0s autopkgtest [02:58:16]: starting date and time: 2025-11-14 02:58:16+0000 0s autopkgtest [02:58:16]: git checkout: 508d4a25 a-v-ssh wait_for_ssh: demote "ssh connection failed" to a debug message 0s autopkgtest [02:58:16]: host juju-7f2275-prod-proposed-migration-environment-9; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.kcpgoplr/out --timeout-copy=6000 --setup-commands 'ln -s /dev/null /etc/systemd/system/bluetooth.service; printf "http_proxy=http://squid.internal:3128\nhttps_proxy=http://squid.internal:3128\nno_proxy=127.0.0.1,127.0.1.1,localhost,localdomain,internal,login.ubuntu.com,archive.ubuntu.com,ports.ubuntu.com,security.ubuntu.com,ddebs.ubuntu.com,changelogs.ubuntu.com,keyserver.ubuntu.com,launchpadlibrarian.net,launchpadcontent.net,launchpad.net,keystone.ps5.canonical.com,objectstorage.prodstack5.canonical.com,radosgw.ps5.canonical.com\n" >> /etc/environment' --apt-pocket=proposed=src:numpy --apt-upgrade pycifrw --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 --env=ADT_TEST_TRIGGERS=numpy/1:2.3.4+ds-3ubuntu1 -- lxd -r lxd-armhf-10.145.243.239 lxd-armhf-10.145.243.239:autopkgtest/ubuntu/resolute/armhf 22s autopkgtest [02:58:38]: testbed dpkg architecture: armhf 24s autopkgtest [02:58:40]: testbed apt version: 3.1.11 28s autopkgtest [02:58:44]: @@@@@@@@@@@@@@@@@@@@ test bed setup 29s autopkgtest [02:58:45]: testbed release detected to be: None 37s autopkgtest [02:58:53]: updating testbed package index (apt update) 39s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease [87.8 kB] 39s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 39s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 39s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 39s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse Sources [22.4 kB] 39s Get:6 http://ftpmaster.internal/ubuntu resolute-proposed/restricted Sources [9848 B] 39s Get:7 http://ftpmaster.internal/ubuntu resolute-proposed/universe Sources [765 kB] 40s Get:8 http://ftpmaster.internal/ubuntu resolute-proposed/main Sources [81.6 kB] 40s Get:9 http://ftpmaster.internal/ubuntu resolute-proposed/main armhf Packages [137 kB] 40s Get:10 http://ftpmaster.internal/ubuntu resolute-proposed/restricted armhf Packages [940 B] 40s Get:11 http://ftpmaster.internal/ubuntu resolute-proposed/universe armhf Packages [400 kB] 40s Get:12 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse armhf Packages [9140 B] 40s Fetched 1514 kB in 1s (1427 kB/s) 42s Reading package lists... 48s autopkgtest [02:59:04]: upgrading testbed (apt dist-upgrade and autopurge) 50s Reading package lists... 50s Building dependency tree... 50s Reading state information... 51s Calculating upgrade... 52s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 54s Reading package lists... 55s Building dependency tree... 55s Reading state information... 55s Solving dependencies... 56s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 59s autopkgtest [02:59:15]: rebooting testbed after setup commands that affected boot 100s autopkgtest [02:59:56]: testbed running kernel: Linux 6.8.0-86-generic #87~22.04.1-Ubuntu SMP PREEMPT_DYNAMIC Mon Sep 29 09:26:46 UTC 2 125s autopkgtest [03:00:21]: @@@@@@@@@@@@@@@@@@@@ apt-source pycifrw 137s Get:1 http://ftpmaster.internal/ubuntu resolute/universe pycifrw 4.4.6-4build2 (dsc) [2180 B] 137s Get:2 http://ftpmaster.internal/ubuntu resolute/universe pycifrw 4.4.6-4build2 (tar) [2856 kB] 137s Get:3 http://ftpmaster.internal/ubuntu resolute/universe pycifrw 4.4.6-4build2 (diff) [16.9 kB] 137s gpgv: Signature made Mon Oct 20 14:24:47 2025 UTC 137s gpgv: using RSA key 25E3FF2D7F469DBE7D0D4E50AFCFEC8E669CE1C2 137s gpgv: Can't check signature: No public key 137s dpkg-source: warning: cannot verify inline signature for ./pycifrw_4.4.6-4build2.dsc: no acceptable signature found 138s autopkgtest [03:00:34]: testing package pycifrw version 4.4.6-4build2 140s autopkgtest [03:00:36]: build not needed 143s autopkgtest [03:00:39]: test command1: preparing testbed 145s Reading package lists... 145s Building dependency tree... 145s Reading state information... 146s Solving dependencies... 146s The following NEW packages will be installed: 146s libblas3 libgfortran5 liblapack3 python3-legacy-cgi python3-numpy 146s python3-numpy-dev python3-ply python3-pycifrw 147s 0 upgraded, 8 newly installed, 0 to remove and 0 not upgraded. 147s Need to get 7609 kB of archives. 147s After this operation, 34.6 MB of additional disk space will be used. 147s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed/main armhf python3-numpy-dev armhf 1:2.3.4+ds-3ubuntu1 [140 kB] 147s Get:2 http://ftpmaster.internal/ubuntu resolute/main armhf libblas3 armhf 3.12.1-7 [133 kB] 147s Get:3 http://ftpmaster.internal/ubuntu resolute/main armhf libgfortran5 armhf 15.2.0-7ubuntu1 [334 kB] 147s Get:4 http://ftpmaster.internal/ubuntu resolute/main armhf liblapack3 armhf 3.12.1-7 [2091 kB] 149s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/main armhf python3-numpy armhf 1:2.3.4+ds-3ubuntu1 [4726 kB] 151s Get:6 http://ftpmaster.internal/ubuntu resolute/main armhf python3-legacy-cgi all 2.6.4-1 [17.0 kB] 151s Get:7 http://ftpmaster.internal/ubuntu resolute/main armhf python3-ply all 3.11-9 [45.8 kB] 151s Get:8 http://ftpmaster.internal/ubuntu resolute/universe armhf python3-pycifrw armhf 4.4.6-4build2 [122 kB] 151s Fetched 7609 kB in 4s (1819 kB/s) 151s Selecting previously unselected package python3-numpy-dev:armhf. 151s (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 ... 65903 files and directories currently installed.) 151s Preparing to unpack .../0-python3-numpy-dev_1%3a2.3.4+ds-3ubuntu1_armhf.deb ... 151s Unpacking python3-numpy-dev:armhf (1:2.3.4+ds-3ubuntu1) ... 151s Selecting previously unselected package libblas3:armhf. 151s Preparing to unpack .../1-libblas3_3.12.1-7_armhf.deb ... 151s Unpacking libblas3:armhf (3.12.1-7) ... 151s Selecting previously unselected package libgfortran5:armhf. 151s Preparing to unpack .../2-libgfortran5_15.2.0-7ubuntu1_armhf.deb ... 151s Unpacking libgfortran5:armhf (15.2.0-7ubuntu1) ... 152s Selecting previously unselected package liblapack3:armhf. 152s Preparing to unpack .../3-liblapack3_3.12.1-7_armhf.deb ... 152s Unpacking liblapack3:armhf (3.12.1-7) ... 152s Selecting previously unselected package python3-numpy. 152s Preparing to unpack .../4-python3-numpy_1%3a2.3.4+ds-3ubuntu1_armhf.deb ... 152s Unpacking python3-numpy (1:2.3.4+ds-3ubuntu1) ... 152s Selecting previously unselected package python3-legacy-cgi. 152s Preparing to unpack .../5-python3-legacy-cgi_2.6.4-1_all.deb ... 152s Unpacking python3-legacy-cgi (2.6.4-1) ... 152s Selecting previously unselected package python3-ply. 152s Preparing to unpack .../6-python3-ply_3.11-9_all.deb ... 152s Unpacking python3-ply (3.11-9) ... 152s Selecting previously unselected package python3-pycifrw. 152s Preparing to unpack .../7-python3-pycifrw_4.4.6-4build2_armhf.deb ... 152s Unpacking python3-pycifrw (4.4.6-4build2) ... 152s Setting up python3-ply (3.11-9) ... 152s Setting up libblas3:armhf (3.12.1-7) ... 152s update-alternatives: using /usr/lib/arm-linux-gnueabihf/blas/libblas.so.3 to provide /usr/lib/arm-linux-gnueabihf/libblas.so.3 (libblas.so.3-arm-linux-gnueabihf) in auto mode 153s Setting up python3-numpy-dev:armhf (1:2.3.4+ds-3ubuntu1) ... 153s Setting up libgfortran5:armhf (15.2.0-7ubuntu1) ... 153s Setting up python3-legacy-cgi (2.6.4-1) ... 153s Setting up liblapack3:armhf (3.12.1-7) ... 153s update-alternatives: using /usr/lib/arm-linux-gnueabihf/lapack/liblapack.so.3 to provide /usr/lib/arm-linux-gnueabihf/liblapack.so.3 (liblapack.so.3-arm-linux-gnueabihf) in auto mode 153s Setting up python3-numpy (1:2.3.4+ds-3ubuntu1) ... 156s Setting up python3-pycifrw (4.4.6-4build2) ... 156s Processing triggers for man-db (2.13.1-1) ... 157s Processing triggers for libc-bin (2.42-2ubuntu2) ... 168s autopkgtest [03:01:04]: test command1: cp dictionaries/ddl.dic tests/ && python3 TestPyCIFRW.py 168s autopkgtest [03:01:04]: test command1: [----------------------- 170s .........................../usr/lib/python3.13/unittest/case.py:606: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'> 170s if method() is not None: 170s ResourceWarning: Enable tracemalloc to get the object allocation traceback 179s .......................No folding in input string... 179s Converted 179s 12345 179s 678910 179s 179s to abc>\ 179s abc> 179s abc>12345 179s abc>678910 179s abc> 179s abc> 179s Found line folded string for prefixing... 179s Found prefix CIF> 179s "\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" 179s Found prefix abc> 179s Removed indent: '12345\n678910\n\n' 179s No folding in input string... 179s Found prefix cif>< 179s Before indenting: '12345\n678910\n\n' 179s After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><' 179s After unindent: '12345\n678910\n\n' 179s numpy data: array(1) 179s 179s loop_ 179s _item_name_1 179s _item_name#2 179s _item_%$#3 179s _address 179s _address2 179s 1 'hello' 15.462 '1 high street' 'Ecuador' 179s 2 'good_bye' -99.34 '2 high street' 'Bolivia' 179s 3 'a space' 10804 '3 high street' 'Colombia' 179s 4 '# 4' 0.0001 '4 high st' 'Mehico' 179s _non_loop_item 'Non loop string item' 179s _number_item 15.65 179s _planet 'Saturn' 179s _satellite 'Titan' 179s _rings 'True' 179s Before: 179s 179s 179s loop_ 179s _item_name_1 179s _item_name#2 179s _item_%$#3 179s 1 'hello' 15.462 179s 2 'good_bye' -99.34 179s 3 'a space' 10804 179s 4 '# 4' 0.0001 179s _non_loop_item 'Non loop string item' 179s _number_item 15.65 179s _planet 'Saturn' 179s _satellite 'Titan' 179s _rings 'True' 179s After: 179s 179s 179s loop_ 179s _item_name_1 179s _item_%$#3 179s 1 15.462 179s 2 -99.34 179s 3 10804 179s 4 0.0001 179s _non_loop_item 'Non loop string item' 179s _number_item 15.65 179s _planet 'Saturn' 179s _satellite 'Titan' 179s _rings 'True' 179s cf.standard is None 179s ['testa', 'testb', 'testc', 'testd'] 179s Writing testa, 179s Writing testb, 179s Writing testc, 179s Writing testd, 179s All blocks output. 179s Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf' 179s Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80' 179s cif_core.dic2.3.1 is a DDL1 dictionary 179s WARNING: ValidCifFile will be removed in the next release. 179s cif_core.dic2.3.1 is a DDL1 dictionary 179s WARNING: ValidCifFile will be removed in the next release. 179s cif_core.dic2.3.1 is a DDL1 dictionary 179s WARNING: ValidCifFile will be removed in the next release. 179s cif_core.dic2.3.1 is a DDL1 dictionary 179s WARNING: ValidCifFile will be removed in the next release. 179s cif_core.dic2.3.1 is a DDL1 dictionary 179s WARNING: ValidCifFile will be removed in the next release. 179s cif_core.dic2.3.1 is a DDL1 dictionary 179s WARNING: ValidCifFile will be removed in the next release. 179s cif_core.dic2.3.1 is a DDL1 dictionary 179s WARNING: ValidCifFile will be removed in the next release. 179s cif_core.dic2.3.1 is a DDL1 dictionary 179s WARNING: ValidCifFile will be removed in the next release. 179s Not matched: [] 179s Validating block global, scope Datablock 179s Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people'] 179s Validating block ii, scope Datablock 179s cif_core.dic2.3.1 is a DDL1 dictionary 179s WARNING: ValidCifFile will be removed in the next release. 179s cif_core.dic2.3.1 is a DDL1 dictionary 179s WARNING: ValidCifFile will be removed in the next release. 179s DDL_DIC3.11.05 is a DDLm dictionary 179s Import mode All applied to following frames 179s ['_units.code'] 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.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 179s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 179s Expansion list:{} 179s Expansion cat/obj values: {} 179s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 179s Doing full dictionary initialisation 179s Target id: _dictionary_valid.application 179s Target id: _import.get 179s Found explicit loop category alias: i for import 179s DDL_DIC3.11.05 is a DDLm dictionary 179s Import mode All applied to following frames 179s ['_units.code'] 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.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 179s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 179s Expansion list:{} 179s Expansion cat/obj values: {} 179s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 179s Doing full dictionary initialisation 179s Target id: _dictionary_valid.application 179s Target id: _import.get 179s Found explicit loop category alias: i for import 179s {'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]} 179s DDL_DIC3.11.05 is a DDLm dictionary 179s Import mode All applied to following frames 179s ['_units.code'] 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.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 179s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 179s Expansion list:{} 179s Expansion cat/obj values: {} 179s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 179s Doing full dictionary initialisation 179s Target id: _dictionary_valid.application 179s Target id: _import.get 179s Found explicit loop category alias: i for import 179s DDL_DIC3.11.05 is a DDLm dictionary 179s Import mode All applied to following frames 179s ['_units.code'] 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{} 181s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries... 181s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 181s Expansion list:{} 181s Expansion cat/obj values: {} 181s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 181s Doing full dictionary initialisation 181s Target id: _dictionary_valid.application 181s Target id: _import.get 181s Found explicit loop category alias: i for import 181s DDL_DIC3.11.05 is a DDLm dictionary 181s Import mode All applied to following frames 181s ['_units.code'] 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.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 181s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 181s Expansion list:{} 181s Expansion cat/obj values: {} 181s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 181s Doing full dictionary initialisation 181s Target id: _dictionary_valid.application 181s Target id: _import.get 181s Found explicit loop category alias: i for import 181s DDL_DIC3.11.05 is a DDLm dictionary 181s Import mode All applied to following frames 181s ['_units.code'] 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.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 181s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 181s Expansion list:{} 181s Expansion cat/obj values: {} 181s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 181s Doing full dictionary initialisation 181s Target id: _dictionary_valid.application 181s Target id: _import.get 181s Found explicit loop category alias: i for import 181s CIF_CORE3.0.06 is a DDLm dictionary 181s Import mode All applied to following frames 182s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 182s TEMPL_ATTR1.4.08 is a DDLm dictionary 182s Import mode All applied to following frames 182s [] 182s Loopable cats:[] 182s Expansion list:{} 182s Expansion cat/obj values: {} 182s Keys for categories{} 182s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 182s COM_VAL1.4.05 is a DDLm dictionary 182s Import mode All applied to following frames 182s [] 182s Loopable cats:[] 182s Expansion list:{} 182s Expansion cat/obj values: {} 182s Keys for categories{} 182s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 182s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 182s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 182s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 184s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 184s CIF_CORE3.0.06 is a DDLm dictionary 184s Import mode contents applied to following frames 184s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 184s Importing following frames in mode contents 185s [('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_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'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', '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_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', '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_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', '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'}])] 185s TEMPL_ATTR1.4.08 is a DDLm dictionary 185s Import mode contents applied to following frames 185s [] 185s Importing following frames in mode contents 185s [] 185s Loopable cats:[] 185s Expansion list:{} 185s Expansion cat/obj values: {} 185s Keys for categories{} 185s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 185s COM_VAL1.4.05 is a DDLm dictionary 185s Import mode contents applied to following frames 185s [] 185s Importing following frames in mode contents 185s [] 185s Loopable cats:[] 185s Expansion list:{} 185s Expansion cat/obj values: {} 185s Keys for categories{} 185s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 185s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 185s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 185s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 187s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]}. 187s CIF_CORE3.0.06 is a DDLm dictionary 187s Import mode All applied to following frames 187s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 187s TEMPL_ATTR1.4.08 is a DDLm dictionary 187s Import mode All applied to following frames 187s [] 187s Loopable cats:[] 187s Expansion list:{} 187s Expansion cat/obj values: {} 187s Keys for categories{} 187s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 187s COM_VAL1.4.05 is a DDLm dictionary 187s Import mode All applied to following frames 187s [] 187s Loopable cats:[] 187s Expansion list:{} 187s Expansion cat/obj values: {} 187s Keys for categories{} 187s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 187s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 187s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 189s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 189s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 189s CIF_CORE3.0.06 is a DDLm dictionary 189s Import mode contents applied to following frames 189s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 189s Importing following frames in mode contents 189s [('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_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'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', '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_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', '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_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', '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'}])] 189s TEMPL_ATTR1.4.08 is a DDLm dictionary 189s Import mode contents applied to following frames 189s [] 189s Importing following frames in mode contents 189s [] 189s Loopable cats:[] 189s Expansion list:{} 189s Expansion cat/obj values: {} 189s Keys for categories{} 189s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 189s COM_VAL1.4.05 is a DDLm dictionary 189s Import mode contents applied to following frames 189s [] 189s Importing following frames in mode contents 189s [] 189s Loopable cats:[] 189s Expansion list:{} 189s Expansion cat/obj values: {} 189s Keys for categories{} 189s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 189s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 189s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 189s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 191s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 191s CIF_MER2.4 is a DDLm dictionary 191s Import mode Full applied to following frames 191s ['pd_group'] 191s Importing following frames in mode Full 191s [('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])] 191s CIF_CORE3.0.06 is a DDLm dictionary 191s Import mode Full applied to following frames 191s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 191s Importing following frames in mode Full 193s [('_atom_type_scat.cromer_mann_b3', []), ('_reflns.limit_h_max', []), ('_atom_site_aniso.b_33_su', []), ('_atom_site.cartn_y', []), ('_geom_torsion.site_symmetry_2', []), ('_atom_site.label_component_3', []), ('_atom_type.atomic_mass', []), ('_atom_sites_cartn_transform.vec_3', []), ('_diffrn_orient_matrix.ub_12', []), ('_geom_torsion.site_symmetry_4', []), ('_cell.length_a', []), ('_diffrn_orient_matrix.ub_32', []), ('_diffrn_orient_matrix.ub_22', []), ('_diffrn_orient_matrix.ub_21', []), ('_diffrn_reflns.limit_h_max', []), ('_cell.angle_alpha_su', []), ('_diffrn_reflns_transf_matrix.21', []), ('_atom_site.fract_z_su', []), ('_atom_sites_cartn_transform.mat_33', []), ('_atom_sites_fract_transform.vec_1', []), ('_cell.angle_alpha', []), ('_diffrn_standard_refln.index_k', []), ('_exptl_crystal_appearance.hue', []), ('_cell.angle_beta', []), ('_diffrn_refln.angle_psi', []), ('_atom_type.radius_bond', []), ('_diffrn_orient_matrix.ub_23', []), ('_atom_type_scat.cromer_mann_b4', []), ('_diffrn_refln.counts_bg_1', []), ('_diffrn_reflns.limit_l_min', []), ('_atom_sites_cartn_transform.mat_11', []), ('_atom_sites_fract_transform.mat_23', []), ('_cell_measurement_refln.index_l', []), ('_atom_sites_fract_transform.mat_21', []), ('_atom_type_scat.cromer_mann_a4', []), ('_atom_type_scat.dispersion_real_cu', []), ('_geom_contact.atom_site_label_2', []), ('_atom_site_aniso.u_33', []), ('_space_group.name_schoenflies', []), ('_atom_site.cartn_x_su', []), ('_atom_type_scat.dispersion_real_mo', []), ('_cell.length_b', []), ('_atom_sites_cartn_transform.mat_31', []), ('_diffrn_orient_refln.angle_phi', []), ('_atom_site_aniso.u_23_su', []), ('_exptl_crystal_face.diffr_psi', []), ('_atom_sites_cartn_transform.mat_21', []), ('_atom_site_aniso.b_12_su', []), ('_diffrn_reflns.limit_l_max', []), ('_diffrn_refln.angle_theta', []), ('_atom_site.fract_x_su', []), ('_geom_contact.site_symmetry_1', []), ('_atom_site_aniso.b_13_su', []), ('_cell.length_c_su', []), ('_atom_sites_fract_transform.mat_11', []), ('_cell.length_a_su', []), ('_geom_bond.site_symmetry_1', []), ('_refln.index_h', []), ('_exptl_crystal_face.index_h', []), ('_geom_torsion.atom_site_label_1', []), ('_atom_site.fract_z', []), ('_atom_sites_cartn_transform.vec_1', []), ('_atom_site_aniso.u_13', []), ('_atom_site_aniso.b_23_su', []), ('_cell.length_b_su', []), ('_refln.index_k', []), ('_geom_contact.site_symmetry_2', []), ('_cell_measurement_refln.index_k', []), ('_atom_site.label_component_2', []), ('_display_colour.red', []), ('_diffrn_orient_refln.index_h', []), ('_atom_type_scat.hi_ang_fox_c0', []), ('_diffrn_refln.counts_bg_2', []), ('_atom_site.label_component_0', []), ('_atom_type_scat.cromer_mann_b2', []), ('_atom_site.cartn_z_su', []), ('_atom_sites_cartn_transform.mat_32', []), ('_atom_site_aniso.b_11', []), ('_atom_type_scat.cromer_mann_b1', []), ('_diffrn_reflns_transf_matrix.31', []), ('_atom_sites_fract_transform.mat_32', []), ('_atom_sites_cartn_transform.mat_12', []), ('_refln.index_l', []), ('_atom_type.display_colour', []), ('_reflns.limit_l_max', []), ('_geom_hbond.site_symmetry_h', []), ('_atom_site_aniso.b_33', []), ('_diffrn_orient_matrix.ub_31', []), ('_diffrn_reflns.limit_k_max', []), ('_atom_site_aniso.u_12', []), ('_geom_hbond.site_symmetry_a', []), ('_diffrn_refln.counts_peak', []), ('_atom_site_aniso.u_11_su', []), ('_atom_site.fract_y', []), ('_atom_site_aniso.b_22_su', []), ('_exptl_crystal_face.diffr_phi', []), ('_atom_site.label_component_1', []), ('_geom_torsion.atom_site_label_2', []), ('_diffrn_orient_refln.angle_psi', []), ('_atom_site.label', []), ('_cell.angle_gamma_su', []), ('_atom_sites_cartn_transform.mat_22', []), ('_atom_type.atomic_number', []), ('_atom_sites_fract_transform.mat_22', []), ('_diffrn_reflns_transf_matrix.23', []), ('_diffrn_orient_refln.index_k', []), ('_diffrn_refln.index_k', []), ('_atom_sites_fract_transform.vec_3', []), ('_geom_torsion.atom_site_label_4', []), ('_atom_type_scat.cromer_mann_a3', []), ('_atom_site.label_component_6', []), ('_diffrn_orient_matrix.ub_33', []), ('_geom_contact.atom_site_label_1', []), ('_geom_angle.site_symmetry_1', []), ('_atom_site_aniso.b_12', []), ('_atom_type_scat.cromer_mann_a2', []), ('_diffrn_reflns_transf_matrix.33', []), ('_atom_site_aniso.b_22', []), ('_atom_site.cartn_z', []), ('_geom_torsion.site_symmetry_1', []), ('_geom_bond.atom_site_label_1', []), ('_space_group.name_h-m_ref', []), ('_diffrn_orient_matrix.ub_13', []), ('_atom_site_aniso.u_12_su', []), ('_atom_type.electron_count', []), ('_atom_sites_fract_transform.mat_31', []), ('_reflns.limit_l_min', []), ('_diffrn_reflns.limit_h_min', []), ('_diffrn_reflns_transf_matrix.11', []), ('_diffrn_refln.angle_chi', []), ('_atom_type_scat.cromer_mann_a1', []), ('_geom_bond.atom_site_label_2', []), ('_exptl_crystal_face.diffr_kappa', []), ('_atom_type_scat.hi_ang_fox_c3', []), ('_atom_site_aniso.u_22_su', []), ('_atom_site.cartn_y_su', []), ('_geom_angle.site_symmetry_2', []), ('_diffrn_refln.counts_total', []), ('_atom_sites_fract_transform.vec_2', []), ('_diffrn_reflns.limit_k_min', []), ('_reflns.limit_k_min', []), ('_atom_sites_fract_transform.mat_13', []), ('_diffrn_refln.counts_net', []), ('_reflns.limit_h_min', []), ('_diffrn_reflns_transf_matrix.32', []), ('_diffrn_orient_refln.angle_chi', []), ('_diffrn_orient_refln.angle_omega', []), ('_diffrn_refln.index_l', []), ('_geom_hbond.atom_site_label_a', []), ('_geom_hbond.atom_site_label_d', []), ('_atom_sites_fract_transform.mat_33', []), ('_diffrn_refln.angle_kappa', []), ('_diffrn_orient_refln.angle_kappa', []), ('_diffrn_reflns_transf_matrix.12', []), ('_geom_angle.site_symmetry_3', []), ('_geom_torsion.atom_site_label_3', []), ('_atom_type_scat.dispersion_imag_mo', []), ('_exptl_crystal_face.index_l', []), ('_atom_site.fract_y_su', []), ('_diffrn_orient_refln.index_l', []), ('_atom_type.element_symbol', []), ('_diffrn_orient_matrix.ub_11', []), ('_atom_site_aniso.u_22', []), ('_diffrn_refln.index_h', []), ('_atom_site_aniso.u_23', []), ('_geom_hbond.atom_site_label_h', []), ('_display_colour.blue', []), ('_atom_site_aniso.u_11', []), ('_exptl_crystal_face.index_k', []), ('_diffrn_source.target', []), ('_cell.length_c', []), ('_atom_sites_cartn_transform.mat_13', []), ('_exptl_crystal_face.diffr_chi', []), ('_atom_site.cartn_x', []), ('_diffrn_refln.angle_omega', []), ('_geom_bond.site_symmetry_2', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_atom_sites_cartn_transform.vec_2', []), ('_geom_angle.atom_site_label_3', []), ('_reflns.limit_k_max', []), ('_model_site.symop', []), ('_display_colour.hue', []), ('_geom_hbond.site_symmetry_d', []), ('_model_site.display_colour', []), ('_diffrn_refln.angle_phi', []), ('_diffrn_orient_refln.angle_theta', []), ('_atom_sites_cartn_transform.mat_23', []), ('_diffrn_reflns_transf_matrix.13', []), ('_display_colour.green', []), ('_atom_site_aniso.u_33_su', []), ('_cell.angle_gamma', []), ('_diffrn_reflns_transf_matrix.22', []), ('_geom_torsion.site_symmetry_3', []), ('_cell_measurement_refln.index_h', []), ('_atom_site_aniso.b_11_su', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_diffrn_standard_refln.index_h', []), ('_atom_site.label_component_4', []), ('_atom_type_scat.dispersion_imag_cu', []), ('_cell.angle_beta_su', []), ('_atom_site.fract_x', []), ('_atom_sites_fract_transform.mat_12', []), ('_atom_site_aniso.b_23', []), ('_diffrn_standard_refln.index_l', []), ('_geom_angle.atom_site_label_1', []), ('_atom_site_aniso.b_13', []), ('_atom_site_aniso.u_13_su', []), ('_atom_site.label_component_5', []), ('_atom_type_scat.cromer_mann_c', [])]. 193s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 193s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 193s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 193s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 193s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/cif_core_ddlm.dic to cached dictionaries 193s Loopable cats:['pd_calc', 'pd_block_diffractogram', 'refln'] 193s Expansion list:{} 193s Expansion cat/obj values: {} 193s Keys for categories{'pd_calc': [['_pd_calc.point_id']], 'pd_block_diffractogram': [['_pd_block_diffractogram.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l', '_pd_refln.phase_id']]} 194s CIF_CORE3.0.06 is a DDLm dictionary 194s Import mode All applied to following frames 194s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 194s TEMPL_ATTR1.4.08 is a DDLm dictionary 194s Import mode All applied to following frames 194s [] 194s Loopable cats:[] 194s Expansion list:{} 194s Expansion cat/obj values: {} 194s Keys for categories{} 194s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 194s COM_VAL1.4.05 is a DDLm dictionary 194s Import mode All applied to following frames 194s [] 194s Loopable cats:[] 194s Expansion list:{} 194s Expansion cat/obj values: {} 194s Keys for categories{} 194s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 194s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 194s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 196s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 196s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 196s CIF_CORE3.0.06 is a DDLm dictionary 196s Import mode contents applied to following frames 196s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 196s Importing following frames in mode contents 197s [('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_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'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', '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_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', '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_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', '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'}])] 197s TEMPL_ATTR1.4.08 is a DDLm dictionary 197s Import mode contents applied to following frames 197s [] 197s Importing following frames in mode contents 197s [] 197s Loopable cats:[] 197s Expansion list:{} 197s Expansion cat/obj values: {} 197s Keys for categories{} 197s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 197s COM_VAL1.4.05 is a DDLm dictionary 197s Import mode contents applied to following frames 197s [] 197s Importing following frames in mode contents 197s [] 197s Loopable cats:[] 197s Expansion list:{} 197s Expansion cat/obj values: {} 197s Keys for categories{} 197s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 197s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 197s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 197s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 197s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]}....../usr/lib/python3.13/unittest/case.py:606: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'> 197s if method() is not None: 197s ResourceWarning: Enable tracemalloc to get the object allocation traceback 199s ......... 199s Writing Test, 199s WARNING: following blocks not output: ['savelevel1', 'savelevel2'] 199s The comma is ok if, the quotes 199s are ok 199s Writing Test, 199s All blocks output. 199s Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]] 199s ['Real', 'Real', 'Real'] 199s ['Real', ['Integer', 'Real'], 'Real'] 199s CIF_CORE3.0.06 is a DDLm dictionary 199s Import mode All applied to following frames 199s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 199s TEMPL_ATTR1.4.08 is a DDLm dictionary 199s Import mode All applied to following frames 199s [] 199s Loopable cats:[] 199s Expansion list:{} 199s Expansion cat/obj values: {} 199s Keys for categories{} 199s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 199s COM_VAL1.4.05 is a DDLm dictionary 199s Import mode All applied to following frames 199s [] 199s Loopable cats:[] 199s Expansion list:{} 199s Expansion cat/obj values: {} 199s Keys for categories{} 199s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 199s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 199s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 199s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 199s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 199s Doing full dictionary initialisation 199s Target id: _model_site.fract_xyz 199s Found explicit loop category alias: m for model_site 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: _diffrn_orient_refln.hkl 199s Found explicit loop category alias: a for diffrn_orient_refln 199s Target id: geom_angle 199s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 199s dmin = ciffile['_geom.bond_distance_min'] 199s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_model_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range1 = range(len(ciffile[__pycitems[0]])) 199s for i in __loop_range1: 199s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 199s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_model_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range2 = range(len(ciffile[__pycitems[0]])) 199s for j in __loop_range2: 199s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 199s continue 199s 199s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 199s 199s d1 = numpy.linalg.norm( v1) 199s 199s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 199s continue 199s 199s 199s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 199s 199s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_model_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range3 = range(len(ciffile[__pycitems[0]])) 199s __loop_range3 = [a for a in __loop_range3 if a > j] 199s for k in __loop_range3: 199s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 199s continue 199s 199s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 199s 199s d2 = numpy.linalg.norm( v2) 199s 199s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 199s continue 199s 199s 199s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 199s 199s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 199s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 199s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 199s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 199s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 199s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 199s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 199s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 199s 199s 199s 199s 199s 199s 199s 199s 199s Target id: _refln.f_squared_meas_su 199s Target id: _diffrn_refln.hkl 199s Found explicit loop category alias: a for diffrn_refln 199s Target id: _space_group_symop.r 199s Target id: _cell.reciprocal_vector_b 199s Found explicit loop category alias: c for cell 199s Target id: _cell.convert_uij_to_betaij 199s Found explicit loop category alias: c for cell 199s Target id: _space_group.multiplicity 199s Target id: _geom_contact.distance 199s Found explicit loop category alias: c for geom_contact 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: _refine_ls.f_calc_precision 199s Target id: _atom_sites_cartn_transform.mat_33 199s Target id: _atom_sites_cartn_transform.vector 199s Target id: _atom_sites_cartn_transform.mat_11 199s Target id: _refine_diff.density_max 199s Target id: _cell.vector_c 199s Target id: geom_contact 199s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 199s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_model_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range1 = range(len(ciffile[__pycitems[0]])) 199s for __pi1 in __loop_range1: 199s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 199s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 199s 199s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_model_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range2 = range(len(ciffile[__pycitems[0]])) 199s for __pi2 in __loop_range2: 199s if ciffile["_model_site.symop"][__pi2]!='1_555': 199s continue 199s 199s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 199s 199s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 199s 199s label = ciffile["_model_site.label"][__pi2] 199s 199s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_space_group_symop.id'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range3 = range(len(ciffile[__pycitems[0]])) 199s for ns in __loop_range3: 199s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 199s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 199s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 199s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 199s tran = list( StarList([i,j,k])) 199s bxyz = drel_runtime.drel_add(axyz,tran) 199s 199s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 199s 199s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 199s 199s if dradc: 199s continue 199s 199s 199s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 199s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 199s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 199s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 199s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 199s 199s 199s 199s 199s 199s 199s 199s 199s 199s 199s 199s 199s Target id: _cell.reciprocal_length_b 199s Target id: _atom_sites_cartn_transform.mat_31 199s Target id: _space_group_symop.id 199s Target id: _atom_sites_cartn_transform.mat_21 199s Target id: _diffrn_orient_matrix.ubij 199s Found explicit loop category alias: o for diffrn_orient_matrix 199s Target id: _cell.reciprocal_angle_gamma 199s Found explicit loop category alias: c for cell 199s Target id: _geom_hbond.distance_ha 199s Found explicit loop category alias: g for geom_hbond 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: _diffrn_reflns_transf_matrix.tij 199s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 199s Target id: _model_site.type_symbol 199s Target id: _refln.a_calc 199s Target id: _atom_site.cartn_xyz 199s Found explicit loop category alias: a for atom_site 199s Target id: _refln.f_complex 199s Found explicit loop category alias: r for refln 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_type_scat 199s Target id: _cell.volume 199s Found explicit loop category alias: c for cell 199s Target id: _atom_type.key 199s Target id: _reflns_shell.d_res_limits 199s Found explicit loop category alias: s for reflns_shell 199s Target id: _model_site.cartn_xyz 199s Found explicit loop category alias: m for model_site 199s Target id: _cell.reciprocal_length_c 199s Target id: _atom_type_scat.dispersion 199s Found explicit loop category alias: s for atom_type_scat 199s Target id: _cell.atomic_mass 199s Target id: _atom_sites_cartn_transform.mat_32 199s Target id: _atom_sites_cartn_transform.mat_12 199s Target id: _cell.orthogonal_matrix 199s Found explicit loop category alias: c for cell 199s Target id: _refln.f_meas_su 199s Target id: _atom_type_scat.cromer_mann_coeffs 199s Found explicit loop category alias: t for atom_type_scat 199s Target id: _exptl_crystal_face.hkl 199s Found explicit loop category alias: f for exptl_crystal_face 199s Target id: _refln.d_spacing 199s Target id: _space_group_symop.t 199s Target id: _refln.sin_theta_over_lambda 199s Found explicit loop category alias: r for refln 199s Target id: _atom_sites_cartn_transform.mat_22 199s Target id: _display_colour.rgb 199s Found explicit loop category alias: c for display_colour 199s Target id: _atom_site.site_symmetry_multiplicity 199s Found explicit loop category alias: a for atom_site 199s Target id: _atom_site_aniso.matrix_b 199s Found explicit loop category alias: a for atom_site_aniso 199s Target id: _atom_site.fract_xyz 199s Found explicit loop category alias: a for atom_site 199s Target id: _cell.reciprocal_orthogonal_matrix 199s Target id: _geom_bond.distance 199s Found explicit loop category alias: b for geom_bond 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: _cell.reciprocal_vector_c 199s Found explicit loop category alias: c for cell 199s Target id: _refln.b_calc 199s Target id: _space_group_symop.seitz_matrix 199s Target id: _refln.a_meas 199s Target id: _atom_site_aniso.matrix_u 199s Found explicit loop category alias: a for atom_site_aniso 199s Target id: _atom_sites_fract_transform.vector 199s Found explicit loop category alias: t for atom_sites_fract_transform 199s Target id: _refine_diff.density_min 199s Target id: _atom_site_aniso.type_symbol 199s Target id: _atom_sites_cartn_transform.matrix 199s Target id: _diffrn_reflns.limit_min 199s Found explicit loop category alias: t for diffrn_reflns 199s Target id: _geom_hbond.distance_dh 199s Found explicit loop category alias: g for geom_hbond 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: geom_torsion 199s Syntax error at position 1410, line 3027 token =, value = 199s Surrounding text: .atom_site_label_1 = m1.label 199s .atom_site_label_2 *= m2.label 199s .atom_site_label_3 = m3.label 199s 199s Syntax error in method for geom_torsion; leaving as is 199s ("", 'SyntaxError()') 199s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 199s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 199s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 199s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 199s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 199s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 199s tok = call_errorfunc(self.errorfunc, errtoken, self) 199s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 199s r = errorfunc(token) 199s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 199s raise SyntaxError 199s None 199s Target id: _exptl_crystal.f_000 199s Target id: _geom_hbond.angle_dha 199s Found explicit loop category alias: a for geom_hbond 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: _model_site.radius_bond 199s Found explicit loop category alias: m for model_site 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_type 199s Target id: _reflns.limit_max 199s Found explicit loop category alias: t for reflns 199s Target id: _atom_site.tensor_beta 199s Found explicit loop category alias: a for atom_site 199s Target id: _cell.reciprocal_angle_beta 199s Found explicit loop category alias: c for cell 199s Target id: _refln.f_calc 199s Target id: _reflns.limit_min 199s Found explicit loop category alias: t for reflns 199s Target id: _exptl_crystal.density_diffrn 199s Target id: _refln.f_squared_meas 199s Target id: _atom_type_scat.hi_ang_fox_coeffs 199s Found explicit loop category alias: t for atom_type_scat 199s Target id: _geom_hbond.distance_da 199s Found explicit loop category alias: g for geom_hbond 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: model_site 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_type 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_type 199s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 199s atomlist = list() 199s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_atom_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range1 = range(len(ciffile[__pycitems[0]])) 199s for __pi1 in __loop_range1: 199s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 199s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 199s 199s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 199s 199s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 199s 199s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 199s 199s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 199s 199s 199s molelist = list() 199s dmin = ciffile['_geom.bond_distance_min'] 199s m = 0 199s n = 0 199s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 199s if m1!=0: 199s continue 199s 199s m = drel_runtime.aug_add(m,1) 199s 199s n = drel_runtime.aug_add(n,1) 199s 199s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 199s 199s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 199s 199s while True: 199s connect = "no" 199s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 199s if m2!=m: 199s continue 199s 199s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 199s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 199s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_space_group_symop.id'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range2 = range(len(ciffile[__pycitems[0]])) 199s for ns in __loop_range2: 199s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 199s bxyz,tran = Closest( axyz,a2,ciffile) 199s 199s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 199s 199s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 199s 199s if d>dmin and d %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_model_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range1 = range(len(ciffile[__pycitems[0]])) 199s for i in __loop_range1: 199s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 199s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_model_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range2 = range(len(ciffile[__pycitems[0]])) 199s for j in __loop_range2: 199s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 199s continue 199s 199s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 199s 199s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 199s continue 199s 199s 199s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 199s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 199s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 199s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 199s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 199s 199s 199s 199s 199s 199s 199s Target id: _space_group_symop.rt 199s Target id: _atom_type_scat.dispersion_imag 199s Found explicit loop category alias: q for atom_type_scat 199s Target id: _model_site.adp_matrix_beta 199s Found explicit loop category alias: m for model_site 199s Set sub_subject to atom_site 199s Set sub_subject to space_group_symop 199s Target id: _cell.vector_a 199s Target id: _cell.convert_uiso_to_uij 199s Found explicit loop category alias: c for cell 199s Target id: _refln.hkl 199s Found explicit loop category alias: r for refln 199s Target id: _refln.form_factor_table 199s Found explicit loop category alias: r for refln 199s Target id: _atom_type_scat.dispersion_real 199s Found explicit loop category alias: q for atom_type_scat 199s Target id: _refine_diff.density_rms 199s Target id: _cell.reciprocal_length_a 199s Target id: _atom_sites_cartn_transform.mat_13 199s Target id: _atom_type.number_in_cell 199s Found explicit loop category alias: t for atom_type 199s Target id: _atom_type.radius_contact 199s Target id: _atom_site.type_symbol 199s Target id: _refln.f_squared_calc 199s Target id: _cell.vector_b 199s Target id: _geom_angle.value 199s Found explicit loop category alias: a for geom_angle 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: _diffrn_standard_refln.hkl 199s Found explicit loop category alias: d for diffrn_standard_refln 199s Target id: _cell.metric_tensor 199s Found explicit loop category alias: c for cell 199s Target id: _refln.f_meas 199s Target id: _refine_ls.r_factor_all 199s Target id: _model_site.adp_eigen_system 199s Target id: _refln.intensity_calc 199s Target id: _cell.reciprocal_angle_alpha 199s Found explicit loop category alias: c for cell 199s Target id: _atom_sites_cartn_transform.mat_23 199s Target id: _exptl_crystal.colour 199s Target id: atom_type 199s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 199s typelist = list() 199s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_atom_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range1 = range(len(ciffile[__pycitems[0]])) 199s for __pi1 in __loop_range1: 199s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 199s if type not in typelist: 199s typelist = drel_runtime.aug_append(typelist,type) 199s 199s 199s 199s for type in copy(typelist): 199s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 199s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 199s 199s 200s 200s Target id: _diffrn_reflns.limit_max 200s Found explicit loop category alias: t for diffrn_reflns 200s Target id: _atom_sites_fract_transform.matrix 200s Found explicit loop category alias: a for atom_sites_fract_transform 200s Target id: _refln.b_meas 200s Target id: _space_group.crystal_system 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 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 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 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 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 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 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 '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 '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 '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 _cell.volume: is_value False provide_value False value '635.3' 200s CalcOldAlias target is '635.3' 200s All recursive calls will set allow_defaults to False 200s Recursion watch: call stack: ['_cell_volume'] 200s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 200s Executing function for _cell.volume: 200s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a'] 200s Aliases for _cell.vector_a: [] 200s Executing function for _cell.vector_a: 200s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 200s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 200s Executing function for _cell.orthogonal_matrix: 200s _cell.length_a: is_value False provide_value True value '11.520(12)' 200s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 200s Multiply 11.52 and 0.9998942911478927 200s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma']: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. 200s /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. 200s return numpy.matrix(input_arg),True 200s /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. 200s return matrix(data, dtype=dtype, copy=False) 201s . 201s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 201s Executing function for _cell.reciprocal_angle_gamma: 201s _cell.angle_alpha: is_value False provide_value True value '90.00000' 201s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 201s Multiply 6.123233995736766e-17 and -0.014539825647274367 201s _cell.angle_gamma: is_value False provide_value True value '90.00000' 201s _cell.angle_alpha: is_value False provide_value True value '90.00000' 201s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 201s Multiply 1.0 and 0.9998942911478927 201s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 201s Multiply 11.518782234023725 and 1.0 201s _cell.length_a: is_value False provide_value True value '11.520(12)' 201s Multiply -1 and 11.52 201s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 201s Multiply -11.52 and 0.9998942911478927 201s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 201s Multiply -11.518782234023725 and -1.6081226496766364e-16 201s _cell.length_b: is_value False provide_value True value '11.210(11)' 201s _cell.angle_alpha: is_value False provide_value True value '90.00000' 201s Multiply 11.21 and 1.0 201s _cell.length_a: is_value False provide_value True value '11.520(12)' 201s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 201s Multiply 11.52 and -0.014539825647274367 201s _cell.length_b: is_value False provide_value True value '11.210(11)' 201s _cell.angle_alpha: is_value False provide_value True value '90.00000' 201s Multiply 11.21 and 6.123233995736766e-17 201s _cell.length_c: is_value False provide_value True value '4.920(5)' 201s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 201s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 201s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 201s Recursion watch: call stack: ['_cell_volume', '_cell.vector_b'] 201s Aliases for _cell.vector_b: [] 201s Executing function for _cell.vector_b: 201s _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]] 201s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 201s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 201s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 201s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 201s Recursion watch: call stack: ['_cell_volume', '_cell.vector_c'] 201s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 201s Executing function for _cell.vector_c: 201s _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]] 201s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 201s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 201s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 201s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 201s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 201s Set _cell_volume to derived value 635.2977003095574 201s CIF_CORE3.0.06 is a DDLm dictionary 201s Import mode All applied to following frames 202s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 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.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 202s COM_VAL1.4.05 is a DDLm dictionary 202s Import mode All applied to following frames 202s [] 202s Loopable cats:[] 202s Expansion list:{} 202s Expansion cat/obj values: {} 202s Keys for categories{} 202s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 202s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 202s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 202s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 202s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 202s Doing full dictionary initialisation 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: _diffrn_orient_refln.hkl 202s Found explicit loop category alias: a for diffrn_orient_refln 202s Target id: geom_angle 202s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 202s dmin = ciffile['_geom.bond_distance_min'] 202s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_model_site.label'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range1 = range(len(ciffile[__pycitems[0]])) 202s for i in __loop_range1: 202s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 202s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_model_site.label'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range2 = range(len(ciffile[__pycitems[0]])) 202s for j in __loop_range2: 202s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 202s continue 202s 202s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 202s 202s d1 = numpy.linalg.norm( v1) 202s 202s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 202s continue 202s 202s 202s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 202s 202s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_model_site.label'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range3 = range(len(ciffile[__pycitems[0]])) 202s __loop_range3 = [a for a in __loop_range3 if a > j] 202s for k in __loop_range3: 202s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 202s continue 202s 202s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 202s 202s d2 = numpy.linalg.norm( v2) 202s 202s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 202s continue 202s 202s 202s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 202s 202s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 202s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 202s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 202s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 202s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 202s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 202s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 202s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 202s 202s 202s 202s 202s 202s 202s 202s 202s Target id: _refln.f_squared_meas_su 202s Target id: _diffrn_refln.hkl 202s Found explicit loop category alias: a for diffrn_refln 202s Target id: _space_group_symop.r 202s Target id: _cell.reciprocal_vector_b 202s Found explicit loop category alias: c for cell 202s Target id: _cell.convert_uij_to_betaij 202s Found explicit loop category alias: c for cell 202s Target id: _space_group.multiplicity 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: _refine_ls.f_calc_precision 202s Target id: _atom_sites_cartn_transform.mat_33 202s Target id: _atom_sites_cartn_transform.vector 202s Target id: _atom_sites_cartn_transform.mat_11 202s Target id: _refine_diff.density_max 202s Target id: _cell.vector_c 202s Target id: geom_contact 202s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 202s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_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.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_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.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 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: _cell.reciprocal_length_b 202s Target id: _atom_sites_cartn_transform.mat_31 202s Target id: _space_group_symop.id 202s Target id: _atom_sites_cartn_transform.mat_21 202s Target id: _diffrn_orient_matrix.ubij 202s Found explicit loop category alias: o for diffrn_orient_matrix 202s Target id: _cell.reciprocal_angle_gamma 202s Found explicit loop category alias: c for cell 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: _diffrn_reflns_transf_matrix.tij 202s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 202s Target id: _model_site.type_symbol 202s Target id: _refln.a_calc 202s Target id: _atom_site.cartn_xyz 202s Found explicit loop category alias: a for atom_site 202s Target id: _refln.f_complex 202s Found explicit loop category alias: r for refln 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_type_scat 202s Target id: _cell.volume 202s Found explicit loop category alias: c for cell 202s Target id: _atom_type.key 202s Target id: _reflns_shell.d_res_limits 202s Found explicit loop category alias: s for reflns_shell 202s Target id: _model_site.cartn_xyz 202s Found explicit loop category alias: m for model_site 202s Target id: _cell.reciprocal_length_c 202s Target id: _atom_type_scat.dispersion 202s Found explicit loop category alias: s for atom_type_scat 202s Target id: _cell.atomic_mass 202s Target id: _atom_sites_cartn_transform.mat_32 202s Target id: _atom_sites_cartn_transform.mat_12 202s Target id: _cell.orthogonal_matrix 202s Found explicit loop category alias: c for cell 202s Target id: _refln.f_meas_su 202s Target id: _atom_type_scat.cromer_mann_coeffs 202s Found explicit loop category alias: t for atom_type_scat 202s Target id: _exptl_crystal_face.hkl 202s Found explicit loop category alias: f for exptl_crystal_face 202s Target id: _refln.d_spacing 202s Target id: _space_group_symop.t 202s Target id: _refln.sin_theta_over_lambda 202s Found explicit loop category alias: r for refln 202s Target id: _atom_sites_cartn_transform.mat_22 202s Target id: _display_colour.rgb 202s Found explicit loop category alias: c for display_colour 202s Target id: _atom_site.site_symmetry_multiplicity 202s Found explicit loop category alias: a for atom_site 202s Target id: _atom_site_aniso.matrix_b 202s Found explicit loop category alias: a for atom_site_aniso 202s Target id: _atom_site.fract_xyz 202s Found explicit loop category alias: a for atom_site 202s Target id: _cell.reciprocal_orthogonal_matrix 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: _cell.reciprocal_vector_c 202s Found explicit loop category alias: c for cell 202s Target id: _refln.b_calc 202s Target id: _space_group_symop.seitz_matrix 202s Target id: _refln.a_meas 202s Target id: _atom_site_aniso.matrix_u 202s Found explicit loop category alias: a for atom_site_aniso 202s Target id: _atom_sites_fract_transform.vector 202s Found explicit loop category alias: t for atom_sites_fract_transform 202s Target id: _refine_diff.density_min 202s Target id: _atom_site_aniso.type_symbol 202s Target id: _atom_sites_cartn_transform.matrix 202s Target id: _diffrn_reflns.limit_min 202s Found explicit loop category alias: t for diffrn_reflns 202s Target id: _geom_hbond.distance_dh 202s Found explicit loop category alias: g for geom_hbond 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Target id: geom_torsion 202s Syntax error at position 1410, line 9081 token =, value = 202s Surrounding text: .atom_site_label_1 = m1.label 202s .atom_site_label_2 *= m2.label 202s .atom_site_label_3 = m3.label 202s 202s Syntax error in method for geom_torsion; leaving as is 202s ("", 'SyntaxError()') 202s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 202s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 202s 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: _exptl_crystal.f_000 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.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: _reflns.limit_max 202s Found explicit loop category alias: t for reflns 202s Target id: _atom_site.tensor_beta 202s Found explicit loop category alias: a for atom_site 202s Target id: _cell.reciprocal_angle_beta 202s Found explicit loop category alias: c for cell 202s Target id: _refln.f_calc 202s Target id: _reflns.limit_min 202s Found explicit loop category alias: t for reflns 202s Target id: _exptl_crystal.density_diffrn 202s Target id: _refln.f_squared_meas 202s Target id: _atom_type_scat.hi_ang_fox_coeffs 202s Found explicit loop category alias: t for atom_type_scat 202s Target id: _geom_hbond.distance_da 202s Found explicit loop category alias: g for geom_hbond 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Target id: 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.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 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.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_space_group_symop.id'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range2 = range(len(ciffile[__pycitems[0]])) 202s for ns in __loop_range2: 202s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 202s bxyz,tran = Closest( axyz,a2,ciffile) 202s 202s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 202s 202s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 202s 202s if d>dmin and d %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_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.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_model_site.label'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range2 = range(len(ciffile[__pycitems[0]])) 202s for j in __loop_range2: 202s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 202s continue 202s 202s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 202s 202s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 202s continue 202s 202s 202s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 202s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 202s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 202s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 202s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 202s 202s 202s 202s 202s 202s 202s Target id: _space_group_symop.rt 202s Target id: _atom_type_scat.dispersion_imag 202s Found explicit loop category alias: q for atom_type_scat 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.vector_a 202s Target id: _cell.convert_uiso_to_uij 202s Found explicit loop category alias: c for cell 202s Target id: _refln.hkl 202s Found explicit loop category alias: r for refln 202s Target id: _refln.form_factor_table 202s Found explicit loop category alias: r for refln 202s Target id: _atom_type_scat.dispersion_real 202s Found explicit loop category alias: q for atom_type_scat 202s Target id: _refine_diff.density_rms 202s Target id: _cell.reciprocal_length_a 202s Target id: _atom_sites_cartn_transform.mat_13 202s Target id: _atom_type.number_in_cell 202s Found explicit loop category alias: t for atom_type 202s Target id: _atom_type.radius_contact 202s Target id: _atom_site.type_symbol 202s Target id: _refln.f_squared_calc 202s Target id: _cell.vector_b 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: _diffrn_standard_refln.hkl 202s Found explicit loop category alias: d for diffrn_standard_refln 202s Target id: _cell.metric_tensor 202s Found explicit loop category alias: c for cell 202s Target id: _refln.f_meas 202s Target id: _refine_ls.r_factor_all 202s Target id: _model_site.adp_eigen_system 202s Target id: _refln.intensity_calc 202s Target id: _cell.reciprocal_angle_alpha 202s Found explicit loop category alias: c for cell 202s Target id: _atom_sites_cartn_transform.mat_23 202s Target id: _exptl_crystal.colour 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.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 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: _diffrn_reflns.limit_max 202s Found explicit loop category alias: t for diffrn_reflns 202s Target id: _atom_sites_fract_transform.matrix 202s Found explicit loop category alias: a for atom_sites_fract_transform 202s Target id: _refln.b_meas 202s Target id: _space_group.crystal_system 202s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 202s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 202s Keyed packet: ['Evaluation', '\n Function 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 }'] 202s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 202s Keyed packet: ['Evaluation', "\n Function 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 }"] 202s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 202s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 202s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 202s def Closest (v,w,ciffile): 202s d = numpy.subtract(v,w) 202s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 202s 202s Closest = list( [drel_runtime.drel_add(v,t),t]) 202s 202s 202s return Closest 202s 202s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 202s def AtomType (s,ciffile): 202s m = len( s) 202s n = 1 202s 202s if m>1 and s[1] not in '0123456789': 202s n = 2 202s 202s 202s if m>2 and s[2] in '+-': 202s n = 3 202s 202s 202s if m>3 and s[3] in '+-': 202s n = 4 202s 202s 202s AtomType = s[0:n] 202s 202s 202s return AtomType 202s 202s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 202s def SeitzFromJones (j,ciffile): 202s joneschrs = "123456xyz/,+- " 202s 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') 202s 202s axis = 0 202s 202s sign = 1 202s 202s inum = 0 202s 202s for i in range(0,numpy.subtract(len( j),1)+1,1): 202s c = j[i] 202s if c not in joneschrs: 202s print( 'illegal char in symmetry xyz') 202s 202s 202s if c==' ': 202s continue 202s 202s 202s if c==',': 202s axis = drel_runtime.aug_add(axis,1) 202s inum = 0 202s 202s sign = 1 202s 202s 202s elif c=='+': 202s sign = drel_runtime.drel_dot(+1,1) 202s 202s elif c=='-': 202s sign = drel_runtime.drel_dot(-1,1) 202s 202s elif c=='x': 202s s[axis,0] = sign 202s 202s elif c=='y': 202s s[axis,1] = sign 202s 202s elif c=='z': 202s s[axis,2] = sign 202s 202s else: 202s if inum==0: 202s m = int( c) 202s 202s if inum==1 and c!='/': 202s print( 'illegal num in symmetry xyz') 202s 202s 202s if inum==2: 202s n = int( c) 202s if n==5: 202s print( 'illegal translation in symmetry xyz') 202s 202s 202s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 202s 202s sign = 1 202s 202s 202s 202s inum = drel_runtime.aug_add(inum,1) 202s 202s 202s 202s 202s 202s SeitzFromJones = s 202s 202s 202s return SeitzFromJones 202s 202s Set sub_subject to space_group_symop 202s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 202s def SymEquiv (c,x,ciffile): 202s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 202s 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)) 202s 202s 202s return SymEquiv 202s 202s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 202s def Symop (n,t,ciffile): 202s d = drel_runtime.drel_add(t,5) 202s 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])) 202s 202s 202s return Symop 202s 202s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 202s def SymLat (s,ciffile): 202s if s[0]==' ': 202s v = StarList([5,5,5]) 202s 202s else: 202s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 202s 202s SymLat = numpy.subtract(v,5) 202s 202s 202s return SymLat 202s 202s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 202s def SymKey (s,ciffile): 202s if s=='.': 202s n = 1 202s 202s else: 202s n = int( s[0]) 202s 202s SymKey = n 202s 202s 202s return SymKey 202s 202s All recursive calls will set allow_defaults to False 202s Recursion watch: call stack: ['model_site'] 202s Aliases for model_site: [] 202s **Tried pullbacks, obtained for MODEL {} 202s Executing function for model_site: 203s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_flag', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site.disorder_assembly', '_atom_site.type_symbol', '_atom_site.description', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y'} 203s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.adp_type'] 203s _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)'] 203s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 203s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 203s Executing function for _atom_site.fract_xyz: 203s _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)'] 203s _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)'] 203s _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)'] 203s Function passed variables 0.5505 0.6374 0.1605 203s Function passed variables 0.4009 0.5162 0.229 203s Function passed variables 0.2501 0.5707 0.6014 203s Function passed variables 0.417 0.693 0.4954 203s Function passed variables 0.3145 0.6704 0.6425 203s Function passed variables 0.2789 0.7488 0.8378 203s Function passed variables 0.3417 0.8529 0.8859 203s Function passed variables 0.4445 0.8778 0.7425 203s Function passed variables 0.4797 0.7975 0.5487 203s Function passed variables 0.4549 0.6092 0.2873 203s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] 203s _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'] 203s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 203s 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']} 203s 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]] 203s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix'] 203s Aliases for _atom_sites_cartn_transform.matrix: [] 203s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 203s Executing function for _atom_sites_cartn_transform.matrix: 203s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11'] 203s Aliases for _atom_sites_cartn_transform.mat_11: [] 203s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 203s Executing function for _atom_sites_cartn_transform.mat_11: 203s _cell.length_a: is_value False provide_value True value '11.520(12)' 203s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 203s Multiply 11.52 and 0.9998942911478927 203s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma'] 203s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 203s Executing function for _cell.reciprocal_angle_gamma: 203s _cell.angle_alpha: is_value False provide_value True value '90.00000' 203s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 203s Multiply 6.123233995736766e-17 and -0.014539825647274367 203s _cell.angle_gamma: is_value False provide_value True value '90.00000' 203s _cell.angle_alpha: is_value False provide_value True value '90.00000' 203s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 203s Multiply 1.0 and 0.9998942911478927 203s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 203s Multiply 11.518782234023725 and 1.0 203s Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725 203s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12'] 203s Aliases for _atom_sites_cartn_transform.mat_12: [] 203s Executing function for _atom_sites_cartn_transform.mat_12: 203s Set _atom_sites_cartn_transform.mat_12 to derived value 0.0 203s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13'] 203s Aliases for _atom_sites_cartn_transform.mat_13: [] 203s Executing function for _atom_sites_cartn_transform.mat_13: 203s Set _atom_sites_cartn_transform.mat_13 to derived value 0.0 203s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21'] 203s Aliases for _atom_sites_cartn_transform.mat_21: [] 203s Executing function for _atom_sites_cartn_transform.mat_21: 203s _cell.length_a: is_value False provide_value True value '11.520(12)' 203s Multiply -1 and 11.52 203s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 203s Multiply -11.52 and 0.9998942911478927 203s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 203s Multiply -11.518782234023725 and -1.6081226496766364e-16 203s Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15 203s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22'] 203s Aliases for _atom_sites_cartn_transform.mat_22: [] 203s Executing function for _atom_sites_cartn_transform.mat_22: 203s _cell.length_b: is_value False provide_value True value '11.210(11)' 203s _cell.angle_alpha: is_value False provide_value True value '90.00000' 203s Multiply 11.21 and 1.0 203s Set _atom_sites_cartn_transform.mat_22 to derived value 11.21 203s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23'] 203s Aliases for _atom_sites_cartn_transform.mat_23: [] 203s Executing function for _atom_sites_cartn_transform.mat_23: 203s Set _atom_sites_cartn_transform.mat_23 to derived value 0.0 203s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31'] 203s Aliases for _atom_sites_cartn_transform.mat_31: [] 203s Executing function for _atom_sites_cartn_transform.mat_31: 203s _cell.length_a: is_value False provide_value True value '11.520(12)' 203s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 203s Multiply 11.52 and -0.014539825647274367 203s Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007 203s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32'] 203s Aliases for _atom_sites_cartn_transform.mat_32: [] 203s Executing function for _atom_sites_cartn_transform.mat_32: 203s _cell.length_b: is_value False provide_value True value '11.210(11)' 203s _cell.angle_alpha: is_value False provide_value True value '90.00000' 203s Multiply 11.21 and 6.123233995736766e-17 203s Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16 203s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33'] 203s Aliases for _atom_sites_cartn_transform.mat_33: [] 203s Executing function for _atom_sites_cartn_transform.mat_33: 203s _cell.length_c: is_value False provide_value True value '4.920(5)' 203s Set _atom_sites_cartn_transform.mat_33 to derived value 4.92 203s 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]] 203s 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] 203s Recursion watch: call stack: ['model_site', '_atom_site.type_symbol'] 203s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 203s Executing function for _atom_site.type_symbol: 203s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 203s Function passed variables 'o1' 203s Function passed variables 'o2' 203s Function passed variables 'o3' 203s Function passed variables 'c1' 203s Function passed variables 'c2' 203s Function passed variables 'c3' 203s Function passed variables 'c4' 203s Function passed variables 'c5' 203s Function passed variables 'c6' 203s Function passed variables 'c7' 203s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] 203s _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'] 203s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s 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']} 203s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s Keyed packet: ['o', 0, 15.999, 12.0] 203s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 203s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 203s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 203s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 203s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 203s Derivation of _atom_type.radius_bond failed, None returned 203s Warning: no way of deriving item model_site, allow_defaults is False 203s All recursive calls will set allow_defaults to True 203s Recursion watch: call stack: ['model_site'] 203s Aliases for model_site: [] 203s **Tried pullbacks, obtained for MODEL {} 203s Executing function for model_site: 203s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_flag', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site.disorder_assembly', '_atom_site.type_symbol', '_atom_site.description', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y'} 203s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_xyz'] 203s _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)'] 203s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 203s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s Keyed packet: ['o', 0, 15.999, 12.0] 203s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 203s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 203s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 203s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 203s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.number_in_cell'] 203s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s 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']} 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74] 203s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s Keyed packet: ['o', 0, 15.999, 12.0, 0.74] 203s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 203s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 203s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Recursion watch: call stack: ['model_site', '_atom_type.radius_contact'] 203s Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])] 203s Executing function for _atom_type.radius_contact: 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s Function passed variables 0.74 203s Function passed variables 0.77 203s Function passed variables 0.37 203s Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type.radius_bond', '_atom_type.oxidation_number', '_atom_type.number_in_cell'] 203s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 203s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 203s 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']} 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 203s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 203s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 203s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 203s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 203s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 203s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 203s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 203s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 203s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 203s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 203s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 203s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 203s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 203s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 203s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 203s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 203s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 203s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 203s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 203s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 203s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 203s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 203s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 203s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 203s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 203s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 203s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 203s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 203s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 203s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 203s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 203s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 203s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 203s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 203s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 203s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 203s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 203s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 203s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 203s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 203s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 203s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 203s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 203s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 203s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 203s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 203s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 203s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 203s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 203s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 203s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 203s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 203s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 203s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 203s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 203s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 203s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 203s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 203s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 203s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 203s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 203s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 203s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 203s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 203s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 203s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 203s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 203s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 203s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 203s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 203s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 203s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 203s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 203s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 203s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 203s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 203s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 203s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 203s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 203s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 203s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 203s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 203s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]: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. 203s 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 203s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 203s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 203s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 203s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 203s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 203s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 203s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 203s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 203s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 203s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 203s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 203s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 203s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 203s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 203s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 203s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 203s Recursion watch: call stack: ['model_site', '_geom.bond_distance_min'] 203s Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])] 203s **Tried pullbacks, obtained for geom {} 203s Set _geom.bond_distance_min to derived value 0.2 203s 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]] 203s Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr'] 203s Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])] 203s Set _geom.bond_distance_incr to derived value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.operation_xyz'] 203s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 203s Recursion watch: call stack: ['model_site', '_space_group_symop.r'] 203s Aliases for _space_group_symop.r: [] 203s Executing function for _space_group_symop.r: 203s Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 203s Aliases for _space_group_symop.seitz_matrix: [] 203s Executing function for _space_group_symop.seitz_matrix: 203s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 203s Function passed variables '+x,+y,+z' 203s Multiply 1 and 1 203s Multiply 1 and 1 203s Multiply 1 and 1 203s Function passed variables '1/2-x,1/2+y,-z' 203s Multiply 1 and 1 203s Multiply -1 and 1 203s Multiply 1 and 1 203s Multiply 1 and 1 203s Multiply -1 and 1 203s Function passed variables '-x,-y,-z' 203s Multiply -1 and 1 203s Multiply -1 and 1 203s Multiply -1 and 1 203s Function passed variables '1/2+x,1/2-y,+z' 203s Multiply 1 and 1 203s Multiply 1 and 1 203s Multiply 1 and 1 203s Multiply -1 and 1 203s Multiply 1 and 1 203s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 203s _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'] 203s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 203s 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']} 203s 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]]] 203s 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]] 203s 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]] 203s 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]] 203s 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]] 203s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 203s _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'] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s 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']} 203s 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]]] 203s 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]) 203s Recursion watch: call stack: ['model_site', '_space_group_symop.t'] 203s Aliases for _space_group_symop.t: [] 203s Executing function for _space_group_symop.t: 203s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 203s Function passed variables array([[1., 0., 0., 0.], 203s [0., 1., 0., 0.], 203s [0., 0., 1., 0.], 203s [0., 0., 0., 1.]]) 203s Function passed variables array([[-1. , 0. , 0. , 0.5], 203s [ 0. , 1. , 0. , 0.5], 203s [ 0. , 0. , -1. , 0. ], 203s [ 0. , 0. , 0. , 1. ]]) 203s Function passed variables array([[-1., 0., 0., 0.], 203s [ 0., -1., 0., 0.], 203s [ 0., 0., -1., 0.], 203s [ 0., 0., 0., 1.]]) 203s Function passed variables array([[ 1. , 0. , 0. , 0.5], 203s [ 0. , -1. , 0. , 0.5], 203s [ 0. , 0. , 1. , 0. ], 203s [ 0. , 0. , 0. , 1. ]]) 203s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 203s _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]]] 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s 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']} 203s 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]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 203s 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]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 203s 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]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 203s 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]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 203s 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]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 203s 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]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 203s 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]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 203s 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]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 203s 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]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., 1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[-1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[ 1., 0., 0.], 203s [ 0., -1., 0.], 203s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 203s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 203s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 203s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 203s _geom.bond_distance_incr: is_value True provide_value True value 0.2 203s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 203s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 203s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 203s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 203s Multiply array([[1., 0., 0.], 203s [0., 1., 0.], 203s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 203s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s 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]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 204s 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]] 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 204s 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]] 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 204s 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]] 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 204s 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]] 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 204s 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]] 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 204s 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]] 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 204s 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]] 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[ 1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 204s _geom.bond_distance_incr: is_value True provide_value True value 0.2 204s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 204s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 204s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[1., 0., 0.], 204s [0., 1., 0.], 204s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., 1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 204s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 204s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 204s Multiply array([[-1., 0., 0.], 204s [ 0., -1., 0.], 204s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 204s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 204s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 204s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 204s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 205s 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]] 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 205s 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]] 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 205s _geom.bond_distance_incr: is_value True provide_value True value 0.2 205s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 205s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 205s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[1., 0., 0.], 205s [0., 1., 0.], 205s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., 1., 0.], 205s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[-1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 205s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 205s Multiply array([[ 1., 0., 0.], 205s [ 0., -1., 0.], 205s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 205s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 205s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 205s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 205s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 205s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 205s Adding _model_site.label, found pre-existing names: [] 205s _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'] 205s _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'] 205s _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'] 205s 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']} 205s Adding _model_site.symop, found pre-existing names: ['_model_site.label'] 205s _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'] 205s _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'] 205s 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']} 205s Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label'] 205s _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'] 205s _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]] 205s 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']} 205s Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.fract_xyz', '_model_site.symop', '_model_site.label'] 205s _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]] 205s _model_site.Cartn_xyz: is_value False provide_value True value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 205s 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']} 205s Adding _model_site.radius_bond, found pre-existing names: ['_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.symop', '_model_site.label'] 205s _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]] 205s _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] 205s 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']} 205s Adding _model_site.radius_contact, found pre-existing names: ['_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.symop', '_model_site.label'] 205s _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]] 205s _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] 205s 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']} 205s Adding _model_site.index, found pre-existing names: ['_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.label'] 205s _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]] 205s _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] 205s 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']} 205s Adding _model_site.mole_index, found pre-existing names: ['_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.label'] 205s _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]] 205s _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] 205s 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']} 205s Fixing item order for [] 205s 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]} 205s **Updated block: 205s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 205s _chemical_formula.weight: is_value False provide_value False value '132.07' 205s _space_group.crystal_system: is_value False provide_value False value 'monoclinic' 205s _space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1' 205s _space_group.name_hall: is_value False provide_value False value '-p_2yab' 205s _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'] 205s _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]]] 205s _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]]] 205s _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]] 205s _cell.length_a: is_value False provide_value False value '11.520(12)' 205s _cell.length_b: is_value False provide_value False value '11.210(11)' 205s _cell.length_c: is_value False provide_value False value '4.920(5)' 205s _cell.angle_alpha: is_value False provide_value False value '90.00000' 205s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 205s _cell.angle_gamma: is_value False provide_value False value '90.00000' 205s _cell.volume: is_value False provide_value False value '635.3' 205s _cell.formula_units_z: is_value False provide_value False value '4' 205s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 205s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 205s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 205s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 205s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 205s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 205s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 205s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 205s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 205s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 205s Turning [0.74, 0.77, 0.37] into string 205s _atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62] 205s Turning [1.99, 2.02, 1.62] into string 205s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 205s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 205s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 205s _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'] 205s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _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)'] 205s _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)'] 205s _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)'] 205s _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)'] 205s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 205s _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'] 205s _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]] 205s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 205s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 205s _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)'] 205s _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)'] 205s _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)'] 205s _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)'] 205s _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)'] 205s _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)'] 205s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 205s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 205s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 205s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 205s _refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 205s _cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001 205s Turning 90.00000000000001 into string 205s _atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725 205s Turning 11.518782234023725 into string 205s _atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0 205s Turning 0.0 into string 205s _atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0 205s Turning 0.0 into string 205s _atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15 205s Turning 1.8523614607226397e-15 into string 205s _atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21 205s Turning 11.21 into string 205s _atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0 205s Turning 0.0 into string 205s _atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007 205s Turning -0.1674987914566007 into string 205s _atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16 205s Turning 6.864145309220915e-16 into string 205s _atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92 205s Turning 4.92 into string 205s _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]] 205s _geom.bond_distance_min: is_value True provide_value False value 0.2 205s Turning 0.2 into string 205s _geom.bond_distance_incr: is_value True provide_value False value 0.2 205s Turning 0.2 into string 205s _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'] 205s _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'] 205s _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]] 205s _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 205s _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] 205s 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 205s _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] 205s 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 205s _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] 205s Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string 205s _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] 205s Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string 205s 205s _chemical_formula.sum 'C7 H6 O3' 205s _chemical_formula.weight 132.07 205s _space_group.crystal_system monoclinic 205s _space_group.name_H-M_full P_1_21/a_1 205s _space_group.name_Hall -p_2yab 205s loop_ 205s _space_group_symop.operation_xyz 205s _space_group_symop.seitz_matrix 205s _space_group_symop.r 205s _space_group_symop.t 205s '+x,+y,+z' [[1.0 0.0 0.0 0.0] 205s [0.0 1.0 0.0 0.0] 205s [0.0 0.0 1.0 0.0] 205s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 205s [0.0 1.0 0.0] 205s [0.0 0.0 1.0]] [0.0 0.0 0.0] 205s '1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5] 205s [0.0 1.0 0.0 0.5] 205s [0.0 0.0 -1.0 0.0] 205s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 205s [0.0 1.0 0.0] 205s [0.0 0.0 -1.0]] [0.5 0.5 0.0] 205s '-x,-y,-z' [[-1.0 0.0 0.0 0.0] 205s [0.0 -1.0 0.0 0.0] 205s [0.0 0.0 -1.0 0.0] 205s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 205s [0.0 -1.0 0.0] 205s [0.0 0.0 -1.0]] [0.0 0.0 0.0] 205s '1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5] 205s [0.0 -1.0 0.0 0.5] 205s [0.0 0.0 1.0 0.0] 205s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 205s [0.0 -1.0 0.0] 205s [0.0 0.0 1.0]] [0.5 0.5 0.0] 205s _cell.length_a 11.520(12) 205s _cell.length_b 11.210(11) 205s _cell.length_c 4.920(5) 205s _cell.angle_alpha 90.00000 205s _cell.angle_beta 90.8331(5) 205s _cell.angle_gamma 90.00000 205s _cell.volume 635.3 205s _cell.formula_units_Z 4 205s _exptl_crystal.density_diffrn 1.444 205s _exptl_crystal.density_meas 1.234 205s _diffrn_radiation.type 'Cu K\a' 205s loop_ 205s _diffrn_radiation_wavelength.id 205s _diffrn_radiation_wavelength.value 205s lambda1 1.5418 205s loop_ 205s _atom_type.symbol 205s _atom_type.oxidation_number 205s _atom_type.atomic_mass 205s _atom_type.number_in_cell 205s _atom_type.radius_bond 205s _atom_type.radius_contact 205s O 0 15.999 12 0.74 1.99 205s C 0 12.011 28 0.77 2.02 205s H 0 1.008 24 0.37 1.62 205s loop_ 205s _atom_type_scat.symbol 205s _atom_type_scat.dispersion_real 205s _atom_type_scat.dispersion_imag 205s _atom_type_scat.source 205s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 205s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 205s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 205s loop_ 205s _atom_site.label 205s _atom_site.fract_x 205s _atom_site.fract_y 205s _atom_site.fract_z 205s _atom_site.U_iso_or_equiv 205s _atom_site.adp_type 205s _atom_site.occupancy 205s _atom_site.fract_xyz 205s _atom_site.type_symbol 205s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 205s [0.5505 0.6374 0.1605] o 205s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o 205s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o 205s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c 205s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c 205s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c 205s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c 205s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c 205s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c 205s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c 205s loop_ 205s _atom_site_aniso.label 205s _atom_site_aniso.U_11 205s _atom_site_aniso.U_22 205s _atom_site_aniso.U_33 205s _atom_site_aniso.U_12 205s _atom_site_aniso.U_13 205s _atom_site_aniso.U_23 205s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 205s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 205s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 205s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 205s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 205s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 205s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 205s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 205s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 205s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 205s loop_ 205s _refln.index_h 205s _refln.index_k 205s _refln.index_l 205s _refln.F_meas 205s _refln.F_calc 205s 0 0 3 26.557 23.993 205s 0 1 1 33.109 32.058 205s 1 1 1 9.008 6.604 205s _cell.reciprocal_angle_gamma 90.00000000000001 205s _atom_sites_cartn_transform.mat_11 11.518782234023725 205s _atom_sites_cartn_transform.mat_12 0.0 205s _atom_sites_cartn_transform.mat_13 0.0 205s _atom_sites_cartn_transform.mat_21 1.8523614607226397e-15 205s _atom_sites_cartn_transform.mat_22 11.21 205s _atom_sites_cartn_transform.mat_23 0.0 205s _atom_sites_cartn_transform.mat_31 -0.1674987914566007 205s _atom_sites_cartn_transform.mat_32 6.864145309220915e-16 205s _atom_sites_cartn_transform.mat_33 4.92 205s _atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0] 205s [1.8523614607226397e-15 11.21 0.0] 205s [-0.1674987914566007 6.864145309220915e-16 205s 4.92]] 205s _geom.bond_distance_min 0.2 205s _geom.bond_distance_incr 0.2 205s loop_ 205s _model_site.label 205s _model_site.symop 205s _model_site.fract_xyz 205s _model_site.Cartn_xyz 205s _model_site.radius_bond 205s _model_site.radius_contact 205s _model_site.index 205s _model_site.mole_index 205s o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006 205s 7.145254000000001 205s 0.6974519153031418] 0.74 1.99 205s 1 1 205s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 205s 1.3373207997663927] 0.77 2.02 2 1 205s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 205s 1.0595297345050492] 0.74 1.99 3 1 205s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 205s 2.3675210039625982] 0.77 2.02 4 1 205s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 205s 3.1084216300868994] 0.77 2.02 5 1 205s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 205s 2.619254829738269] 0.77 2.02 6 1 205s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 205s 2.9169965522567045] 0.74 1.99 7 1 205s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 205s 4.075260587062755] 0.77 2.02 8 1 205s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 205s 3.578646787197542] 0.77 2.02 9 1 205s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 205s 4.30139366295928] 0.77 2.02 10 1 205s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 205s 1.0595297345050492] 0.74 1.99 11 2 205s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 205s 2.9169965522567045] 0.74 1.99 12 3 205s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 205s 2.3675210039625982] 0.77 2.02 13 4 205s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 205s 3.1084216300868994] 0.77 2.02 14 5 205s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 205s 4.075260587062755] 0.77 2.02 15 6 205s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 205s 4.30139366295928] 0.77 2.02 16 7 205s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 205s 3.578646787197542] 0.77 2.02 17 8 205s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 205s 2.619254829738269] 0.77 2.02 18 9 205s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 207s 1.3373207997663927] 0.77 2.02 19 10 . 207s CIF_CORE3.0.06 is a DDLm dictionary 207s Import mode All applied to following frames 207s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 207s TEMPL_ATTR1.4.08 is a DDLm dictionary 207s Import mode All applied to following frames 207s [] 207s Loopable cats:[] 207s Expansion list:{} 207s Expansion cat/obj values: {} 207s Keys for categories{} 207s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 207s COM_VAL1.4.05 is a DDLm dictionary 207s Import mode All applied to following frames 207s [] 207s Loopable cats:[] 207s Expansion list:{} 207s Expansion cat/obj values: {} 207s Keys for categories{} 207s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 207s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 207s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 207s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 207s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 207s Doing full dictionary initialisation 207s Target id: _model_site.fract_xyz 207s Found explicit loop category alias: m for model_site 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Target id: _diffrn_orient_refln.hkl 207s Found explicit loop category alias: a for diffrn_orient_refln 207s Target id: geom_angle 207s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 207s dmin = ciffile['_geom.bond_distance_min'] 207s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_model_site.label'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range1 = range(len(ciffile[__pycitems[0]])) 207s for i in __loop_range1: 207s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 207s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_model_site.label'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range2 = range(len(ciffile[__pycitems[0]])) 207s for j in __loop_range2: 207s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 207s continue 207s 207s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 207s 207s d1 = numpy.linalg.norm( v1) 207s 207s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 207s continue 207s 207s 207s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 207s 207s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_model_site.label'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range3 = range(len(ciffile[__pycitems[0]])) 207s __loop_range3 = [a for a in __loop_range3 if a > j] 207s for k in __loop_range3: 207s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 207s continue 207s 207s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 207s 207s d2 = numpy.linalg.norm( v2) 207s 207s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 207s continue 207s 207s 207s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 207s 207s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 207s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 207s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 207s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 207s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 207s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 207s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 207s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 207s 207s 207s 207s 207s 207s 207s 207s 207s Target id: _refln.f_squared_meas_su 207s Target id: _diffrn_refln.hkl 207s Found explicit loop category alias: a for diffrn_refln 207s Target id: _space_group_symop.r 207s Target id: _cell.reciprocal_vector_b 207s Found explicit loop category alias: c for cell 207s Target id: _cell.convert_uij_to_betaij 207s Found explicit loop category alias: c for cell 207s Target id: _space_group.multiplicity 207s Target id: _geom_contact.distance 207s Found explicit loop category alias: c for geom_contact 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Target id: _refine_ls.f_calc_precision 207s Target id: _atom_sites_cartn_transform.mat_33 207s Target id: _atom_sites_cartn_transform.vector 207s Target id: _atom_sites_cartn_transform.mat_11 207s Target id: _refine_diff.density_max 207s Target id: _cell.vector_c 207s Target id: geom_contact 207s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 207s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_model_site.label'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range1 = range(len(ciffile[__pycitems[0]])) 207s for __pi1 in __loop_range1: 207s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 207s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 207s 207s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_model_site.label'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range2 = range(len(ciffile[__pycitems[0]])) 207s for __pi2 in __loop_range2: 207s if ciffile["_model_site.symop"][__pi2]!='1_555': 207s continue 207s 207s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 207s 207s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 207s 207s label = ciffile["_model_site.label"][__pi2] 207s 207s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_space_group_symop.id'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range3 = range(len(ciffile[__pycitems[0]])) 207s for ns in __loop_range3: 207s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 207s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 207s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 207s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 207s tran = list( StarList([i,j,k])) 207s bxyz = drel_runtime.drel_add(axyz,tran) 207s 207s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 207s 207s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 207s 207s if dradc: 207s continue 207s 207s 207s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 207s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 207s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 207s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 207s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 207s 207s 207s 207s 207s 207s 207s 207s 207s 207s 207s 207s 207s Target id: _cell.reciprocal_length_b 207s Target id: _atom_sites_cartn_transform.mat_31 207s Target id: _space_group_symop.id 207s Target id: _atom_sites_cartn_transform.mat_21 207s Target id: _diffrn_orient_matrix.ubij 207s Found explicit loop category alias: o for diffrn_orient_matrix 207s Target id: _cell.reciprocal_angle_gamma 207s Found explicit loop category alias: c for cell 207s Target id: _geom_hbond.distance_ha 207s Found explicit loop category alias: g for geom_hbond 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Target id: _diffrn_reflns_transf_matrix.tij 207s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 207s Target id: _model_site.type_symbol 207s Target id: _refln.a_calc 207s Target id: _atom_site.cartn_xyz 207s Found explicit loop category alias: a for atom_site 207s Target id: _refln.f_complex 207s Found explicit loop category alias: r for refln 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_type_scat 207s Target id: _cell.volume 207s Found explicit loop category alias: c for cell 207s Target id: _atom_type.key 207s Target id: _reflns_shell.d_res_limits 207s Found explicit loop category alias: s for reflns_shell 207s Target id: _model_site.cartn_xyz 207s Found explicit loop category alias: m for model_site 207s Target id: _cell.reciprocal_length_c 207s Target id: _atom_type_scat.dispersion 207s Found explicit loop category alias: s for atom_type_scat 207s Target id: _cell.atomic_mass 207s Target id: _atom_sites_cartn_transform.mat_32 207s Target id: _atom_sites_cartn_transform.mat_12 207s Target id: _cell.orthogonal_matrix 207s Found explicit loop category alias: c for cell 207s Target id: _refln.f_meas_su 207s Target id: _atom_type_scat.cromer_mann_coeffs 207s Found explicit loop category alias: t for atom_type_scat 207s Target id: _exptl_crystal_face.hkl 207s Found explicit loop category alias: f for exptl_crystal_face 207s Target id: _refln.d_spacing 207s Target id: _space_group_symop.t 207s Target id: _refln.sin_theta_over_lambda 207s Found explicit loop category alias: r for refln 207s Target id: _atom_sites_cartn_transform.mat_22 207s Target id: _display_colour.rgb 207s Found explicit loop category alias: c for display_colour 207s Target id: _atom_site.site_symmetry_multiplicity 207s Found explicit loop category alias: a for atom_site 207s Target id: _atom_site_aniso.matrix_b 207s Found explicit loop category alias: a for atom_site_aniso 207s Target id: _atom_site.fract_xyz 207s Found explicit loop category alias: a for atom_site 207s Target id: _cell.reciprocal_orthogonal_matrix 207s Target id: _geom_bond.distance 207s Found explicit loop category alias: b for geom_bond 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Target id: _cell.reciprocal_vector_c 207s Found explicit loop category alias: c for cell 207s Target id: _refln.b_calc 207s Target id: _space_group_symop.seitz_matrix 207s Target id: _refln.a_meas 207s Target id: _atom_site_aniso.matrix_u 207s Found explicit loop category alias: a for atom_site_aniso 207s Target id: _atom_sites_fract_transform.vector 207s Found explicit loop category alias: t for atom_sites_fract_transform 207s Target id: _refine_diff.density_min 207s Target id: _atom_site_aniso.type_symbol 207s Target id: _atom_sites_cartn_transform.matrix 207s Target id: _diffrn_reflns.limit_min 207s Found explicit loop category alias: t for diffrn_reflns 207s Target id: _geom_hbond.distance_dh 207s Found explicit loop category alias: g for geom_hbond 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Target id: geom_torsion 207s Syntax error at position 1410, line 15135 token =, value = 207s Surrounding text: .atom_site_label_1 = m1.label 207s .atom_site_label_2 *= m2.label 207s .atom_site_label_3 = m3.label 207s 207s Syntax error in method for geom_torsion; leaving as is 207s ("", 'SyntaxError()') 207s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 207s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 207s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 207s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 207s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 207s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 207s tok = call_errorfunc(self.errorfunc, errtoken, self) 207s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 207s r = errorfunc(token) 207s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 207s raise SyntaxError 207s None 207s Target id: _exptl_crystal.f_000 207s Target id: _geom_hbond.angle_dha 207s Found explicit loop category alias: a for geom_hbond 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Target id: _model_site.radius_bond 207s Found explicit loop category alias: m for model_site 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_type 207s Target id: _reflns.limit_max 207s Found explicit loop category alias: t for reflns 207s Target id: _atom_site.tensor_beta 207s Found explicit loop category alias: a for atom_site 207s Target id: _cell.reciprocal_angle_beta 207s Found explicit loop category alias: c for cell 207s Target id: _refln.f_calc 207s Target id: _reflns.limit_min 207s Found explicit loop category alias: t for reflns 207s Target id: _exptl_crystal.density_diffrn 207s Target id: _refln.f_squared_meas 207s Target id: _atom_type_scat.hi_ang_fox_coeffs 207s Found explicit loop category alias: t for atom_type_scat 207s Target id: _geom_hbond.distance_da 207s Found explicit loop category alias: g for geom_hbond 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Target id: model_site 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_type 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_type 207s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 207s atomlist = list() 207s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_atom_site.label'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range1 = range(len(ciffile[__pycitems[0]])) 207s for __pi1 in __loop_range1: 207s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 207s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 207s 207s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 207s 207s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 207s 207s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 207s 207s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 207s 207s 207s molelist = list() 207s dmin = ciffile['_geom.bond_distance_min'] 207s m = 0 207s n = 0 207s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 207s if m1!=0: 207s continue 207s 207s m = drel_runtime.aug_add(m,1) 207s 207s n = drel_runtime.aug_add(n,1) 207s 207s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 207s 207s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 207s 207s while True: 207s connect = "no" 207s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 207s if m2!=m: 207s continue 207s 207s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 207s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 207s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_space_group_symop.id'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range2 = range(len(ciffile[__pycitems[0]])) 207s for ns in __loop_range2: 207s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 207s bxyz,tran = Closest( axyz,a2,ciffile) 207s 207s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 207s 207s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 207s 207s if d>dmin and d %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_model_site.label'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range1 = range(len(ciffile[__pycitems[0]])) 207s for i in __loop_range1: 207s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 207s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_model_site.label'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range2 = range(len(ciffile[__pycitems[0]])) 207s for j in __loop_range2: 207s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 207s continue 207s 207s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 207s 207s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 207s continue 207s 207s 207s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 207s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 207s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 207s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 207s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 207s 207s 207s 207s 207s 207s 207s Target id: _space_group_symop.rt 207s Target id: _atom_type_scat.dispersion_imag 207s Found explicit loop category alias: q for atom_type_scat 207s Target id: _model_site.adp_matrix_beta 207s Found explicit loop category alias: m for model_site 207s Set sub_subject to atom_site 207s Set sub_subject to space_group_symop 207s Target id: _cell.vector_a 207s Target id: _cell.convert_uiso_to_uij 207s Found explicit loop category alias: c for cell 207s Target id: _refln.hkl 207s Found explicit loop category alias: r for refln 207s Target id: _refln.form_factor_table 207s Found explicit loop category alias: r for refln 207s Target id: _atom_type_scat.dispersion_real 207s Found explicit loop category alias: q for atom_type_scat 207s Target id: _refine_diff.density_rms 207s Target id: _cell.reciprocal_length_a 207s Target id: _atom_sites_cartn_transform.mat_13 207s Target id: _atom_type.number_in_cell 207s Found explicit loop category alias: t for atom_type 207s Target id: _atom_type.radius_contact 207s Target id: _atom_site.type_symbol 207s Target id: _refln.f_squared_calc 207s Target id: _cell.vector_b 207s Target id: _geom_angle.value 207s Found explicit loop category alias: a for geom_angle 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Target id: _diffrn_standard_refln.hkl 207s Found explicit loop category alias: d for diffrn_standard_refln 207s Target id: _cell.metric_tensor 207s Found explicit loop category alias: c for cell 207s Target id: _refln.f_meas 207s Target id: _refine_ls.r_factor_all 207s Target id: _model_site.adp_eigen_system 207s Target id: _refln.intensity_calc 207s Target id: _cell.reciprocal_angle_alpha 207s Found explicit loop category alias: c for cell 207s Target id: _atom_sites_cartn_transform.mat_23 207s Target id: _exptl_crystal.colour 207s Target id: atom_type 207s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 207s typelist = list() 207s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_atom_site.label'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range1 = range(len(ciffile[__pycitems[0]])) 207s for __pi1 in __loop_range1: 207s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 207s if type not in typelist: 207s typelist = drel_runtime.aug_append(typelist,type) 207s 207s 207s 207s for type in copy(typelist): 207s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 207s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 207s 207s 208s 208s Target id: _diffrn_reflns.limit_max 208s Found explicit loop category alias: t for diffrn_reflns 208s Target id: _atom_sites_fract_transform.matrix 208s Found explicit loop category alias: a for atom_sites_fract_transform 208s Target id: _refln.b_meas 208s Target id: _space_group.crystal_system 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 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 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 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 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 WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 208s def Closest (v,w,ciffile): 208s d = numpy.subtract(v,w) 208s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 208s 208s Closest = list( [drel_runtime.drel_add(v,t),t]) 208s 208s 208s return Closest 208s 208s WARNING: no assignment to __dreltarget in '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 '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 '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 '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 _cell.volume: is_value False provide_value False value '635.3' 208s All recursive calls will set allow_defaults to False 208s Recursion watch: call stack: ['_cell.volume'] 208s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 208s Executing function for _cell.volume: 208s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a'] 208s Aliases for _cell.vector_a: [] 208s Executing function for _cell.vector_a: 208s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 208s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 208s Executing function for _cell.orthogonal_matrix: 208s _cell.length_a: is_value False provide_value True value '11.520(12)' 208s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 208s Multiply 11.52 and 0.9998942911478927 208s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 209s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])]. 209s Executing function for _cell.reciprocal_angle_gamma: 209s _cell.angle_alpha: is_value False provide_value True value '90.00000' 209s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 209s Multiply 6.123233995736766e-17 and -0.014539825647274367 209s _cell.angle_gamma: is_value False provide_value True value '90.00000' 209s _cell.angle_alpha: is_value False provide_value True value '90.00000' 209s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 209s Multiply 1.0 and 0.9998942911478927 209s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 209s Multiply 11.518782234023725 and 1.0 209s _cell.length_a: is_value False provide_value True value '11.520(12)' 209s Multiply -1 and 11.52 209s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 209s Multiply -11.52 and 0.9998942911478927 209s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 209s Multiply -11.518782234023725 and -1.6081226496766364e-16 209s _cell.length_b: is_value False provide_value True value '11.210(11)' 209s _cell.angle_alpha: is_value False provide_value True value '90.00000' 209s Multiply 11.21 and 1.0 209s _cell.length_a: is_value False provide_value True value '11.520(12)' 209s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 209s Multiply 11.52 and -0.014539825647274367 209s _cell.length_b: is_value False provide_value True value '11.210(11)' 209s _cell.angle_alpha: is_value False provide_value True value '90.00000' 209s Multiply 11.21 and 6.123233995736766e-17 209s _cell.length_c: is_value False provide_value True value '4.920(5)' 209s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 209s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 209s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 209s Recursion watch: call stack: ['_cell.volume', '_cell.vector_b'] 209s Aliases for _cell.vector_b: [] 209s Executing function for _cell.vector_b: 209s _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]] 209s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 209s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 209s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 209s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 209s Recursion watch: call stack: ['_cell.volume', '_cell.vector_c'] 209s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 209s Executing function for _cell.vector_c: 209s _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]] 209s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 209s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 209s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 209s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 209s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 209s Set _cell.volume to derived value 635.2977003095574 209s Result: 635.2977003095574 Target: '635.3' 209s CIF_CORE3.0.06 is a DDLm dictionary 209s Import mode All applied to following frames 210s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 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.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 210s COM_VAL1.4.05 is a DDLm dictionary 210s Import mode All applied to following frames 210s [] 210s Loopable cats:[] 210s Expansion list:{} 210s Expansion cat/obj values: {} 210s Keys for categories{} 210s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 210s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 210s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 210s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 211s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 211s Doing full dictionary initialisation 211s Target id: _model_site.fract_xyz 211s Found explicit loop category alias: m for model_site 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Target id: _diffrn_orient_refln.hkl 211s Found explicit loop category alias: a for diffrn_orient_refln 211s Target id: geom_angle 211s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 211s dmin = ciffile['_geom.bond_distance_min'] 211s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_model_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range1 = range(len(ciffile[__pycitems[0]])) 211s for i in __loop_range1: 211s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 211s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_model_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range2 = range(len(ciffile[__pycitems[0]])) 211s for j in __loop_range2: 211s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 211s continue 211s 211s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 211s 211s d1 = numpy.linalg.norm( v1) 211s 211s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 211s continue 211s 211s 211s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 211s 211s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_model_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range3 = range(len(ciffile[__pycitems[0]])) 211s __loop_range3 = [a for a in __loop_range3 if a > j] 211s for k in __loop_range3: 211s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 211s continue 211s 211s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 211s 211s d2 = numpy.linalg.norm( v2) 211s 211s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 211s continue 211s 211s 211s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 211s 211s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 211s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 211s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 211s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 211s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 211s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 211s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 211s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 211s 211s 211s 211s 211s 211s 211s 211s 211s Target id: _refln.f_squared_meas_su 211s Target id: _diffrn_refln.hkl 211s Found explicit loop category alias: a for diffrn_refln 211s Target id: _space_group_symop.r 211s Target id: _cell.reciprocal_vector_b 211s Found explicit loop category alias: c for cell 211s Target id: _cell.convert_uij_to_betaij 211s Found explicit loop category alias: c for cell 211s Target id: _space_group.multiplicity 211s Target id: _geom_contact.distance 211s Found explicit loop category alias: c for geom_contact 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Target id: _refine_ls.f_calc_precision 211s Target id: _atom_sites_cartn_transform.mat_33 211s Target id: _atom_sites_cartn_transform.vector 211s Target id: _atom_sites_cartn_transform.mat_11 211s Target id: _refine_diff.density_max 211s Target id: _cell.vector_c 211s Target id: geom_contact 211s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 211s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_model_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range1 = range(len(ciffile[__pycitems[0]])) 211s for __pi1 in __loop_range1: 211s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 211s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 211s 211s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_model_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range2 = range(len(ciffile[__pycitems[0]])) 211s for __pi2 in __loop_range2: 211s if ciffile["_model_site.symop"][__pi2]!='1_555': 211s continue 211s 211s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 211s 211s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 211s 211s label = ciffile["_model_site.label"][__pi2] 211s 211s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_space_group_symop.id'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range3 = range(len(ciffile[__pycitems[0]])) 211s for ns in __loop_range3: 211s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 211s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 211s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 211s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 211s tran = list( StarList([i,j,k])) 211s bxyz = drel_runtime.drel_add(axyz,tran) 211s 211s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 211s 211s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 211s 211s if dradc: 211s continue 211s 211s 211s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 211s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 211s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 211s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 211s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 211s 211s 211s 211s 211s 211s 211s 211s 211s 211s 211s 211s 211s Target id: _cell.reciprocal_length_b 211s Target id: _atom_sites_cartn_transform.mat_31 211s Target id: _space_group_symop.id 211s Target id: _atom_sites_cartn_transform.mat_21 211s Target id: _diffrn_orient_matrix.ubij 211s Found explicit loop category alias: o for diffrn_orient_matrix 211s Target id: _cell.reciprocal_angle_gamma 211s Found explicit loop category alias: c for cell 211s Target id: _geom_hbond.distance_ha 211s Found explicit loop category alias: g for geom_hbond 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Target id: _diffrn_reflns_transf_matrix.tij 211s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 211s Target id: _model_site.type_symbol 211s Target id: _refln.a_calc 211s Target id: _atom_site.cartn_xyz 211s Found explicit loop category alias: a for atom_site 211s Target id: _refln.f_complex 211s Found explicit loop category alias: r for refln 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_type_scat 211s Target id: _cell.volume 211s Found explicit loop category alias: c for cell 211s Target id: _atom_type.key 211s Target id: _reflns_shell.d_res_limits 211s Found explicit loop category alias: s for reflns_shell 211s Target id: _model_site.cartn_xyz 211s Found explicit loop category alias: m for model_site 211s Target id: _cell.reciprocal_length_c 211s Target id: _atom_type_scat.dispersion 211s Found explicit loop category alias: s for atom_type_scat 211s Target id: _cell.atomic_mass 211s Target id: _atom_sites_cartn_transform.mat_32 211s Target id: _atom_sites_cartn_transform.mat_12 211s Target id: _cell.orthogonal_matrix 211s Found explicit loop category alias: c for cell 211s Target id: _refln.f_meas_su 211s Target id: _atom_type_scat.cromer_mann_coeffs 211s Found explicit loop category alias: t for atom_type_scat 211s Target id: _exptl_crystal_face.hkl 211s Found explicit loop category alias: f for exptl_crystal_face 211s Target id: _refln.d_spacing 211s Target id: _space_group_symop.t 211s Target id: _refln.sin_theta_over_lambda 211s Found explicit loop category alias: r for refln 211s Target id: _atom_sites_cartn_transform.mat_22 211s Target id: _display_colour.rgb 211s Found explicit loop category alias: c for display_colour 211s Target id: _atom_site.site_symmetry_multiplicity 211s Found explicit loop category alias: a for atom_site 211s Target id: _atom_site_aniso.matrix_b 211s Found explicit loop category alias: a for atom_site_aniso 211s Target id: _atom_site.fract_xyz 211s Found explicit loop category alias: a for atom_site 211s Target id: _cell.reciprocal_orthogonal_matrix 211s Target id: _geom_bond.distance 211s Found explicit loop category alias: b for geom_bond 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Target id: _cell.reciprocal_vector_c 211s Found explicit loop category alias: c for cell 211s Target id: _refln.b_calc 211s Target id: _space_group_symop.seitz_matrix 211s Target id: _refln.a_meas 211s Target id: _atom_site_aniso.matrix_u 211s Found explicit loop category alias: a for atom_site_aniso 211s Target id: _atom_sites_fract_transform.vector 211s Found explicit loop category alias: t for atom_sites_fract_transform 211s Target id: _refine_diff.density_min 211s Target id: _atom_site_aniso.type_symbol 211s Target id: _atom_sites_cartn_transform.matrix 211s Target id: _diffrn_reflns.limit_min 211s Found explicit loop category alias: t for diffrn_reflns 211s Target id: _geom_hbond.distance_dh 211s Found explicit loop category alias: g for geom_hbond 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Target id: geom_torsion 211s Syntax error at position 1410, line 21189 token =, value = 211s Surrounding text: .atom_site_label_1 = m1.label 211s .atom_site_label_2 *= m2.label 211s .atom_site_label_3 = m3.label 211s 211s Syntax error in method for geom_torsion; leaving as is 211s ("", 'SyntaxError()') 211s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 211s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 211s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 211s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 211s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 211s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 211s tok = call_errorfunc(self.errorfunc, errtoken, self) 211s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 211s r = errorfunc(token) 211s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 211s raise SyntaxError 211s None 211s Target id: _exptl_crystal.f_000 211s Target id: _geom_hbond.angle_dha 211s Found explicit loop category alias: a for geom_hbond 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Target id: _model_site.radius_bond 211s Found explicit loop category alias: m for model_site 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_type 211s Target id: _reflns.limit_max 211s Found explicit loop category alias: t for reflns 211s Target id: _atom_site.tensor_beta 211s Found explicit loop category alias: a for atom_site 211s Target id: _cell.reciprocal_angle_beta 211s Found explicit loop category alias: c for cell 211s Target id: _refln.f_calc 211s Target id: _reflns.limit_min 211s Found explicit loop category alias: t for reflns 211s Target id: _exptl_crystal.density_diffrn 211s Target id: _refln.f_squared_meas 211s Target id: _atom_type_scat.hi_ang_fox_coeffs 211s Found explicit loop category alias: t for atom_type_scat 211s Target id: _geom_hbond.distance_da 211s Found explicit loop category alias: g for geom_hbond 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Target id: model_site 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_type 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_type 211s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 211s atomlist = list() 211s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_atom_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range1 = range(len(ciffile[__pycitems[0]])) 211s for __pi1 in __loop_range1: 211s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 211s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 211s 211s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 211s 211s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 211s 211s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 211s 211s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 211s 211s 211s molelist = list() 211s dmin = ciffile['_geom.bond_distance_min'] 211s m = 0 211s n = 0 211s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 211s if m1!=0: 211s continue 211s 211s m = drel_runtime.aug_add(m,1) 211s 211s n = drel_runtime.aug_add(n,1) 211s 211s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 211s 211s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 211s 211s while True: 211s connect = "no" 211s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 211s if m2!=m: 211s continue 211s 211s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 211s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 211s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_space_group_symop.id'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range2 = range(len(ciffile[__pycitems[0]])) 211s for ns in __loop_range2: 211s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 211s bxyz,tran = Closest( axyz,a2,ciffile) 211s 211s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 211s 211s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 211s 211s if d>dmin and d %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_model_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range1 = range(len(ciffile[__pycitems[0]])) 211s for i in __loop_range1: 211s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 211s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_model_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range2 = range(len(ciffile[__pycitems[0]])) 211s for j in __loop_range2: 211s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 211s continue 211s 211s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 211s 211s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 211s continue 211s 211s 211s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 211s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 211s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 211s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 211s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 211s 211s 211s 211s 211s 211s 211s Target id: _space_group_symop.rt 211s Target id: _atom_type_scat.dispersion_imag 211s Found explicit loop category alias: q for atom_type_scat 211s Target id: _model_site.adp_matrix_beta 211s Found explicit loop category alias: m for model_site 211s Set sub_subject to atom_site 211s Set sub_subject to space_group_symop 211s Target id: _cell.vector_a 211s Target id: _cell.convert_uiso_to_uij 211s Found explicit loop category alias: c for cell 211s Target id: _refln.hkl 211s Found explicit loop category alias: r for refln 211s Target id: _refln.form_factor_table 211s Found explicit loop category alias: r for refln 211s Target id: _atom_type_scat.dispersion_real 211s Found explicit loop category alias: q for atom_type_scat 211s Target id: _refine_diff.density_rms 211s Target id: _cell.reciprocal_length_a 211s Target id: _atom_sites_cartn_transform.mat_13 211s Target id: _atom_type.number_in_cell 211s Found explicit loop category alias: t for atom_type 211s Target id: _atom_type.radius_contact 211s Target id: _atom_site.type_symbol 211s Target id: _refln.f_squared_calc 211s Target id: _cell.vector_b 211s Target id: _geom_angle.value 211s Found explicit loop category alias: a for geom_angle 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Target id: _diffrn_standard_refln.hkl 211s Found explicit loop category alias: d for diffrn_standard_refln 211s Target id: _cell.metric_tensor 211s Found explicit loop category alias: c for cell 211s Target id: _refln.f_meas 211s Target id: _refine_ls.r_factor_all 211s Target id: _model_site.adp_eigen_system 211s Target id: _refln.intensity_calc 211s Target id: _cell.reciprocal_angle_alpha 211s Found explicit loop category alias: c for cell 211s Target id: _atom_sites_cartn_transform.mat_23 211s Target id: _exptl_crystal.colour 211s Target id: atom_type 211s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 211s typelist = list() 211s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_atom_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range1 = range(len(ciffile[__pycitems[0]])) 211s for __pi1 in __loop_range1: 211s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 211s if type not in typelist: 211s typelist = drel_runtime.aug_append(typelist,type) 211s 211s 211s 211s for type in copy(typelist): 211s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 211s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 211s 211s 211s 211s Target id: _diffrn_reflns.limit_max 211s Found explicit loop category alias: t for diffrn_reflns 211s Target id: _atom_sites_fract_transform.matrix 211s Found explicit loop category alias: a for atom_sites_fract_transform 211s Target id: _refln.b_meas 211s Target id: _space_group.crystal_system 211s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 211s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 211s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 211s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 211s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 211s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 211s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 211s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 211s def Closest (v,w,ciffile): 211s d = numpy.subtract(v,w) 211s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 211s 211s Closest = list( [drel_runtime.drel_add(v,t),t]) 211s 211s 211s return Closest 211s 211s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 211s def AtomType (s,ciffile): 211s m = len( s) 211s n = 1 211s 211s if m>1 and s[1] not in '0123456789': 211s n = 2 211s 211s 211s if m>2 and s[2] in '+-': 211s n = 3 211s 211s 211s if m>3 and s[3] in '+-': 211s n = 4 211s 211s 211s AtomType = s[0:n] 211s 211s 211s return AtomType 211s 211s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 211s def SeitzFromJones (j,ciffile): 211s joneschrs = "123456xyz/,+- " 211s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 211s 211s axis = 0 211s 211s sign = 1 211s 211s inum = 0 211s 211s for i in range(0,numpy.subtract(len( j),1)+1,1): 211s c = j[i] 211s if c not in joneschrs: 211s print( 'illegal char in symmetry xyz') 211s 211s 211s if c==' ': 211s continue 211s 211s 211s if c==',': 211s axis = drel_runtime.aug_add(axis,1) 211s inum = 0 211s 211s sign = 1 211s 211s 211s elif c=='+': 211s sign = drel_runtime.drel_dot(+1,1) 211s 211s elif c=='-': 211s sign = drel_runtime.drel_dot(-1,1) 211s 211s elif c=='x': 211s s[axis,0] = sign 211s 211s elif c=='y': 211s s[axis,1] = sign 211s 211s elif c=='z': 211s s[axis,2] = sign 211s 211s else: 211s if inum==0: 211s m = int( c) 211s 211s if inum==1 and c!='/': 211s print( 'illegal num in symmetry xyz') 211s 211s 211s if inum==2: 211s n = int( c) 211s if n==5: 211s print( 'illegal translation in symmetry xyz') 211s 211s 211s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 211s 211s sign = 1 211s 211s 211s 211s inum = drel_runtime.aug_add(inum,1) 211s 211s 211s 211s 211s 211s SeitzFromJones = s 211s 211s 211s return SeitzFromJones 211s 211s Set sub_subject to space_group_symop 211s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 211s def SymEquiv (c,x,ciffile): 211s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 211s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 211s 211s 211s return SymEquiv 211s 211s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 211s def Symop (n,t,ciffile): 211s d = drel_runtime.drel_add(t,5) 211s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 211s 211s 211s return Symop 211s 211s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 211s def SymLat (s,ciffile): 211s if s[0]==' ': 211s v = StarList([5,5,5]) 211s 211s else: 211s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 211s 211s SymLat = numpy.subtract(v,5) 211s 211s 211s return SymLat 211s 211s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 211s def SymKey (s,ciffile): 211s if s=='.': 211s n = 1 211s 211s else: 211s n = int( s[0]) 211s 211s SymKey = n 211s 211s 211s return SymKey 211s 211s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 211s All recursive calls will set allow_defaults to False 211s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 211s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 211s Executing function for _exptl_crystal.density_diffrn: 211s Recursion watch: call stack: ['_exptl_crystal.density_diffrn', '_cell.atomic_mass'] 211s Aliases for _cell.atomic_mass: [('_cell.atomic_mass', ['_cell.atomic_mass'])] 211s Executing function for _cell.atomic_mass: 213s names in cat = {'_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.length_neutron', '_atom_type.electron_count', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.versus_stol_list', '_atom_type.element_symbol', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_source', '_atom_type.display_colour', '_atom_type.description', '_atom_type.atomic_number', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.source', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.oxidation_number', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol'}. 213s names in cat -> ['_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.symbol'] 213s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 213s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 213s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 213s Multiply 12.0 and 15.999 213s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 213s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 213s Multiply 28.0 and 12.011 213s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 213s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 213s Multiply 24.0 and 1.008 213s Set _cell.atomic_mass to derived value 552.488 213s Multiply 1.6605 and 552.488 213s _cell.volume: is_value False provide_value True value '635.3' 213s Set _exptl_crystal.density_diffrn to derived value np.float64(1.4440521391468601) 213s Result: np.float64(1.4440521391468601) Target: '1.444' 213s CIF_CORE3.0.06 is a DDLm dictionary 213s Import mode All applied to following frames 213s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 213s TEMPL_ATTR1.4.08 is a DDLm dictionary 213s Import mode All applied to following frames 213s [] 213s Loopable cats:[] 213s Expansion list:{} 213s Expansion cat/obj values: {} 213s Keys for categories{} 213s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 213s COM_VAL1.4.05 is a DDLm dictionary 213s Import mode All applied to following frames 213s [] 213s Loopable cats:[] 213s Expansion list:{} 213s Expansion cat/obj values: {} 213s Keys for categories{} 213s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 214s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 214s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 214s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 214s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 214s Doing full dictionary initialisation 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: _diffrn_orient_refln.hkl 214s Found explicit loop category alias: a for diffrn_orient_refln 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.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_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.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_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.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_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.f_squared_meas_su 214s Target id: _diffrn_refln.hkl 214s Found explicit loop category alias: a for diffrn_refln 214s Target id: _space_group_symop.r 214s Target id: _cell.reciprocal_vector_b 214s Found explicit loop category alias: c for cell 214s Target id: _cell.convert_uij_to_betaij 214s Found explicit loop category alias: c for cell 214s Target id: _space_group.multiplicity 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: _refine_ls.f_calc_precision 214s Target id: _atom_sites_cartn_transform.mat_33 214s Target id: _atom_sites_cartn_transform.vector 214s Target id: _atom_sites_cartn_transform.mat_11 214s Target id: _refine_diff.density_max 214s Target id: _cell.vector_c 214s Target id: geom_contact 214s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 214s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_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.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_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.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 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: _cell.reciprocal_length_b 214s Target id: _atom_sites_cartn_transform.mat_31 214s Target id: _space_group_symop.id 214s Target id: _atom_sites_cartn_transform.mat_21 214s Target id: _diffrn_orient_matrix.ubij 214s Found explicit loop category alias: o for diffrn_orient_matrix 214s Target id: _cell.reciprocal_angle_gamma 214s Found explicit loop category alias: c for cell 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: _diffrn_reflns_transf_matrix.tij 214s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 214s Target id: _model_site.type_symbol 214s Target id: _refln.a_calc 214s Target id: _atom_site.cartn_xyz 214s Found explicit loop category alias: a for atom_site 214s Target id: _refln.f_complex 214s Found explicit loop category alias: r for refln 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_type_scat 214s Target id: _cell.volume 214s Found explicit loop category alias: c for cell 214s Target id: _atom_type.key 214s Target id: _reflns_shell.d_res_limits 214s Found explicit loop category alias: s for reflns_shell 214s Target id: _model_site.cartn_xyz 214s Found explicit loop category alias: m for model_site 214s Target id: _cell.reciprocal_length_c 214s Target id: _atom_type_scat.dispersion 214s Found explicit loop category alias: s for atom_type_scat 214s Target id: _cell.atomic_mass 214s Target id: _atom_sites_cartn_transform.mat_32 214s Target id: _atom_sites_cartn_transform.mat_12 214s Target id: _cell.orthogonal_matrix 214s Found explicit loop category alias: c for cell 214s Target id: _refln.f_meas_su 214s Target id: _atom_type_scat.cromer_mann_coeffs 214s Found explicit loop category alias: t for atom_type_scat 214s Target id: _exptl_crystal_face.hkl 214s Found explicit loop category alias: f for exptl_crystal_face 214s Target id: _refln.d_spacing 214s Target id: _space_group_symop.t 214s Target id: _refln.sin_theta_over_lambda 214s Found explicit loop category alias: r for refln 214s Target id: _atom_sites_cartn_transform.mat_22 214s Target id: _display_colour.rgb 214s Found explicit loop category alias: c for display_colour 214s Target id: _atom_site.site_symmetry_multiplicity 214s Found explicit loop category alias: a for atom_site 214s Target id: _atom_site_aniso.matrix_b 214s Found explicit loop category alias: a for atom_site_aniso 214s Target id: _atom_site.fract_xyz 214s Found explicit loop category alias: a for atom_site 214s Target id: _cell.reciprocal_orthogonal_matrix 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: _cell.reciprocal_vector_c 214s Found explicit loop category alias: c for cell 214s Target id: _refln.b_calc 214s Target id: _space_group_symop.seitz_matrix 214s Target id: _refln.a_meas 214s Target id: _atom_site_aniso.matrix_u 214s Found explicit loop category alias: a for atom_site_aniso 214s Target id: _atom_sites_fract_transform.vector 214s Found explicit loop category alias: t for atom_sites_fract_transform 214s Target id: _refine_diff.density_min 214s Target id: _atom_site_aniso.type_symbol 214s Target id: _atom_sites_cartn_transform.matrix 214s Target id: _diffrn_reflns.limit_min 214s Found explicit loop category alias: t for diffrn_reflns 214s Target id: _geom_hbond.distance_dh 214s Found explicit loop category alias: g for geom_hbond 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_site 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_site 214s Target id: geom_torsion 214s Syntax error at position 1410, line 27243 token =, value = 214s Surrounding text: .atom_site_label_1 = m1.label 214s .atom_site_label_2 *= m2.label 214s .atom_site_label_3 = m3.label 214s 214s Syntax error in method for geom_torsion; leaving as is 214s ("", 'SyntaxError()') 214s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 214s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 214s 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: _exptl_crystal.f_000 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.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: _reflns.limit_max 214s Found explicit loop category alias: t for reflns 214s Target id: _atom_site.tensor_beta 214s Found explicit loop category alias: a for atom_site 214s Target id: _cell.reciprocal_angle_beta 214s Found explicit loop category alias: c for cell 214s Target id: _refln.f_calc 214s Target id: _reflns.limit_min 214s Found explicit loop category alias: t for reflns 214s Target id: _exptl_crystal.density_diffrn 214s Target id: _refln.f_squared_meas 214s Target id: _atom_type_scat.hi_ang_fox_coeffs 214s Found explicit loop category alias: t for atom_type_scat 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: 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.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 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.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_space_group_symop.id'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range2 = range(len(ciffile[__pycitems[0]])) 214s for ns in __loop_range2: 214s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 214s bxyz,tran = Closest( axyz,a2,ciffile) 214s 214s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 214s 214s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 214s 214s if d>dmin and d %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_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.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_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: _space_group_symop.rt 214s Target id: _atom_type_scat.dispersion_imag 214s Found explicit loop category alias: q for atom_type_scat 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.vector_a 214s Target id: _cell.convert_uiso_to_uij 214s Found explicit loop category alias: c for cell 214s Target id: _refln.hkl 214s Found explicit loop category alias: r for refln 214s Target id: _refln.form_factor_table 214s Found explicit loop category alias: r for refln 214s Target id: _atom_type_scat.dispersion_real 214s Found explicit loop category alias: q for atom_type_scat 214s Target id: _refine_diff.density_rms 214s Target id: _cell.reciprocal_length_a 214s Target id: _atom_sites_cartn_transform.mat_13 214s Target id: _atom_type.number_in_cell 214s Found explicit loop category alias: t for atom_type 214s Target id: _atom_type.radius_contact 214s Target id: _atom_site.type_symbol 214s Target id: _refln.f_squared_calc 214s Target id: _cell.vector_b 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: _diffrn_standard_refln.hkl 214s Found explicit loop category alias: d for diffrn_standard_refln 214s Target id: _cell.metric_tensor 214s Found explicit loop category alias: c for cell 214s Target id: _refln.f_meas 214s Target id: _refine_ls.r_factor_all 214s Target id: _model_site.adp_eigen_system 214s Target id: _refln.intensity_calc 214s Target id: _cell.reciprocal_angle_alpha 214s Found explicit loop category alias: c for cell 214s Target id: _atom_sites_cartn_transform.mat_23 214s Target id: _exptl_crystal.colour 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.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_atom_site.label'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range1 = range(len(ciffile[__pycitems[0]])) 214s for __pi1 in __loop_range1: 214s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 214s if type not in typelist: 214s typelist = drel_runtime.aug_append(typelist,type) 214s 214s 214s 214s for type in copy(typelist): 214s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 214s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 214s 214s 214s 214s Target id: _diffrn_reflns.limit_max 214s Found explicit loop category alias: t for diffrn_reflns 214s Target id: _atom_sites_fract_transform.matrix 214s Found explicit loop category alias: a for atom_sites_fract_transform 214s Target id: _refln.b_meas 214s Target id: _space_group.crystal_system 214s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 214s Keyed packet: ['Evaluation', "\n Function 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 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 SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 214s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 214s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 214s def Closest (v,w,ciffile): 214s d = numpy.subtract(v,w) 214s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 214s 214s Closest = list( [drel_runtime.drel_add(v,t),t]) 214s 214s 214s return Closest 214s 214s WARNING: no assignment to __dreltarget in '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 '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 'SymLat' (this is OK for category methods) 214s def SymLat (s,ciffile): 214s if s[0]==' ': 214s v = StarList([5,5,5]) 214s 214s else: 214s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 214s 214s SymLat = numpy.subtract(v,5) 214s 214s 214s return SymLat 214s 214s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 214s def SymKey (s,ciffile): 214s if s=='.': 214s n = 1 214s 214s else: 214s n = int( s[0]) 214s 214s SymKey = n 214s 214s 214s return SymKey 214s 214s _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 214s All recursive calls will set allow_defaults to False 214s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 214s Aliases for _model_site.adp_eigen_system: [] 214s Executing function for _model_site.adp_eigen_system: 214s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 214s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 214s Executing function for _model_site.adp_matrix_beta: 214s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 214s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 214s Function passed variables 'o1' '1_555' 214s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _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)'] 214s _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)'] 214s _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)'] 214s _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)'] 214s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 214s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 214s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _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)'] 214s _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)'] 214s _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)'] 214s _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)'] 214s _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)'] 214s _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)'] 214s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 214s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 214s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 214s Executing function for _space_group_symop.id: 214s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 214s Function passed variables 0 214s Function passed variables 1 214s Function passed variables 2 214s Function passed variables 3 214s Adding _space_group_symop.id, found pre-existing names: ['_space_group_symop.operation_xyz'] 214s _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'] 214s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 214s 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']} 214s Set _space_group_symop.id to derived value [1, 2, 3, 4] 214s Test key is [1, 2, 3, 4] 214s Getting packet for key 1 214s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 214s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 214s Keyed packet: ['+x,+y,+z', 1] 214s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R'] 214s Aliases for _space_group_symop.R: [] 214s Executing function for _space_group_symop.R: 214s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R', '_space_group_symop.seitz_matrix'] 214s Aliases for _space_group_symop.seitz_matrix: [] 214s Executing function for _space_group_symop.seitz_matrix: 214s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 214s Function passed variables '+x,+y,+z' 214s Multiply 1 and 1 214s Multiply 1 and 1 214s Multiply 1 and 1 214s Function passed variables '1/2-x,1/2+y,-z' 214s Multiply 1 and 1 214s Multiply -1 and 1 214s Multiply 1 and 1 214s Multiply 1 and 1 214s Multiply -1 and 1 214s Function passed variables '-x,-y,-z' 214s Multiply -1 and 1 214s Multiply -1 and 1 214s Multiply -1 and 1 214s Function passed variables '1/2+x,1/2-y,+z' 214s Multiply 1 and 1 214s Multiply 1 and 1 214s Multiply 1 and 1 214s Multiply -1 and 1 214s Multiply 1 and 1 214s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id'] 214s _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'] 214s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 214s 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']} 214s 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]]] 214s 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]] 214s 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]] 214s 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]] 214s 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]] 214s Adding _space_group_symop.R, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix'] 214s _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'] 214s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 214s 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']} 214s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 214s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 214s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 214s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 214s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 214s [0., 1., 0., 0.], 214s [0., 0., 1., 0.], 214s [0., 0., 0., 1.]]), array([[1., 0., 0.], 214s [0., 1., 0.], 214s [0., 0., 1.]])] 214s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta'] 214s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 214s Executing function for _atom_site.tensor_beta: 214s _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)'] 214s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 214s Function passed variables 'o1' 'uani' 0.035 None 214s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 214s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 214s _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)'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 214s Aliases for _atom_site_aniso.matrix_u: [] 214s Executing function for _atom_site_aniso.matrix_u: 214s _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)'] 214s _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)'] 214s _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)'] 214s _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)'] 214s _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)'] 214s _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)'] 214s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 214s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 214s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 214s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 214s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 214s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 214s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 214s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 214s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 214s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 214s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.label', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13', '_atom_site_aniso.u_12', '_atom_site_aniso.u_22', '_atom_site_aniso.u_23', '_atom_site_aniso.u_11'] 214s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _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]]] 214s 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']} 214s 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]]] 214s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 214s Aliases for _cell.convert_uij_to_betaij: [] 214s Executing function for _cell.convert_uij_to_betaij: 214s Multiply 1.4142 and 3.141592653589793 214s 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'] 214s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 214s Executing function for _cell.reciprocal_length_a: 214s 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'] 214s Aliases for _cell.reciprocal_vector_a: [] 214s Executing function for _cell.reciprocal_vector_a: 214s 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'] 214s Aliases for _cell.vector_b: [] 214s Executing function for _cell.vector_b: 214s 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'] 214s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 214s Executing function for _cell.orthogonal_matrix: 214s _cell.length_a: is_value False provide_value True value '11.520(12)' 214s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 214s Multiply 11.52 and 0.9998942911478927 214s 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'] 214s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 214s Executing function for _cell.reciprocal_angle_gamma: 214s _cell.angle_alpha: is_value False provide_value True value '90.00000' 214s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 214s Multiply 6.123233995736766e-17 and -0.014539825647274367 214s _cell.angle_gamma: is_value False provide_value True value '90.00000' 214s _cell.angle_alpha: is_value False provide_value True value '90.00000' 214s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 214s Multiply 1.0 and 0.9998942911478927 214s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 214s Multiply 11.518782234023725 and 1.0 214s _cell.length_a: is_value False provide_value True value '11.520(12)' 214s Multiply -1 and 11.52 214s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 214s Multiply -11.52 and 0.9998942911478927 214s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 214s Multiply -11.518782234023725 and -1.6081226496766364e-16 214s _cell.length_b: is_value False provide_value True value '11.210(11)' 214s _cell.angle_alpha: is_value False provide_value True value '90.00000' 214s Multiply 11.21 and 1.0 214s _cell.length_a: is_value False provide_value True value '11.520(12)' 214s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 214s Multiply 11.52 and -0.014539825647274367 214s _cell.length_b: is_value False provide_value True value '11.210(11)' 214s _cell.angle_alpha: is_value False provide_value True value '90.00000' 214s Multiply 11.21 and 6.123233995736766e-17 214s _cell.length_c: is_value False provide_value True value '4.920(5)' 214s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 214s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 214s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 214s 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'] 214s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 214s Executing function for _cell.vector_c: 214s _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]] 214s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 214s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 214s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 214s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 214s _cell.volume: is_value False provide_value True value '635.3' 214s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 214s Set _cell.reciprocal_length_a to derived value np.float64(0.08681441838501497) 214s 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'] 214s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 214s Executing function for _cell.reciprocal_length_b: 214s 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'] 214s Aliases for _cell.reciprocal_vector_b: [] 214s Executing function for _cell.reciprocal_vector_b: 214s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 214s 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'] 214s Aliases for _cell.vector_a: [] 214s Executing function for _cell.vector_a: 214s _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]] 214s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 214s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 214s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 214s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 214s _cell.volume: is_value False provide_value True value '635.3' 214s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 214s Set _cell.reciprocal_length_b to derived value np.float64(0.08920574309994762) 214s 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'] 214s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 214s Executing function for _cell.reciprocal_length_c: 214s 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'] 214s Aliases for _cell.reciprocal_vector_c: [] 214s Executing function for _cell.reciprocal_vector_c: 214s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 214s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 214s _cell.volume: is_value False provide_value True value '635.3' 214s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 214s Set _cell.reciprocal_length_c to derived value np.float64(0.20327278451125455) 214s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 214s [0. , 0.08920574, 0. ], 214s [0. , 0. , 0.20327278]]) 214s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 214s [0. , 0.39632687, 0. ], 214s [0. , 0. , 0.90310853]]) 214s Multiply matrix([[0.3857026 , 0. , 0. ], 214s [0. , 0.39632687, 0. ], 214s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 214s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 214s [-0.00317061, 0.01307879, -0.00277429], 214s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 214s [0. , 0.39632687, 0. ], 214s [0. , 0. , 0.90310853]]) 214s Function passed variables 'o2' 'uiso' 0.033 None 214s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 214s Aliases for _cell.convert_uiso_to_uij: [] 214s Executing function for _cell.convert_uiso_to_uij: 214s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 214s 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'] 214s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 214s Executing function for _cell.reciprocal_angle_beta: 214s _cell.angle_alpha: is_value False provide_value True value '90.00000' 214s _cell.angle_gamma: is_value False provide_value True value '90.00000' 214s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 214s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 214s _cell.angle_alpha: is_value False provide_value True value '90.00000' 214s _cell.angle_gamma: is_value False provide_value True value '90.00000' 214s Multiply 1.0 and 1.0 214s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 214s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 214s 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'] 214s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 214s Executing function for _cell.reciprocal_angle_alpha: 214s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 214s _cell.angle_gamma: is_value False provide_value True value '90.00000' 214s Multiply -0.014539825647274367 and 6.123233995736766e-17 214s _cell.angle_alpha: is_value False provide_value True value '90.00000' 214s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 214s _cell.angle_gamma: is_value False provide_value True value '90.00000' 214s Multiply 0.9998942911478927 and 1.0 214s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 214s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 214s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 214s 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]] 214s 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]] 214s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 214s Multiply array([[0.3857026 , 0. , 0. ], 214s [0. , 0.39632687, 0. ], 214s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 214s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 214s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 214s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 214s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 214s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 214s [0. , 0.39632687, 0. ], 214s [0. , 0. , 0.90310853]]) 214s Function passed variables 'o3' 'uani' 0.043 None 214s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 214s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 214s _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)'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _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]]] 214s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 214s Multiply array([[0.3857026 , 0. , 0. ], 214s [0. , 0.39632687, 0. ], 214s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 214s [-0.003, 0.033, -0.007], 214s [ 0.018, -0.007, 0.064]]) 214s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 214s [-0.00118898, 0.01307879, -0.00277429], 214s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 214s [0. , 0.39632687, 0. ], 214s [0. , 0. , 0.90310853]]) 214s Function passed variables 'c1' 'uani' 0.029 None 214s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 214s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 214s _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)'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _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]]] 214s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 214s Multiply array([[0.3857026 , 0. , 0. ], 214s [0. , 0.39632687, 0. ], 214s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 214s [ 0. , 0.036, -0.004], 214s [ 0.005, -0.004, 0.023]]) 214s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 214s [ 0. , 0.01426777, -0.00158531], 214s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 214s [0. , 0.39632687, 0. ], 214s [0. , 0. , 0.90310853]]) 214s Function passed variables 'c2' 'uani' 0.031 None 214s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 214s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 214s _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)'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _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]]] 214s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 214s Multiply array([[0.3857026 , 0. , 0. ], 214s [0. , 0.39632687, 0. ], 214s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 214s [ 0.003, 0.032, -0.007], 214s [ 0.003, -0.007, 0.035]]) 214s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 214s [ 0.00118898, 0.01268246, -0.00277429], 214s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 214s [0. , 0.39632687, 0. ], 214s [0. , 0. , 0.90310853]]) 214s Function passed variables 'c3' 'uani' 0.04 None 214s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 214s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 214s _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)'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _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]]] 214s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 214s Multiply array([[0.3857026 , 0. , 0. ], 214s [0. , 0.39632687, 0. ], 214s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 214s [ 0.011, 0.041, -0.01 ], 214s [ 0.003, -0.01 , 0.035]]) 214s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 214s [ 0.0043596 , 0.0162494 , -0.00396327], 214s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 214s [0. , 0.39632687, 0. ], 214s [0. , 0. , 0.90310853]]) 214s Function passed variables 'c4' 'uani' 0.045 None 214s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 214s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 214s _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)'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 214s _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]]] 214s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 214s Multiply array([[0.3857026 , 0. , 0. ], 214s [0. , 0.39632687, 0. ], 214s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 214s [ 0.014, 0.034, -0.01 ], 214s [-0.006, -0.01 , 0.045]]) 215s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 215s [ 0.00554858, 0.01347511, -0.00396327], 215s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 215s [0. , 0.39632687, 0. ], 215s [0. , 0. , 0.90310853]]) 215s Function passed variables 'c5' 'uani' 0.045 None 215s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 215s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 215s _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)'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _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]]] 215s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 215s Multiply array([[0.3857026 , 0. , 0. ], 215s [0. , 0.39632687, 0. ], 215s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 215s [ 0.011, 0.042, -0.01 ], 215s [-0.002, -0.01 , 0.035]]) 215s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 215s [ 0.0043596 , 0.01664573, -0.00396327], 215s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 215s [0. , 0.39632687, 0. ], 215s [0. , 0. , 0.90310853]]) 215s Function passed variables 'c6' 'uani' 0.038 None 215s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 215s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 215s _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)'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _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]]] 215s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 215s Multiply array([[0.3857026 , 0. , 0. ], 215s [0. , 0.39632687, 0. ], 215s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 215s [ 0.003, 0.026, -0.005], 215s [-0.002, -0.005, 0.044]]) 215s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 215s [ 0.00118898, 0.0103045 , -0.00198163], 215s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 215s [0. , 0.39632687, 0. ], 215s [0. , 0. , 0.90310853]]) 215s Function passed variables 'c7' 'uani' 0.029 None 215s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 215s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 215s _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)'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _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]]] 215s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 215s Multiply array([[0.3857026 , 0. , 0. ], 215s [0. , 0.39632687, 0. ], 215s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 215s [ 0.005, 0.028, -0.002], 215s [ 0.006, -0.002, 0.031]]) 215s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 215s [ 0.00198163, 0.01109715, -0.00079265], 215s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 215s [0. , 0.39632687, 0. ], 215s [0. , 0. , 0.90310853]]) 215s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] 215s _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'] 215s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 215s 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']} 215s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _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)'] 215s _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)'] 215s _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)'] 215s _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)'] 215s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 215s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 215s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 215s Compound keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0, array([[ 0.00431423, -0.00122291, 0.00592163], 215s [-0.00122291, 0.00518347, -0.00250548], 215s [ 0.00592163, -0.00250548, 0.03507102]])] 215s Multiply array([[1., 0., 0.], 215s [0., 1., 0.], 215s [0., 0., 1.]]) and array([[ 0.00431423, -0.00122291, 0.00592163], 215s [-0.00122291, 0.00518347, -0.00250548], 215s [ 0.00592163, -0.00250548, 0.03507102]]) 215s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.RT'] 215s Aliases for _space_group_symop.RT: [] 215s Executing function for _space_group_symop.RT: 215s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 215s Function passed variables array([[1., 0., 0.], 215s [0., 1., 0.], 215s [0., 0., 1.]]) 215s Function passed variables array([[-1., 0., 0.], 215s [ 0., 1., 0.], 215s [ 0., 0., -1.]]) 215s Function passed variables array([[-1., 0., 0.], 215s [ 0., -1., 0.], 215s [ 0., 0., -1.]]) 215s Function passed variables array([[ 1., 0., 0.], 215s [ 0., -1., 0.], 215s [ 0., 0., 1.]]) 215s Adding _space_group_symop.RT, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix'] 215s _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]]] 215s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 215s 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']} 215s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 215s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 215s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 215s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 215s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 215s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 215s [0., 1., 0., 0.], 215s [0., 0., 1., 0.], 215s [0., 0., 0., 1.]]), array([[1., 0., 0.], 215s [0., 1., 0.], 215s [0., 0., 1.]]), array([[1., 0., 0.], 215s [0., 1., 0.], 215s [0., 0., 1.]])] 215s Multiply matrix([[ 0.00431423, -0.00122291, 0.00592163], 215s [-0.00122291, 0.00518347, -0.00250548], 215s [ 0.00592163, -0.00250548, 0.03507102]]) and array([[1., 0., 0.], 215s [0., 1., 0.], 215s [0., 0., 1.]]) 215s Function passed variables 'o2' '1_555' 215s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _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)'] 215s _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)'] 215s _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)'] 215s _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)'] 215s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 215s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 215s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 215s Keyed packet: ['o2', 0.4009, 0.5162, 0.229, 0.033, 'uiso', 1.0, array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 215s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 215s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])] 215s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 215s _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)'] 215s _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)'] 215s _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)'] 215s _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)'] 215s _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)'] 215s _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)'] 215s _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]]] 215s Keyed packet: ['o2', 0.029, 0.031, 0.04, -0.008, 0.015, -0.01, array([[ 0.029, -0.008, 0.015], 215s [-0.008, 0.031, -0.01 ], 215s [ 0.015, -0.01 , 0.04 ]])] 215s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 215s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 215s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 215s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 215s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 215s Keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 215s [0., 1., 0., 0.], 215s [0., 0., 1., 0.], 215s [0., 0., 0., 1.]]), array([[1., 0., 0.], 215s [0., 1., 0.], 215s [0., 0., 1.]]), array([[1., 0., 0.], 215s [0., 1., 0.], 215s [0., 0., 1.]])] 215s Multiply array([[1., 0., 0.], 215s [0., 1., 0.], 215s [0., 0., 1.]]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 215s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 215s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 215s Multiply matrix([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 215s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 215s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) and array([[1., 0., 0.], 215s [0., 1., 0.], 215s [0., 0., 1.]]) 215s Adding _model_site.adp_matrix_beta, found pre-existing names: ['_model_site.symop', '_model_site.label'] 215s _model_site.symop: is_value False provide_value False value ['1_555', '1_555'] 215s _model_site.adp_matrix_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] 215s 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']} 215s Set _model_site.adp_matrix_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] 215s Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 215s _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]] 215s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 215s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 215s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 215s Multiply matrix([[ 0.04969466, -0.01408649, 0.06820999], 215s [-0.01370887, 0.05810675, -0.02808647], 215s [ 0.0284118 , -0.01212214, 0.17155753]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 215s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 215s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 215s Multiply 2 and 9.869604401089358 215s Function passed variables [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]] 215s _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]] 215s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 215s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 215s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]] 215s Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03], 215s [-1.54074396e-33, 5.81067512e-02, -2.09831779e-17], 215s [-1.82145965e-17, -5.65137526e-18, 1.32393634e-01]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 215s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 215s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 215s Multiply 2 and 9.869604401089358 215s Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.label'] 215s _model_site.adp_matrix_beta: is_value False provide_value False value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] 215s _model_site.adp_eigen_system: is_value False provide_value True value [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 215s 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']} 215s Set _model_site.adp_eigen_system to derived value [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 217s adp eigensystem is: [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]]. 217s CIF_CORE3.0.06 is a DDLm dictionary 217s Import mode All applied to following frames 217s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 217s TEMPL_ATTR1.4.08 is a DDLm dictionary 217s Import mode All applied to following frames 217s [] 217s Loopable cats:[] 217s Expansion list:{} 217s Expansion cat/obj values: {} 217s Keys for categories{} 217s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 217s COM_VAL1.4.05 is a DDLm dictionary 217s Import mode All applied to following frames 217s [] 217s Loopable cats:[] 217s Expansion list:{} 217s Expansion cat/obj values: {} 217s Keys for categories{} 217s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 217s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 217s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 217s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 217s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 217s Doing full dictionary initialisation 217s Target id: _model_site.fract_xyz 217s Found explicit loop category alias: m for model_site 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s Target id: _diffrn_orient_refln.hkl 217s Found explicit loop category alias: a for diffrn_orient_refln 217s Target id: geom_angle 217s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 217s dmin = ciffile['_geom.bond_distance_min'] 217s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_model_site.label'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range1 = range(len(ciffile[__pycitems[0]])) 217s for i in __loop_range1: 217s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 217s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_model_site.label'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range2 = range(len(ciffile[__pycitems[0]])) 217s for j in __loop_range2: 217s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 217s continue 217s 217s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 217s 217s d1 = numpy.linalg.norm( v1) 217s 217s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 217s continue 217s 217s 217s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 217s 217s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_model_site.label'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range3 = range(len(ciffile[__pycitems[0]])) 217s __loop_range3 = [a for a in __loop_range3 if a > j] 217s for k in __loop_range3: 217s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 217s continue 217s 217s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 217s 217s d2 = numpy.linalg.norm( v2) 217s 217s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 217s continue 217s 217s 217s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 217s 217s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 217s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 217s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 217s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 217s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 217s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 217s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 217s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 217s 217s 217s 217s 217s 217s 217s 217s 217s Target id: _refln.f_squared_meas_su 217s Target id: _diffrn_refln.hkl 217s Found explicit loop category alias: a for diffrn_refln 217s Target id: _space_group_symop.r 217s Target id: _cell.reciprocal_vector_b 217s Found explicit loop category alias: c for cell 217s Target id: _cell.convert_uij_to_betaij 217s Found explicit loop category alias: c for cell 217s Target id: _space_group.multiplicity 217s Target id: _geom_contact.distance 217s Found explicit loop category alias: c for geom_contact 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s Target id: _refine_ls.f_calc_precision 217s Target id: _atom_sites_cartn_transform.mat_33 217s Target id: _atom_sites_cartn_transform.vector 217s Target id: _atom_sites_cartn_transform.mat_11 217s Target id: _refine_diff.density_max 217s Target id: _cell.vector_c 217s Target id: geom_contact 217s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 217s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_model_site.label'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range1 = range(len(ciffile[__pycitems[0]])) 217s for __pi1 in __loop_range1: 217s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 217s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 217s 217s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_model_site.label'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range2 = range(len(ciffile[__pycitems[0]])) 217s for __pi2 in __loop_range2: 217s if ciffile["_model_site.symop"][__pi2]!='1_555': 217s continue 217s 217s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 217s 217s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 217s 217s label = ciffile["_model_site.label"][__pi2] 217s 217s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_space_group_symop.id'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range3 = range(len(ciffile[__pycitems[0]])) 217s for ns in __loop_range3: 217s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 217s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 217s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 217s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 217s tran = list( StarList([i,j,k])) 217s bxyz = drel_runtime.drel_add(axyz,tran) 217s 217s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 217s 217s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 217s 217s if dradc: 217s continue 217s 217s 217s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 217s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 217s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 217s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 217s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 217s 217s 217s 217s 217s 217s 217s 217s 217s 217s 217s 217s 217s Target id: _cell.reciprocal_length_b 217s Target id: _atom_sites_cartn_transform.mat_31 217s Target id: _space_group_symop.id 217s Target id: _atom_sites_cartn_transform.mat_21 217s Target id: _diffrn_orient_matrix.ubij 217s Found explicit loop category alias: o for diffrn_orient_matrix 217s Target id: _cell.reciprocal_angle_gamma 217s Found explicit loop category alias: c for cell 217s Target id: _geom_hbond.distance_ha 217s Found explicit loop category alias: g for geom_hbond 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s Target id: _diffrn_reflns_transf_matrix.tij 217s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 217s Target id: _model_site.type_symbol 217s Target id: _refln.a_calc 217s Target id: _atom_site.cartn_xyz 217s Found explicit loop category alias: a for atom_site 217s Target id: _refln.f_complex 217s Found explicit loop category alias: r for refln 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_type_scat 217s Target id: _cell.volume 217s Found explicit loop category alias: c for cell 217s Target id: _atom_type.key 217s Target id: _reflns_shell.d_res_limits 217s Found explicit loop category alias: s for reflns_shell 217s Target id: _model_site.cartn_xyz 217s Found explicit loop category alias: m for model_site 217s Target id: _cell.reciprocal_length_c 217s Target id: _atom_type_scat.dispersion 217s Found explicit loop category alias: s for atom_type_scat 217s Target id: _cell.atomic_mass 217s Target id: _atom_sites_cartn_transform.mat_32 217s Target id: _atom_sites_cartn_transform.mat_12 217s Target id: _cell.orthogonal_matrix 217s Found explicit loop category alias: c for cell 217s Target id: _refln.f_meas_su 217s Target id: _atom_type_scat.cromer_mann_coeffs 217s Found explicit loop category alias: t for atom_type_scat 217s Target id: _exptl_crystal_face.hkl 217s Found explicit loop category alias: f for exptl_crystal_face 217s Target id: _refln.d_spacing 217s Target id: _space_group_symop.t 217s Target id: _refln.sin_theta_over_lambda 217s Found explicit loop category alias: r for refln 217s Target id: _atom_sites_cartn_transform.mat_22 217s Target id: _display_colour.rgb 217s Found explicit loop category alias: c for display_colour 217s Target id: _atom_site.site_symmetry_multiplicity 217s Found explicit loop category alias: a for atom_site 217s Target id: _atom_site_aniso.matrix_b 217s Found explicit loop category alias: a for atom_site_aniso 217s Target id: _atom_site.fract_xyz 217s Found explicit loop category alias: a for atom_site 217s Target id: _cell.reciprocal_orthogonal_matrix 217s Target id: _geom_bond.distance 217s Found explicit loop category alias: b for geom_bond 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s Target id: _cell.reciprocal_vector_c 217s Found explicit loop category alias: c for cell 217s Target id: _refln.b_calc 217s Target id: _space_group_symop.seitz_matrix 217s Target id: _refln.a_meas 217s Target id: _atom_site_aniso.matrix_u 217s Found explicit loop category alias: a for atom_site_aniso 217s Target id: _atom_sites_fract_transform.vector 217s Found explicit loop category alias: t for atom_sites_fract_transform 217s Target id: _refine_diff.density_min 217s Target id: _atom_site_aniso.type_symbol 217s Target id: _atom_sites_cartn_transform.matrix 217s Target id: _diffrn_reflns.limit_min 217s Found explicit loop category alias: t for diffrn_reflns 217s Target id: _geom_hbond.distance_dh 217s Found explicit loop category alias: g for geom_hbond 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s Target id: geom_torsion 217s Syntax error at position 1410, line 33297 token =, value = 217s Surrounding text: .atom_site_label_1 = m1.label 217s .atom_site_label_2 *= m2.label 217s .atom_site_label_3 = m3.label 217s 217s Syntax error in method for geom_torsion; leaving as is 217s ("", 'SyntaxError()') 217s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 217s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 217s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 217s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 217s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 217s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 217s tok = call_errorfunc(self.errorfunc, errtoken, self) 217s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 217s r = errorfunc(token) 217s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 217s raise SyntaxError 217s None 217s Target id: _exptl_crystal.f_000 217s Target id: _geom_hbond.angle_dha 217s Found explicit loop category alias: a for geom_hbond 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s Target id: _model_site.radius_bond 217s Found explicit loop category alias: m for model_site 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_type 217s Target id: _reflns.limit_max 217s Found explicit loop category alias: t for reflns 217s Target id: _atom_site.tensor_beta 217s Found explicit loop category alias: a for atom_site 217s Target id: _cell.reciprocal_angle_beta 217s Found explicit loop category alias: c for cell 217s Target id: _refln.f_calc 217s Target id: _reflns.limit_min 217s Found explicit loop category alias: t for reflns 217s Target id: _exptl_crystal.density_diffrn 217s Target id: _refln.f_squared_meas 217s Target id: _atom_type_scat.hi_ang_fox_coeffs 217s Found explicit loop category alias: t for atom_type_scat 217s Target id: _geom_hbond.distance_da 217s Found explicit loop category alias: g for geom_hbond 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s Target id: model_site 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_type 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_type 217s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 217s atomlist = list() 217s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_atom_site.label'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range1 = range(len(ciffile[__pycitems[0]])) 217s for __pi1 in __loop_range1: 217s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 217s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 217s 217s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 217s 217s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 217s 217s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 217s 217s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 217s 217s 217s molelist = list() 217s dmin = ciffile['_geom.bond_distance_min'] 217s m = 0 217s n = 0 217s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 217s if m1!=0: 217s continue 217s 217s m = drel_runtime.aug_add(m,1) 217s 217s n = drel_runtime.aug_add(n,1) 217s 217s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 217s 217s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 217s 217s while True: 217s connect = "no" 217s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 217s if m2!=m: 217s continue 217s 217s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 217s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 217s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_space_group_symop.id'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range2 = range(len(ciffile[__pycitems[0]])) 217s for ns in __loop_range2: 217s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 217s bxyz,tran = Closest( axyz,a2,ciffile) 217s 217s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 217s 217s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 217s 217s if d>dmin and d %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_model_site.label'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range1 = range(len(ciffile[__pycitems[0]])) 217s for i in __loop_range1: 217s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 217s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_model_site.label'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range2 = range(len(ciffile[__pycitems[0]])) 217s for j in __loop_range2: 217s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 217s continue 217s 217s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 217s 217s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 217s continue 217s 217s 217s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 217s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 217s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 217s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 217s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 217s 217s 217s 217s 217s 217s 217s Target id: _space_group_symop.rt 217s Target id: _atom_type_scat.dispersion_imag 217s Found explicit loop category alias: q for atom_type_scat 217s Target id: _model_site.adp_matrix_beta 217s Found explicit loop category alias: m for model_site 217s Set sub_subject to atom_site 217s Set sub_subject to space_group_symop 217s Target id: _cell.vector_a 217s Target id: _cell.convert_uiso_to_uij 217s Found explicit loop category alias: c for cell 217s Target id: _refln.hkl 217s Found explicit loop category alias: r for refln 217s Target id: _refln.form_factor_table 217s Found explicit loop category alias: r for refln 217s Target id: _atom_type_scat.dispersion_real 218s Found explicit loop category alias: q for atom_type_scat 218s Target id: _refine_diff.density_rms 218s Target id: _cell.reciprocal_length_a 218s Target id: _atom_sites_cartn_transform.mat_13 218s Target id: _atom_type.number_in_cell 218s Found explicit loop category alias: t for atom_type 218s Target id: _atom_type.radius_contact 218s Target id: _atom_site.type_symbol 218s Target id: _refln.f_squared_calc 218s Target id: _cell.vector_b 218s Target id: _geom_angle.value 218s Found explicit loop category alias: a for geom_angle 218s Found category used as item tag: subscribing 218s Set sub_subject to atom_site 218s Target id: _diffrn_standard_refln.hkl 218s Found explicit loop category alias: d for diffrn_standard_refln 218s Target id: _cell.metric_tensor 218s Found explicit loop category alias: c for cell 218s Target id: _refln.f_meas 218s Target id: _refine_ls.r_factor_all 218s Target id: _model_site.adp_eigen_system 218s Target id: _refln.intensity_calc 218s Target id: _cell.reciprocal_angle_alpha 218s Found explicit loop category alias: c for cell 218s Target id: _atom_sites_cartn_transform.mat_23 218s Target id: _exptl_crystal.colour 218s Target id: atom_type 218s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 218s typelist = list() 218s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 218s print('names in cat = %s' % repr(__pyallitems)) 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('names in cat -> %s' % repr(__pycitems)) 218s if len(__pycitems)==0: 218s __pydummy = ciffile['_atom_site.label'] 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('After category creation, names in cat ->' + repr(__pycitems)) 218s 218s __loop_range1 = range(len(ciffile[__pycitems[0]])) 218s for __pi1 in __loop_range1: 218s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 218s if type not in typelist: 218s typelist = drel_runtime.aug_append(typelist,type) 218s 218s 218s 218s for type in copy(typelist): 218s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 218s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 218s 218s 218s 218s Target id: _diffrn_reflns.limit_max 218s Found explicit loop category alias: t for diffrn_reflns 218s Target id: _atom_sites_fract_transform.matrix 218s Found explicit loop category alias: a for atom_sites_fract_transform 218s Target id: _refln.b_meas 218s Target id: _space_group.crystal_system 218s 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 }'] 218s 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 }"] 218s 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 }'] 218s 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 }'] 218s 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 }"] 218s 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 }"] 218s 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 }"] 218s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 218s def Closest (v,w,ciffile): 218s d = numpy.subtract(v,w) 218s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 218s 218s Closest = list( [drel_runtime.drel_add(v,t),t]) 218s 218s 218s return Closest 218s 218s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 218s def AtomType (s,ciffile): 218s m = len( s) 218s n = 1 218s 218s if m>1 and s[1] not in '0123456789': 218s n = 2 218s 218s 218s if m>2 and s[2] in '+-': 218s n = 3 218s 218s 218s if m>3 and s[3] in '+-': 218s n = 4 218s 218s 218s AtomType = s[0:n] 218s 218s 218s return AtomType 218s 218s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 218s def SeitzFromJones (j,ciffile): 218s joneschrs = "123456xyz/,+- " 218s 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') 218s 218s axis = 0 218s 218s sign = 1 218s 218s inum = 0 218s 218s for i in range(0,numpy.subtract(len( j),1)+1,1): 218s c = j[i] 218s if c not in joneschrs: 218s print( 'illegal char in symmetry xyz') 218s 218s 218s if c==' ': 218s continue 218s 218s 218s if c==',': 218s axis = drel_runtime.aug_add(axis,1) 218s inum = 0 218s 218s sign = 1 218s 218s 218s elif c=='+': 218s sign = drel_runtime.drel_dot(+1,1) 218s 218s elif c=='-': 218s sign = drel_runtime.drel_dot(-1,1) 218s 218s elif c=='x': 218s s[axis,0] = sign 218s 218s elif c=='y': 218s s[axis,1] = sign 218s 218s elif c=='z': 218s s[axis,2] = sign 218s 218s else: 218s if inum==0: 218s m = int( c) 218s 218s if inum==1 and c!='/': 218s print( 'illegal num in symmetry xyz') 218s 218s 218s if inum==2: 218s n = int( c) 218s if n==5: 218s print( 'illegal translation in symmetry xyz') 218s 218s 218s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 218s 218s sign = 1 218s 218s 218s 218s inum = drel_runtime.aug_add(inum,1) 218s 218s 218s 218s 218s 218s SeitzFromJones = s 218s 218s 218s return SeitzFromJones 218s 218s Set sub_subject to space_group_symop 218s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 218s def SymEquiv (c,x,ciffile): 218s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 218s 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)) 218s 218s 218s return SymEquiv 218s 218s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 218s def Symop (n,t,ciffile): 218s d = drel_runtime.drel_add(t,5) 218s 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])) 218s 218s 218s return Symop 218s 218s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 218s def SymLat (s,ciffile): 218s if s[0]==' ': 218s v = StarList([5,5,5]) 218s 218s else: 218s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 218s 218s SymLat = numpy.subtract(v,5) 218s 218s 218s return SymLat 218s 218s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 218s def SymKey (s,ciffile): 218s if s=='.': 218s n = 1 218s 218s else: 218s n = int( s[0]) 218s 218s SymKey = n 218s 218s 218s return SymKey 218s 218s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 218s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 218s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 218s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 218s Keyed packet: ['O', '0', '15.999', '12'] 218s All recursive calls will set allow_defaults to False 218s Recursion watch: call stack: ['_atom_type_scat.symbol'] 218s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 218s **Tried pullbacks, obtained for atom_type_scat {} 218s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False 218s All recursive calls will set allow_defaults to True 218s Recursion watch: call stack: ['_atom_type_scat.symbol'] 220s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])]. 220s **Tried pullbacks, obtained for atom_type_scat {} 220s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 220s In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol') 220s All recursive calls will set allow_defaults to False 220s Recursion watch: call stack: ['_atom_type_scat.symbol'] 220s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 220s **Tried pullbacks, obtained for atom_type_scat {} 220s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 220s CIF_CORE3.0.06 is a DDLm dictionary 220s Import mode All applied to following frames 220s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 220s TEMPL_ATTR1.4.08 is a DDLm dictionary 220s Import mode All applied to following frames 220s [] 220s Loopable cats:[] 220s Expansion list:{} 220s Expansion cat/obj values: {} 220s Keys for categories{} 220s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 220s COM_VAL1.4.05 is a DDLm dictionary 220s Import mode All applied to following frames 220s [] 220s Loopable cats:[] 220s Expansion list:{} 220s Expansion cat/obj values: {} 220s Keys for categories{} 220s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 221s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 221s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 221s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 221s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 221s Doing full dictionary initialisation 221s Target id: _model_site.fract_xyz 221s Found explicit loop category alias: m for model_site 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s Target id: _diffrn_orient_refln.hkl 221s Found explicit loop category alias: a for diffrn_orient_refln 221s Target id: geom_angle 221s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 221s dmin = ciffile['_geom.bond_distance_min'] 221s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 221s print('names in cat = %s' % repr(__pyallitems)) 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('names in cat -> %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_model_site.label'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range1 = range(len(ciffile[__pycitems[0]])) 221s for i in __loop_range1: 221s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 221s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 221s print('names in cat = %s' % repr(__pyallitems)) 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('names in cat -> %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_model_site.label'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range2 = range(len(ciffile[__pycitems[0]])) 221s for j in __loop_range2: 221s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 221s continue 221s 221s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 221s 221s d1 = numpy.linalg.norm( v1) 221s 221s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 221s continue 221s 221s 221s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 221s 221s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 221s print('names in cat = %s' % repr(__pyallitems)) 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('names in cat -> %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_model_site.label'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range3 = range(len(ciffile[__pycitems[0]])) 221s __loop_range3 = [a for a in __loop_range3 if a > j] 221s for k in __loop_range3: 221s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 221s continue 221s 221s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 221s 221s d2 = numpy.linalg.norm( v2) 221s 221s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 221s continue 221s 221s 221s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 221s 221s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 221s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 221s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 221s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 221s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 221s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 221s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 221s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 221s 221s 221s 221s 221s 221s 221s 221s 221s Target id: _refln.f_squared_meas_su 221s Target id: _diffrn_refln.hkl 221s Found explicit loop category alias: a for diffrn_refln 221s Target id: _space_group_symop.r 221s Target id: _cell.reciprocal_vector_b 221s Found explicit loop category alias: c for cell 221s Target id: _cell.convert_uij_to_betaij 221s Found explicit loop category alias: c for cell 221s Target id: _space_group.multiplicity 221s Target id: _geom_contact.distance 221s Found explicit loop category alias: c for geom_contact 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s Target id: _refine_ls.f_calc_precision 221s Target id: _atom_sites_cartn_transform.mat_33 221s Target id: _atom_sites_cartn_transform.vector 221s Target id: _atom_sites_cartn_transform.mat_11 221s Target id: _refine_diff.density_max 221s Target id: _cell.vector_c 221s Target id: geom_contact 221s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 221s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 221s print('names in cat = %s' % repr(__pyallitems)) 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('names in cat -> %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_model_site.label'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range1 = range(len(ciffile[__pycitems[0]])) 221s for __pi1 in __loop_range1: 221s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 221s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 221s 221s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 221s print('names in cat = %s' % repr(__pyallitems)) 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('names in cat -> %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_model_site.label'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range2 = range(len(ciffile[__pycitems[0]])) 221s for __pi2 in __loop_range2: 221s if ciffile["_model_site.symop"][__pi2]!='1_555': 221s continue 221s 221s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 221s 221s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 221s 221s label = ciffile["_model_site.label"][__pi2] 221s 221s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 221s print('names in cat = %s' % repr(__pyallitems)) 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('names in cat -> %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_space_group_symop.id'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range3 = range(len(ciffile[__pycitems[0]])) 221s for ns in __loop_range3: 221s 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]) 221s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 221s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 221s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 221s tran = list( StarList([i,j,k])) 221s bxyz = drel_runtime.drel_add(axyz,tran) 221s 221s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 221s 221s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 221s 221s if dradc: 221s continue 221s 221s 221s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 221s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 221s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 221s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 221s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 221s 221s 221s 221s 221s 221s 221s 221s 221s 221s 221s 221s 221s Target id: _cell.reciprocal_length_b 221s Target id: _atom_sites_cartn_transform.mat_31 221s Target id: _space_group_symop.id 221s Target id: _atom_sites_cartn_transform.mat_21 221s Target id: _diffrn_orient_matrix.ubij 221s Found explicit loop category alias: o for diffrn_orient_matrix 221s Target id: _cell.reciprocal_angle_gamma 221s Found explicit loop category alias: c for cell 221s Target id: _geom_hbond.distance_ha 221s Found explicit loop category alias: g for geom_hbond 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s Target id: _diffrn_reflns_transf_matrix.tij 221s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 221s Target id: _model_site.type_symbol 221s Target id: _refln.a_calc 221s Target id: _atom_site.cartn_xyz 221s Found explicit loop category alias: a for atom_site 221s Target id: _refln.f_complex 221s Found explicit loop category alias: r for refln 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_type_scat 221s Target id: _cell.volume 221s Found explicit loop category alias: c for cell 221s Target id: _atom_type.key 221s Target id: _reflns_shell.d_res_limits 221s Found explicit loop category alias: s for reflns_shell 221s Target id: _model_site.cartn_xyz 221s Found explicit loop category alias: m for model_site 221s Target id: _cell.reciprocal_length_c 221s Target id: _atom_type_scat.dispersion 221s Found explicit loop category alias: s for atom_type_scat 221s Target id: _cell.atomic_mass 221s Target id: _atom_sites_cartn_transform.mat_32 221s Target id: _atom_sites_cartn_transform.mat_12 221s Target id: _cell.orthogonal_matrix 221s Found explicit loop category alias: c for cell 221s Target id: _refln.f_meas_su 221s Target id: _atom_type_scat.cromer_mann_coeffs 221s Found explicit loop category alias: t for atom_type_scat 221s Target id: _exptl_crystal_face.hkl 221s Found explicit loop category alias: f for exptl_crystal_face 221s Target id: _refln.d_spacing 221s Target id: _space_group_symop.t 221s Target id: _refln.sin_theta_over_lambda 221s Found explicit loop category alias: r for refln 221s Target id: _atom_sites_cartn_transform.mat_22 221s Target id: _display_colour.rgb 221s Found explicit loop category alias: c for display_colour 221s Target id: _atom_site.site_symmetry_multiplicity 221s Found explicit loop category alias: a for atom_site 221s Target id: _atom_site_aniso.matrix_b 221s Found explicit loop category alias: a for atom_site_aniso 221s Target id: _atom_site.fract_xyz 221s Found explicit loop category alias: a for atom_site 221s Target id: _cell.reciprocal_orthogonal_matrix 221s Target id: _geom_bond.distance 221s Found explicit loop category alias: b for geom_bond 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s Target id: _cell.reciprocal_vector_c 221s Found explicit loop category alias: c for cell 221s Target id: _refln.b_calc 221s Target id: _space_group_symop.seitz_matrix 221s Target id: _refln.a_meas 221s Target id: _atom_site_aniso.matrix_u 221s Found explicit loop category alias: a for atom_site_aniso 221s Target id: _atom_sites_fract_transform.vector 221s Found explicit loop category alias: t for atom_sites_fract_transform 221s Target id: _refine_diff.density_min 221s Target id: _atom_site_aniso.type_symbol 221s Target id: _atom_sites_cartn_transform.matrix 221s Target id: _diffrn_reflns.limit_min 221s Found explicit loop category alias: t for diffrn_reflns 221s Target id: _geom_hbond.distance_dh 221s Found explicit loop category alias: g for geom_hbond 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s Target id: geom_torsion 221s Syntax error at position 1410, line 39351 token =, value = 221s Surrounding text: .atom_site_label_1 = m1.label 221s .atom_site_label_2 *= m2.label 221s .atom_site_label_3 = m3.label 221s 221s Syntax error in method for geom_torsion; leaving as is 221s ("", 'SyntaxError()') 221s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 221s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 221s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 221s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 221s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 221s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 221s tok = call_errorfunc(self.errorfunc, errtoken, self) 221s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 221s r = errorfunc(token) 221s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 221s raise SyntaxError 221s None 221s Target id: _exptl_crystal.f_000 221s Target id: _geom_hbond.angle_dha 221s Found explicit loop category alias: a for geom_hbond 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s Target id: _model_site.radius_bond 221s Found explicit loop category alias: m for model_site 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_type 221s Target id: _reflns.limit_max 221s Found explicit loop category alias: t for reflns 221s Target id: _atom_site.tensor_beta 221s Found explicit loop category alias: a for atom_site 221s Target id: _cell.reciprocal_angle_beta 221s Found explicit loop category alias: c for cell 221s Target id: _refln.f_calc 221s Target id: _reflns.limit_min 221s Found explicit loop category alias: t for reflns 221s Target id: _exptl_crystal.density_diffrn 221s Target id: _refln.f_squared_meas 221s Target id: _atom_type_scat.hi_ang_fox_coeffs 221s Found explicit loop category alias: t for atom_type_scat 221s Target id: _geom_hbond.distance_da 221s Found explicit loop category alias: g for geom_hbond 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s Target id: model_site 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_type 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_type 221s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 221s atomlist = list() 221s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 221s print('names in cat = %s' % repr(__pyallitems)) 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('names in cat -> %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_atom_site.label'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range1 = range(len(ciffile[__pycitems[0]])) 221s for __pi1 in __loop_range1: 221s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 221s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 221s 221s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 221s 221s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 221s 221s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 221s 221s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 221s 221s 221s molelist = list() 221s dmin = ciffile['_geom.bond_distance_min'] 221s m = 0 221s n = 0 221s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 221s if m1!=0: 221s continue 221s 221s m = drel_runtime.aug_add(m,1) 221s 221s n = drel_runtime.aug_add(n,1) 221s 221s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 221s 221s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 221s 221s while True: 221s connect = "no" 221s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 221s if m2!=m: 221s continue 221s 221s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 221s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 221s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 221s print('names in cat = %s' % repr(__pyallitems)) 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('names in cat -> %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_space_group_symop.id'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range2 = range(len(ciffile[__pycitems[0]])) 221s for ns in __loop_range2: 221s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 221s bxyz,tran = Closest( axyz,a2,ciffile) 221s 221s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 221s 221s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 221s 221s if d>dmin and d %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_model_site.label'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range1 = range(len(ciffile[__pycitems[0]])) 221s for i in __loop_range1: 221s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 221s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 221s print('names in cat = %s' % repr(__pyallitems)) 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('names in cat -> %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_model_site.label'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range2 = range(len(ciffile[__pycitems[0]])) 221s for j in __loop_range2: 221s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 221s continue 221s 221s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 221s 221s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 221s continue 221s 221s 221s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 221s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 221s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 221s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 221s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 221s 221s 221s 221s 221s 221s 221s Target id: _space_group_symop.rt 221s Target id: _atom_type_scat.dispersion_imag 221s Found explicit loop category alias: q for atom_type_scat 221s Target id: _model_site.adp_matrix_beta 221s Found explicit loop category alias: m for model_site 221s Set sub_subject to atom_site 221s Set sub_subject to space_group_symop 221s Target id: _cell.vector_a 221s Target id: _cell.convert_uiso_to_uij 221s Found explicit loop category alias: c for cell 221s Target id: _refln.hkl 221s Found explicit loop category alias: r for refln 221s Target id: _refln.form_factor_table 221s Found explicit loop category alias: r for refln 221s Target id: _atom_type_scat.dispersion_real 221s Found explicit loop category alias: q for atom_type_scat 221s Target id: _refine_diff.density_rms 221s Target id: _cell.reciprocal_length_a 221s Target id: _atom_sites_cartn_transform.mat_13 221s Target id: _atom_type.number_in_cell 221s Found explicit loop category alias: t for atom_type 221s Target id: _atom_type.radius_contact 221s Target id: _atom_site.type_symbol 221s Target id: _refln.f_squared_calc 221s Target id: _cell.vector_b 221s Target id: _geom_angle.value 221s Found explicit loop category alias: a for geom_angle 221s Found category used as item tag: subscribing 221s Set sub_subject to atom_site 221s Target id: _diffrn_standard_refln.hkl 221s Found explicit loop category alias: d for diffrn_standard_refln 221s Target id: _cell.metric_tensor 221s Found explicit loop category alias: c for cell 221s Target id: _refln.f_meas 221s Target id: _refine_ls.r_factor_all 221s Target id: _model_site.adp_eigen_system 221s Target id: _refln.intensity_calc 221s Target id: _cell.reciprocal_angle_alpha 221s Found explicit loop category alias: c for cell 221s Target id: _atom_sites_cartn_transform.mat_23 221s Target id: _exptl_crystal.colour 221s Target id: atom_type 221s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 221s typelist = list() 221s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 221s print('names in cat = %s' % repr(__pyallitems)) 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('names in cat -> %s' % repr(__pycitems)) 221s if len(__pycitems)==0: 221s __pydummy = ciffile['_atom_site.label'] 221s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 221s print('After category creation, names in cat ->' + repr(__pycitems)) 221s 221s __loop_range1 = range(len(ciffile[__pycitems[0]])) 221s for __pi1 in __loop_range1: 221s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 221s if type not in typelist: 221s typelist = drel_runtime.aug_append(typelist,type) 221s 221s 221s 221s for type in copy(typelist): 221s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 221s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 221s 221s 221s 221s Target id: _diffrn_reflns.limit_max 221s Found explicit loop category alias: t for diffrn_reflns 221s Target id: _atom_sites_fract_transform.matrix 221s Found explicit loop category alias: a for atom_sites_fract_transform 221s Target id: _refln.b_meas 221s Target id: _space_group.crystal_system 221s 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 }'] 221s 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 }"] 221s 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 }'] 221s 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 }'] 221s 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 }"] 221s 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 }"] 221s 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 }"] 221s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 221s def Closest (v,w,ciffile): 221s d = numpy.subtract(v,w) 221s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 221s 221s Closest = list( [drel_runtime.drel_add(v,t),t]) 221s 221s 221s return Closest 221s 221s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 221s def AtomType (s,ciffile): 221s m = len( s) 221s n = 1 221s 221s if m>1 and s[1] not in '0123456789': 221s n = 2 221s 221s 221s if m>2 and s[2] in '+-': 221s n = 3 221s 221s 221s if m>3 and s[3] in '+-': 221s n = 4 221s 221s 221s AtomType = s[0:n] 221s 221s 221s return AtomType 221s 221s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 221s def SeitzFromJones (j,ciffile): 221s joneschrs = "123456xyz/,+- " 221s 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') 221s 221s axis = 0 221s 221s sign = 1 221s 221s inum = 0 221s 221s for i in range(0,numpy.subtract(len( j),1)+1,1): 221s c = j[i] 221s if c not in joneschrs: 221s print( 'illegal char in symmetry xyz') 221s 221s 221s if c==' ': 221s continue 221s 221s 221s if c==',': 221s axis = drel_runtime.aug_add(axis,1) 221s inum = 0 221s 221s sign = 1 221s 221s 221s elif c=='+': 221s sign = drel_runtime.drel_dot(+1,1) 221s 221s elif c=='-': 221s sign = drel_runtime.drel_dot(-1,1) 221s 221s elif c=='x': 221s s[axis,0] = sign 221s 221s elif c=='y': 221s s[axis,1] = sign 221s 221s elif c=='z': 221s s[axis,2] = sign 221s 221s else: 221s if inum==0: 221s m = int( c) 221s 221s if inum==1 and c!='/': 221s print( 'illegal num in symmetry xyz') 221s 221s 221s if inum==2: 221s n = int( c) 221s if n==5: 221s print( 'illegal translation in symmetry xyz') 221s 221s 221s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 221s 221s sign = 1 221s 221s 221s 221s inum = drel_runtime.aug_add(inum,1) 221s 221s 221s 221s 221s 221s SeitzFromJones = s 221s 221s 221s return SeitzFromJones 221s 221s Set sub_subject to space_group_symop 221s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 221s def SymEquiv (c,x,ciffile): 221s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 221s 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)) 221s 221s 221s return SymEquiv 221s 221s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 221s def Symop (n,t,ciffile): 221s d = drel_runtime.drel_add(t,5) 221s 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])) 221s 221s 221s return Symop 221s 221s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 221s def SymLat (s,ciffile): 221s if s[0]==' ': 221s v = StarList([5,5,5]) 221s 221s else: 221s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 221s 221s SymLat = numpy.subtract(v,5) 221s 221s 221s return SymLat 221s 221s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 221s def SymKey (s,ciffile): 221s if s=='.': 221s n = 1 221s 221s else: 221s n = int( s[0]) 221s 221s SymKey = n 221s 221s 221s return SymKey 221s 221s All recursive calls will set allow_defaults to False 221s Recursion watch: call stack: ['_refln.F_calc'] 221s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 221s Executing function for _refln.f_calc: 221s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 221s Aliases for _refln.f_complex: [] 221s Executing function for _refln.f_complex: 221s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 221s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 221s Executing function for _refln.hkl: 221s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 221s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 221s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 221s Function passed variables 0 0 3 221s Function passed variables 0 1 1 221s Function passed variables 1 1 1 221s Adding _refln.hkl, found pre-existing names: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas'] 221s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 221s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 221s 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']} 221s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 221s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 221s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 221s Executing function for _refln.form_factor_table: 221s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 221s 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'])] 221s Executing function for _refln.sin_theta_over_lambda: 221s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 221s Function passed variables array([0, 0, 3]) 221s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 221s Aliases for _cell.reciprocal_metric_tensor: [] 221s Executing function for _cell.reciprocal_metric_tensor: 221s 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'] 221s Aliases for _cell.reciprocal_vector_a: [] 221s Executing function for _cell.reciprocal_vector_a: 221s 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'] 221s Aliases for _cell.vector_b: [] 221s Executing function for _cell.vector_b: 221s 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'] 221s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 221s Executing function for _cell.orthogonal_matrix: 221s _cell.length_a: is_value False provide_value True value '11.520(12)' 221s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 221s Multiply 11.52 and 0.9998942911478927 221s 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'] 221s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 221s Executing function for _cell.reciprocal_angle_gamma: 221s _cell.angle_alpha: is_value False provide_value True value '90.00000' 221s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 221s Multiply 6.123233995736766e-17 and -0.014539825647274367 221s _cell.angle_gamma: is_value False provide_value True value '90.00000' 221s _cell.angle_alpha: is_value False provide_value True value '90.00000' 221s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 221s Multiply 1.0 and 0.9998942911478927 221s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 221s Multiply 11.518782234023725 and 1.0 221s _cell.length_a: is_value False provide_value True value '11.520(12)' 221s Multiply -1 and 11.52 221s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 221s Multiply -11.52 and 0.9998942911478927 221s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 221s Multiply -11.518782234023725 and -1.6081226496766364e-16 221s _cell.length_b: is_value False provide_value True value '11.210(11)' 221s _cell.angle_alpha: is_value False provide_value True value '90.00000' 221s Multiply 11.21 and 1.0 221s _cell.length_a: is_value False provide_value True value '11.520(12)' 221s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 221s Multiply 11.52 and -0.014539825647274367 221s _cell.length_b: is_value False provide_value True value '11.210(11)' 221s _cell.angle_alpha: is_value False provide_value True value '90.00000' 221s Multiply 11.21 and 6.123233995736766e-17 221s _cell.length_c: is_value False provide_value True value '4.920(5)' 221s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 221s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 221s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 221s 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'] 221s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 221s Executing function for _cell.vector_c: 221s _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]] 221s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 221s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 221s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 221s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 221s _cell.volume: is_value False provide_value True value '635.3' 221s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 221s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 221s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 221s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 221s 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'] 221s Aliases for _cell.reciprocal_vector_b: [] 221s Executing function for _cell.reciprocal_vector_b: 221s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 221s 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'] 221s Aliases for _cell.vector_a: [] 221s Executing function for _cell.vector_a: 221s _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]] 221s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 221s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 221s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 221s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 221s _cell.volume: is_value False provide_value True value '635.3' 221s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 221s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 221s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 221s 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'] 221s Aliases for _cell.reciprocal_vector_c: [] 221s Executing function for _cell.reciprocal_vector_c: 221s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 221s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 221s _cell.volume: is_value False provide_value True value '635.3' 221s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 221s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 221s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 221s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 221s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 221s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 221s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 221s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 221s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 221s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 221s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 221s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 221s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 221s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 221s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 221s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 221s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 221s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 221s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 221s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 221s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 221s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 221s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 221s Function passed variables array([0, 1, 1]) 221s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 221s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 221s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 221s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 221s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 221s Function passed variables array([1, 1, 1]) 221s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 221s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 221s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 221s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 221s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 221s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.hkl', '_refln.f_meas'] 221s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 221s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 221s 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']} 221s Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 221s Function passed variables 0.3049091767668818 221s names in cat = {'_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.length_neutron', '_atom_type.electron_count', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.versus_stol_list', '_atom_type.element_symbol', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_source', '_atom_type.display_colour', '_atom_type.description', '_atom_type.atomic_number', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.source', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.oxidation_number', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol'} 221s names in cat -> ['_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.symbol'] 221s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 221s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 221s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 221s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 221s Derivation of _diffrn_radiation.probe failed, None returned 221s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 221s Derivation of _refln.form_factor_table failed, None returned 221s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 221s Derivation of _refln.f_complex failed, None returned 221s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 221s All recursive calls will set allow_defaults to True 221s Recursion watch: call stack: ['_refln.F_calc'] 221s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 221s Executing function for _refln.f_calc: 221s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 221s Aliases for _refln.f_complex: [] 221s Executing function for _refln.f_complex: 221s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 221s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 221s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 221s Executing function for _refln.form_factor_table: 221s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 221s Function passed variables 0.3049091767668818 221s names in cat = {'_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.length_neutron', '_atom_type.electron_count', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.versus_stol_list', '_atom_type.element_symbol', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_source', '_atom_type.display_colour', '_atom_type.description', '_atom_type.atomic_number', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.source', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.oxidation_number', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol'} 221s names in cat -> ['_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.symbol'] 221s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 221s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 221s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 221s Set _diffrn_radiation.probe to derived value 'x-ray' 221s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 221s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 221s Executing function for _atom_type_scat.cromer_mann_coeffs: 221s 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'] 221s Aliases for _atom_type_scat.cromer_mann_c: [] 221s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 221s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 221s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol'] 221s _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'] 221s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 221s 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']} 221s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 221s 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'] 221s Aliases for _atom_type_scat.cromer_mann_a1: [] 221s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 221s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 221s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 221s _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'] 221s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 221s 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']} 221s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 221s 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'] 221s Aliases for _atom_type_scat.cromer_mann_b1: [] 221s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 221s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 221s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 221s _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'] 221s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 221s 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']} 221s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 221s 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'] 221s Aliases for _atom_type_scat.cromer_mann_a2: [] 221s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 221s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 221s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 221s _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'] 221s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 221s 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']} 221s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 221s 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'] 221s Aliases for _atom_type_scat.cromer_mann_b2: [] 221s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 221s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 221s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 221s _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'] 221s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 221s 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']} 221s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 221s 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'] 221s Aliases for _atom_type_scat.cromer_mann_a3: [] 221s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 221s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 221s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 221s _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'] 221s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 221s 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']} 221s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 221s 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'] 221s Aliases for _atom_type_scat.cromer_mann_b3: [] 221s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 221s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 221s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 221s _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'] 221s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 221s 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']} 221s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 221s 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'] 221s Aliases for _atom_type_scat.cromer_mann_a4: [] 221s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 221s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 221s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 221s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 221s Turning [0.3239, 0.5687, 3.14236] into string 221s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 221s 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']} 221s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 221s 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'] 221s Aliases for _atom_type_scat.cromer_mann_b4: [] 221s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 221s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 221s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 221s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 221s Turning [0.3239, 0.5687, 3.14236] into string 221s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 221s 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']} 221s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 221s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 221s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 221s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 221s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 221s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 221s Turning [0.3239, 0.5687, 3.14236] into string 221s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 221s 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']} 221s 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]] 221s Multiply -1 and 13.2771 221s Multiply -13.2771 and 0.3049091767668818 221s Multiply -4.048309630851566 and 0.3049091767668818 221s Multiply 3.0485 and 0.2910189898159272 221s Multiply -1 and 5.7011 221s Multiply -5.7011 and 0.3049091767668818 221s Multiply -1.7383177076656697 and 0.3049091767668818 221s Multiply 2.2868 and 0.5885878879015392 221s Multiply -1 and 0.3239 221s Multiply -0.3239 and 0.3049091767668818 221s Multiply -0.09876008235479301 and 0.3049091767668818 221s Multiply 1.5463 and 0.9703360197013864 221s Multiply -1 and 32.9089 221s Multiply -32.9089 and 0.3049091767668818 221s Multiply -10.034225607303636 and 0.3049091767668818 221s Multiply 0.867 and 0.04690985632547547 221s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 221s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 221s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 221s Multiply -1 and 20.8439 221s Multiply -20.8439 and 0.3049091767668818 221s Multiply -6.355496389611208 and 0.3049091767668818 221s Multiply 2.31 and 0.14401336487207397 221s Multiply -1 and 10.2075 221s Multiply -10.2075 and 0.3049091767668818 221s Multiply -3.1123604218479457 and 0.3049091767668818 221s Multiply 1.02 and 0.3871328922666994 221s Multiply -1 and 0.5687 221s Multiply -0.5687 and 0.3049091767668818 221s Multiply -0.17340184882732568 and 0.3049091767668818 221s Multiply 1.5886 and 0.9485015883890924 221s Multiply -1 and 51.6512 221s Multiply -51.6512 and 0.3049091767668818 221s Multiply -15.748924871021565 and 0.3049091767668818 221s Multiply 0.865 and 0.008213372031351644 221s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 221s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 221s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 221s Multiply -1 and 10.5109 221s Multiply -10.5109 and 0.3049091767668818 221s Multiply -3.204869866079018 and 0.3049091767668818 221s Multiply 0.493002 and 0.3763656132000126 221s Multiply -1 and 26.1257 221s Multiply -26.1257 and 0.3049091767668818 221s Multiply -7.965965679458523 and 0.3049091767668818 221s Multiply 0.322912 and 0.08813407561264751 221s Multiply -1 and 3.14236 221s Multiply -3.14236 and 0.3049091767668818 221s Multiply -0.9581344007051786 and 0.3049091767668818 221s Multiply 0.140191 and 0.746661030437359 221s Multiply -1 and 57.7997 221s Multiply -57.7997 and 0.3049091767668818 221s Multiply -17.62365894437274 and 0.3049091767668818 221s Multiply 0.04081 and 0.004637335421289799 221s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 221s Function passed variables 0.11099266814183356 221s names in cat = {'_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.length_neutron', '_atom_type.electron_count', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.versus_stol_list', '_atom_type.element_symbol', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_source', '_atom_type.display_colour', '_atom_type.description', '_atom_type.atomic_number', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.source', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.oxidation_number', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol'} 221s names in cat -> ['_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol'] 221s _atom_type_scat.Cromer_Mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 221s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 221s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 221s Multiply -1 and 13.2771 221s Multiply -13.2771 and 0.11099266814183356 221s Multiply -1.4736607541859386 and 0.11099266814183356 221s Multiply 3.0485 and 0.8491108472655889 221s Multiply -1 and 5.7011 221s Multiply -5.7011 and 0.11099266814183356 221s Multiply -0.6327803003434074 and 0.11099266814183356 221s Multiply 2.2868 and 0.9321756896230838 221s Multiply -1 and 0.3239 221s Multiply -0.3239 and 0.11099266814183356 221s Multiply -0.035950525211139894 and 0.11099266814183356 221s Multiply 1.5463 and 0.9960177057338953 221s Multiply -1 and 32.9089 221s Multiply -32.9089 and 0.11099266814183356 221s Multiply -3.652646616612787 and 0.11099266814183356 221s Multiply 0.867 and 0.6666987436723895 221s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 221s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 221s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 221s Multiply -1 and 20.8439 221s Multiply -20.8439 and 0.11099266814183356 221s Multiply -2.3135200754815646 and 0.11099266814183356 221s Multiply 2.31 and 0.7735354603668174 221s Multiply -1 and 10.2075 221s Multiply -10.2075 and 0.11099266814183356 221s Multiply -1.132957660057766 and 0.11099266814183356 221s Multiply 1.02 and 0.8818352837078964 221s Multiply -1 and 0.5687 221s Multiply -0.5687 and 0.11099266814183356 221s Multiply -0.06312153037226075 and 0.11099266814183356 221s Multiply 1.5886 and 0.9930184579202513 221s Multiply -1 and 51.6512 221s Multiply -51.6512 and 0.11099266814183356 221s Multiply -5.732904500727474 and 0.11099266814183356 221s Multiply 0.865 and 0.5292415332474728 221s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 221s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 221s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 221s Multiply -1 and 10.5109 221s Multiply -10.5109 and 0.11099266814183356 221s Multiply -1.1666328355719984 and 0.11099266814183356 221s Multiply 0.493002 and 0.8785454022227172 221s Multiply -1 and 26.1257 221s Multiply -26.1257 and 0.11099266814183356 221s Multiply -2.899761150073101 and 0.11099266814183356 221s Multiply 0.322912 and 0.7248052890535748 221s Multiply -1 and 3.14236 221s Multiply -3.14236 and 0.11099266814183356 221s Multiply -0.3487789206621721 and 0.11099266814183356 221s Multiply 0.140191 and 0.9620278265607721 221s Multiply -1 and 57.7997 221s Multiply -57.7997 and 0.11099266814183356 221s Multiply -6.415342920797538 and 0.11099266814183356 221s Multiply 0.04081 and 0.49063440175116685 221s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 221s Function passed variables 0.11971570659257973 221s names in cat = {'_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.length_neutron', '_atom_type.electron_count', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.versus_stol_list', '_atom_type.element_symbol', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_source', '_atom_type.display_colour', '_atom_type.description', '_atom_type.atomic_number', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.source', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.oxidation_number', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol'} 221s names in cat -> ['_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol'] 221s _atom_type_scat.Cromer_Mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 221s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 221s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 221s Multiply -1 and 13.2771 221s Multiply -13.2771 and 0.11971570659257973 221s Multiply -1.5894774080003404 and 0.11971570659257973 221s Multiply 3.0485 and 0.8267231443789187 221s Multiply -1 and 5.7011 221s Multiply -5.7011 and 0.11971570659257973 221s Multiply -0.6825112148549564 and 0.11971570659257973 221s Multiply 2.2868 and 0.9215416430914565 221s Multiply -1 and 0.3239 221s Multiply -0.3239 and 0.11971570659257973 221s Multiply -0.038775917365336574 and 0.11971570659257973 221s Multiply 1.5463 and 0.9953686714839597 221s Multiply -1 and 32.9089 221s Multiply -32.9089 and 0.11971570659257973 221s Multiply -3.9397122166845473 and 0.11971570659257973 221s Multiply 0.867 and 0.6239747152965283 221s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 221s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 221s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 221s Multiply -1 and 20.8439 221s Multiply -20.8439 and 0.11971570659257973 221s Multiply -2.495342216645073 and 0.11971570659257973 221s Multiply 2.31 and 0.7417584286682923 221s Multiply -1 and 10.2075 221s Multiply -10.2075 and 0.11971570659257973 221s Multiply -1.2219980750437576 and 0.11971570659257973 221s Multiply 1.02 and 0.8639050923674326 221s Multiply -1 and 0.5687 221s Multiply -0.5687 and 0.11971570659257973 221s Multiply -0.06808232233920009 and 0.11971570659257973 221s Multiply 1.5886 and 0.9918826021322389 221s Multiply -1 and 51.6512 221s Multiply -51.6512 and 0.11971570659257973 221s Multiply -6.183459904354654 and 0.11971570659257973 221s Multiply 0.865 and 0.4769911834315143 221s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 221s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 221s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 221s Multiply -1 and 10.5109 221s Multiply -10.5109 and 0.11971570659257973 221s Multiply -1.258319820423946 and 0.11971570659257973 221s Multiply 0.493002 and 0.8601567435315477 221s Multiply -1 and 26.1257 221s Multiply -26.1257 and 0.11971570659257973 221s Multiply -3.12765663572576 and 0.11971570659257973 221s Multiply 0.322912 and 0.6876814038335245 221s Multiply -1 and 3.14236 221s Multiply -3.14236 and 0.11971570659257973 221s Multiply -0.3761898477682588 and 0.11971570659257973 221s Multiply 0.140191 and 0.9559632257698577 221s Multiply -1 and 57.7997 221s Multiply -57.7997 and 0.11971570659257973 221s Multiply -6.919531926339131 and 0.11971570659257973 221s Multiply 0.04081 and 0.43675772011205416 221s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 221s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.f_meas'] 221s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 221s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 221s 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']} 221s Set _refln.form_factor_table to derived value [{'o': np.float64(4.025055605205535), 'c': np.float64(2.4570406130885556), 'h': np.float64(0.3219109568396505)}, {'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)}] 221s Function passed variables array([0, 0, 3]) {'o': np.float64(4.025055605205535), 'c': np.float64(2.4570406130885556), 'h': np.float64(0.3219109568396505)} 221s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_flag', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site.disorder_assembly', '_atom_site.type_symbol', '_atom_site.description', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y'} 221s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.adp_type'] 221s _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)'] 221s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 221s 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'])] 221s Executing function for _atom_site.site_symmetry_multiplicity: 221s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 221s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 221s Executing function for _atom_site.fract_xyz: 221s _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)'] 221s _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)'] 221s _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)'] 221s Function passed variables 0.5505 0.6374 0.1605 221s Function passed variables 0.4009 0.5162 0.229 221s Function passed variables 0.2501 0.5707 0.6014 221s Function passed variables 0.417 0.693 0.4954 221s Function passed variables 0.3145 0.6704 0.6425 221s Function passed variables 0.2789 0.7488 0.8378 221s Function passed variables 0.3417 0.8529 0.8859 221s Function passed variables 0.4445 0.8778 0.7425 221s Function passed variables 0.4797 0.7975 0.5487 221s Function passed variables 0.4549 0.6092 0.2873 221s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] 221s _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'] 221s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 221s 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']} 221s 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]] 221s Function passed variables [0.5505, 0.6374, 0.1605] 221s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 221s names in cat -> ['_space_group_symop.operation_xyz'] 221s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 221s 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'] 221s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 221s Aliases for _space_group_symop.r: [] 221s Executing function for _space_group_symop.r: 221s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 221s Aliases for _space_group_symop.seitz_matrix: [] 221s Executing function for _space_group_symop.seitz_matrix: 221s 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'] 221s 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'] 221s Function passed variables '+x,+y,+z' 221s Multiply 1 and 1 221s Multiply 1 and 1 221s Multiply 1 and 1 221s Function passed variables '1/2-x,1/2+y,-z' 221s Multiply 1 and 1 221s Multiply -1 and 1 221s Multiply 1 and 1 221s Multiply 1 and 1 221s Multiply -1 and 1 221s Function passed variables '-x,-y,-z' 221s Multiply -1 and 1 221s Multiply -1 and 1 221s Multiply -1 and 1 221s Function passed variables '1/2+x,1/2-y,+z' 221s Multiply 1 and 1 221s Multiply 1 and 1 221s Multiply 1 and 1 221s Multiply -1 and 1 221s Multiply 1 and 1 221s Adding _space_group_symop.seitz_matrix, found pre-existing names: [] 221s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 221s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 221s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 221s 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']} 221s 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]]] 221s 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]] 221s 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]] 221s 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]] 221s 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]] 221s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix'] 221s _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]]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s 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']} 221s 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]]] 221s 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] 221s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 221s Aliases for _space_group_symop.t: [] 221s Executing function for _space_group_symop.t: 221s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 221s Function passed variables array([[1., 0., 0., 0.], 221s [0., 1., 0., 0.], 221s [0., 0., 1., 0.], 221s [0., 0., 0., 1.]]) 221s Function passed variables array([[-1. , 0. , 0. , 0.5], 221s [ 0. , 1. , 0. , 0.5], 221s [ 0. , 0. , -1. , 0. ], 221s [ 0. , 0. , 0. , 1. ]]) 221s Function passed variables array([[-1., 0., 0., 0.], 221s [ 0., -1., 0., 0.], 221s [ 0., 0., -1., 0.], 221s [ 0., 0., 0., 1.]]) 221s Function passed variables array([[ 1. , 0. , 0. , 0.5], 221s [ 0. , -1. , 0. , 0.5], 221s [ 0. , 0. , 1. , 0. ], 221s [ 0. , 0. , 0. , 1. ]]) 221s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix'] 221s _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]]] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s 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']} 221s 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]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[-1., 0., 0.], 221s [ 0., 1., 0.], 221s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[-1., 0., 0.], 221s [ 0., -1., 0.], 221s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[ 1., 0., 0.], 221s [ 0., -1., 0.], 221s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 221s Aliases for _space_group.multiplicity: [] 221s Executing function for _space_group.multiplicity: 221s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 221s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 221s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s Set _space_group.multiplicity to derived value 4 221s Function passed variables [0.4009, 0.5162, 0.229] 221s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 221s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 221s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[1., 0., 0.], 221s [0., 1., 0.], 221s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[-1., 0., 0.], 221s [ 0., 1., 0.], 221s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[-1., 0., 0.], 221s [ 0., -1., 0.], 221s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[ 1., 0., 0.], 221s [ 0., -1., 0.], 221s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group.multiplicity: is_value True provide_value True value 4 221s Function passed variables [0.2501, 0.5707, 0.6014] 221s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 221s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 221s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[1., 0., 0.], 221s [0., 1., 0.], 221s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[-1., 0., 0.], 221s [ 0., 1., 0.], 221s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[-1., 0., 0.], 221s [ 0., -1., 0.], 221s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[ 1., 0., 0.], 221s [ 0., -1., 0.], 221s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group.multiplicity: is_value True provide_value True value 4 221s Function passed variables [0.417, 0.693, 0.4954] 221s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 221s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 221s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[1., 0., 0.], 221s [0., 1., 0.], 221s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[-1., 0., 0.], 221s [ 0., 1., 0.], 221s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[-1., 0., 0.], 221s [ 0., -1., 0.], 221s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[ 1., 0., 0.], 221s [ 0., -1., 0.], 221s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group.multiplicity: is_value True provide_value True value 4 221s Function passed variables [0.3145, 0.6704, 0.6425] 221s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 221s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 221s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[1., 0., 0.], 221s [0., 1., 0.], 221s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[-1., 0., 0.], 221s [ 0., 1., 0.], 221s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[-1., 0., 0.], 221s [ 0., -1., 0.], 221s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[ 1., 0., 0.], 221s [ 0., -1., 0.], 221s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group.multiplicity: is_value True provide_value True value 4 221s Function passed variables [0.2789, 0.7488, 0.8378] 221s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 221s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 221s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[1., 0., 0.], 221s [0., 1., 0.], 221s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[-1., 0., 0.], 221s [ 0., 1., 0.], 221s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[-1., 0., 0.], 221s [ 0., -1., 0.], 221s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[ 1., 0., 0.], 221s [ 0., -1., 0.], 221s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group.multiplicity: is_value True provide_value True value 4 221s Function passed variables [0.3417, 0.8529, 0.8859] 221s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 221s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 221s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[1., 0., 0.], 221s [0., 1., 0.], 221s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[-1., 0., 0.], 221s [ 0., 1., 0.], 221s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[-1., 0., 0.], 221s [ 0., -1., 0.], 221s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[ 1., 0., 0.], 221s [ 0., -1., 0.], 221s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group.multiplicity: is_value True provide_value True value 4 221s Function passed variables [0.4445, 0.8778, 0.7425] 221s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 221s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 221s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[1., 0., 0.], 221s [0., 1., 0.], 221s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[-1., 0., 0.], 221s [ 0., 1., 0.], 221s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[-1., 0., 0.], 221s [ 0., -1., 0.], 221s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[ 1., 0., 0.], 221s [ 0., -1., 0.], 221s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group.multiplicity: is_value True provide_value True value 4 221s Function passed variables [0.4797, 0.7975, 0.5487] 221s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 221s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 221s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[1., 0., 0.], 221s [0., 1., 0.], 221s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[-1., 0., 0.], 221s [ 0., 1., 0.], 221s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[-1., 0., 0.], 221s [ 0., -1., 0.], 221s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[ 1., 0., 0.], 221s [ 0., -1., 0.], 221s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group.multiplicity: is_value True provide_value True value 4 221s Function passed variables [0.4549, 0.6092, 0.2873] 221s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 221s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 221s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[1., 0., 0.], 221s [0., 1., 0.], 221s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[-1., 0., 0.], 221s [ 0., 1., 0.], 221s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[-1., 0., 0.], 221s [ 0., -1., 0.], 221s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 221s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 221s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 221s Multiply array([[ 1., 0., 0.], 221s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s _space_group.multiplicity: is_value True provide_value True value 4 222s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] 222s _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'] 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s 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']} 222s 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] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 222s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 222s Executing function for _atom_site.type_symbol: 222s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s Function passed variables 'o1' 222s Function passed variables 'o2' 222s Function passed variables 'o3' 222s Function passed variables 'c1' 222s Function passed variables 'c2' 222s Function passed variables 'c3' 222s Function passed variables 'c4' 222s Function passed variables 'c5' 222s Function passed variables 'c6' 222s Function passed variables 'c7' 222s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] 222s _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'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s 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']} 222s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s 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]] 222s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 222s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 222s Executing function for _atom_type_scat.dispersion: 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s Function passed variables 0.047 0.032 222s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 222s Aliases for _reflns.apply_dispersion_to_fcalc: [] 222s **Tried pullbacks, obtained for reflns {} 222s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 222s Function passed variables 0.017 0.009 222s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 222s Function passed variables 0.0 0.0 222s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 222s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 222s Turning [0.3239, 0.5687, 3.14236] into string 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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']} 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 222s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 222s Executing function for _atom_site.tensor_beta: 222s _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)'] 222s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 222s Function passed variables 'o1' 'uani' 0.035 None 222s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 222s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 222s _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)'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 222s Aliases for _atom_site_aniso.matrix_u: [] 222s Executing function for _atom_site_aniso.matrix_u: 222s _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)'] 222s _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)'] 222s _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)'] 222s _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)'] 222s _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)'] 222s _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)'] 222s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 222s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 222s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 222s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 222s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 222s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 222s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 222s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 222s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 222s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 222s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.label', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13', '_atom_site_aniso.u_12', '_atom_site_aniso.u_22', '_atom_site_aniso.u_23', '_atom_site_aniso.u_11'] 222s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _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]]] 222s 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']} 222s 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]]] 222s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 222s Aliases for _cell.convert_uij_to_betaij: [] 222s Executing function for _cell.convert_uij_to_betaij: 222s Multiply 1.4142 and 3.141592653589793 222s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 222s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 222s Executing function for _cell.reciprocal_length_a: 222s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 222s Set _cell.reciprocal_length_a to derived value np.float64(0.08681441838501497) 222s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 222s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 222s Executing function for _cell.reciprocal_length_b: 222s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 222s Set _cell.reciprocal_length_b to derived value np.float64(0.08920574309994762) 222s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 222s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 222s Executing function for _cell.reciprocal_length_c: 222s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 222s Set _cell.reciprocal_length_c to derived value np.float64(0.20327278451125455) 222s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 222s [0. , 0.08920574, 0. ], 222s [0. , 0. , 0.20327278]]) 222s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 222s [0. , 0.39632687, 0. ], 222s [0. , 0. , 0.90310853]]) 222s Multiply matrix([[0.3857026 , 0. , 0. ], 222s [0. , 0.39632687, 0. ], 222s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 222s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 222s [-0.00317061, 0.01307879, -0.00277429], 222s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 222s [0. , 0.39632687, 0. ], 222s [0. , 0. , 0.90310853]]) 222s Function passed variables 'o2' 'uiso' 0.033 None 222s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 222s Aliases for _cell.convert_uiso_to_uij: [] 222s Executing function for _cell.convert_uiso_to_uij: 222s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 222s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 222s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 222s Executing function for _cell.reciprocal_angle_beta: 222s _cell.angle_alpha: is_value False provide_value True value '90.00000' 222s _cell.angle_gamma: is_value False provide_value True value '90.00000' 222s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 222s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 222s _cell.angle_alpha: is_value False provide_value True value '90.00000' 222s _cell.angle_gamma: is_value False provide_value True value '90.00000' 222s Multiply 1.0 and 1.0 222s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 222s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 222s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 222s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 222s Executing function for _cell.reciprocal_angle_alpha: 222s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 222s _cell.angle_gamma: is_value False provide_value True value '90.00000' 222s Multiply -0.014539825647274367 and 6.123233995736766e-17 222s _cell.angle_alpha: is_value False provide_value True value '90.00000' 222s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 222s _cell.angle_gamma: is_value False provide_value True value '90.00000' 222s Multiply 0.9998942911478927 and 1.0 222s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 222s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 222s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 222s 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]] 222s 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]] 222s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 222s Multiply array([[0.3857026 , 0. , 0. ], 222s [0. , 0.39632687, 0. ], 222s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 222s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 222s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 222s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 222s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 222s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 222s [0. , 0.39632687, 0. ], 222s [0. , 0. , 0.90310853]]) 222s Function passed variables 'o3' 'uani' 0.043 None 222s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 222s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 222s _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)'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _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]]] 222s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 222s Multiply array([[0.3857026 , 0. , 0. ], 222s [0. , 0.39632687, 0. ], 222s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 222s [-0.003, 0.033, -0.007], 222s [ 0.018, -0.007, 0.064]]) 222s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 222s [-0.00118898, 0.01307879, -0.00277429], 222s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 222s [0. , 0.39632687, 0. ], 222s [0. , 0. , 0.90310853]]) 222s Function passed variables 'c1' 'uani' 0.029 None 222s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 222s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 222s _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)'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _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]]] 222s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 222s Multiply array([[0.3857026 , 0. , 0. ], 222s [0. , 0.39632687, 0. ], 222s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 222s [ 0. , 0.036, -0.004], 222s [ 0.005, -0.004, 0.023]]) 222s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 222s [ 0. , 0.01426777, -0.00158531], 222s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 222s [0. , 0.39632687, 0. ], 222s [0. , 0. , 0.90310853]]) 222s Function passed variables 'c2' 'uani' 0.031 None 222s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 222s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 222s _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)'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _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]]] 222s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 222s Multiply array([[0.3857026 , 0. , 0. ], 222s [0. , 0.39632687, 0. ], 222s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 222s [ 0.003, 0.032, -0.007], 222s [ 0.003, -0.007, 0.035]]) 222s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 222s [ 0.00118898, 0.01268246, -0.00277429], 222s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 222s [0. , 0.39632687, 0. ], 222s [0. , 0. , 0.90310853]]) 222s Function passed variables 'c3' 'uani' 0.04 None 222s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 222s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 222s _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)'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _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]]] 222s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 222s Multiply array([[0.3857026 , 0. , 0. ], 222s [0. , 0.39632687, 0. ], 222s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 222s [ 0.011, 0.041, -0.01 ], 222s [ 0.003, -0.01 , 0.035]]) 222s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 222s [ 0.0043596 , 0.0162494 , -0.00396327], 222s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 222s [0. , 0.39632687, 0. ], 222s [0. , 0. , 0.90310853]]) 222s Function passed variables 'c4' 'uani' 0.045 None 222s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 222s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 222s _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)'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _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]]] 222s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 222s Multiply array([[0.3857026 , 0. , 0. ], 222s [0. , 0.39632687, 0. ], 222s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 222s [ 0.014, 0.034, -0.01 ], 222s [-0.006, -0.01 , 0.045]]) 222s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 222s [ 0.00554858, 0.01347511, -0.00396327], 222s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 222s [0. , 0.39632687, 0. ], 222s [0. , 0. , 0.90310853]]) 222s Function passed variables 'c5' 'uani' 0.045 None 222s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 222s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 222s _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)'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _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]]] 222s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 222s Multiply array([[0.3857026 , 0. , 0. ], 222s [0. , 0.39632687, 0. ], 222s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 222s [ 0.011, 0.042, -0.01 ], 222s [-0.002, -0.01 , 0.035]]) 222s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 222s [ 0.0043596 , 0.01664573, -0.00396327], 222s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 222s [0. , 0.39632687, 0. ], 222s [0. , 0. , 0.90310853]]) 222s Function passed variables 'c6' 'uani' 0.038 None 222s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 222s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 222s _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)'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _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]]] 222s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 222s Multiply array([[0.3857026 , 0. , 0. ], 222s [0. , 0.39632687, 0. ], 222s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 222s [ 0.003, 0.026, -0.005], 222s [-0.002, -0.005, 0.044]]) 222s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 222s [ 0.00118898, 0.0103045 , -0.00198163], 222s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 222s [0. , 0.39632687, 0. ], 222s [0. , 0. , 0.90310853]]) 222s Function passed variables 'c7' 'uani' 0.029 None 222s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 222s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 222s _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)'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 222s _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]]] 222s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 222s Multiply array([[0.3857026 , 0. , 0. ], 222s [0. , 0.39632687, 0. ], 222s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 222s [ 0.005, 0.028, -0.002], 222s [ 0.006, -0.002, 0.031]]) 222s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 222s [ 0.00198163, 0.01109715, -0.00079265], 222s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 222s [0. , 0.39632687, 0. ], 222s [0. , 0. , 0.90310853]]) 222s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.type_symbol', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] 222s _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'] 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s 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']} 222s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 222s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 222s Aliases for _space_group_symop.rt: [] 222s Executing function for _space_group_symop.rt: 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Function passed variables array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Function passed variables array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Function passed variables array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Function passed variables array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.seitz_matrix'] 222s _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]]] 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s 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']} 222s 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]]] 222s 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]] 222s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 222s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 222s Multiply 6.283185307179586 and 0.48150000000000004 222s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 222s [-0.00122291, 0.00518347, -0.00250548], 222s [ 0.00592163, -0.00250548, 0.03507102]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 222s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 222s Multiply 6.283185307179586 and -0.48150000000000004 222s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 222s [-0.00122291, 0.00518347, -0.00250548], 222s [ 0.00592163, -0.00250548, 0.03507102]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 222s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 222s Multiply 6.283185307179586 and -0.48150000000000004 222s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 222s [-0.00122291, 0.00518347, -0.00250548], 222s [ 0.00592163, -0.00250548, 0.03507102]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 222s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 222s Multiply 6.283185307179586 and 0.48150000000000004 222s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 222s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 222s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 222s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 222s Multiply 6.283185307179586 and 0.687 222s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 222s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 222s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 222s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 222s Multiply 6.283185307179586 and -0.687 222s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 222s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 222s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 222s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 222s Multiply 6.283185307179586 and -0.687 222s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 222s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 222s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 222s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 222s Multiply 6.283185307179586 and 0.687 222s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 222s [-0.00045859, 0.00518347, -0.00250548], 222s [ 0.00626996, -0.00250548, 0.05219872]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 222s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 222s Multiply 6.283185307179586 and 1.8042000000000002 222s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 222s [-0.00045859, 0.00518347, -0.00250548], 222s [ 0.00626996, -0.00250548, 0.05219872]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 222s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 222s Multiply 6.283185307179586 and -1.8042000000000002 222s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 222s [-0.00045859, 0.00518347, -0.00250548], 222s [ 0.00626996, -0.00250548, 0.05219872]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 222s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 222s Multiply 6.283185307179586 and -1.8042000000000002 222s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 222s [-0.00045859, 0.00518347, -0.00250548], 222s [ 0.00626996, -0.00250548, 0.05219872]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 222s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 222s Multiply 6.283185307179586 and 1.8042000000000002 222s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 222s [ 0. , 0.0056547 , -0.0014317 ], 222s [ 0.00174166, -0.0014317 , 0.01875892]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 222s Multiply 6.283185307179586 and 1.4862 222s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 222s [ 0. , 0.0056547 , -0.0014317 ], 222s [ 0.00174166, -0.0014317 , 0.01875892]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 222s Multiply 6.283185307179586 and -1.4862 222s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 222s [ 0. , 0.0056547 , -0.0014317 ], 222s [ 0.00174166, -0.0014317 , 0.01875892]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 222s Multiply 6.283185307179586 and -1.4862 222s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 222s [ 0. , 0.0056547 , -0.0014317 ], 222s [ 0.00174166, -0.0014317 , 0.01875892]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 222s Multiply 6.283185307179586 and 1.4862 222s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 222s [ 0.00045859, 0.0050264 , -0.00250548], 222s [ 0.00104499, -0.00250548, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 222s Multiply 6.283185307179586 and 1.9274999999999998 222s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 222s [ 0.00045859, 0.0050264 , -0.00250548], 222s [ 0.00104499, -0.00250548, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 222s Multiply 6.283185307179586 and -1.9274999999999998 222s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 222s [ 0.00045859, 0.0050264 , -0.00250548], 222s [ 0.00104499, -0.00250548, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 222s Multiply 6.283185307179586 and -1.9274999999999998 222s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 222s [ 0.00045859, 0.0050264 , -0.00250548], 222s [ 0.00104499, -0.00250548, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 222s Multiply 6.283185307179586 and 1.9274999999999998 222s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 222s [ 0.00168151, 0.00644007, -0.00357926], 222s [ 0.00104499, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 222s Multiply 6.283185307179586 and 2.5134 222s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 222s [ 0.00168151, 0.00644007, -0.00357926], 222s [ 0.00104499, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 222s Multiply 6.283185307179586 and -2.5134 222s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 222s [ 0.00168151, 0.00644007, -0.00357926], 222s [ 0.00104499, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 222s Multiply 6.283185307179586 and -2.5134 222s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 222s [ 0.00168151, 0.00644007, -0.00357926], 222s [ 0.00104499, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 222s Multiply 6.283185307179586 and 2.5134 222s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 222s [ 0.0021401 , 0.00534055, -0.00357926], 222s [-0.00208999, -0.00357926, 0.03670223]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 222s Multiply 6.283185307179586 and 2.6577 222s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 222s [ 0.0021401 , 0.00534055, -0.00357926], 222s [-0.00208999, -0.00357926, 0.03670223]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 222s Multiply 6.283185307179586 and -2.6577 222s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 222s [ 0.0021401 , 0.00534055, -0.00357926], 222s [-0.00208999, -0.00357926, 0.03670223]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 222s Multiply 6.283185307179586 and -2.6577 222s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 222s [ 0.0021401 , 0.00534055, -0.00357926], 222s [-0.00208999, -0.00357926, 0.03670223]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 222s Multiply 6.283185307179586 and 2.6577 222s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 222s [ 0.00168151, 0.00659715, -0.00357926], 222s [-0.00069666, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 222s Multiply 6.283185307179586 and 2.2275 222s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 222s [ 0.00168151, 0.00659715, -0.00357926], 222s [-0.00069666, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 222s Multiply 6.283185307179586 and -2.2275 222s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 222s [ 0.00168151, 0.00659715, -0.00357926], 222s [-0.00069666, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 222s Multiply 6.283185307179586 and -2.2275 222s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 222s [ 0.00168151, 0.00659715, -0.00357926], 222s [-0.00069666, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 222s Multiply 6.283185307179586 and 2.2275 222s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 222s [ 0.00045859, 0.00408395, -0.00178963], 222s [-0.00069666, -0.00178963, 0.03588662]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 222s Multiply 6.283185307179586 and 1.6461 222s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 222s [ 0.00045859, 0.00408395, -0.00178963], 222s [-0.00069666, -0.00178963, 0.03588662]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 222s Multiply 6.283185307179586 and -1.6461 222s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 222s [ 0.00045859, 0.00408395, -0.00178963], 222s [-0.00069666, -0.00178963, 0.03588662]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 222s Multiply 6.283185307179586 and -1.6461 222s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 222s [ 0.00045859, 0.00408395, -0.00178963], 222s [-0.00069666, -0.00178963, 0.03588662]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 222s Multiply 6.283185307179586 and 1.6461 222s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 222s [ 0.00076432, 0.0043981 , -0.00071585], 222s [ 0.00208999, -0.00071585, 0.02528376]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 222s Multiply 6.283185307179586 and 0.8619 222s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 222s [ 0.00076432, 0.0043981 , -0.00071585], 222s [ 0.00208999, -0.00071585, 0.02528376]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 222s Multiply 6.283185307179586 and -0.8619 222s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 222s [ 0.00076432, 0.0043981 , -0.00071585], 222s [ 0.00208999, -0.00071585, 0.02528376]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 222s Multiply 6.283185307179586 and -0.8619 222s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 222s Multiply -1 and array([0, 0, 3]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 222s [ 0.00076432, 0.0043981 , -0.00071585], 222s [ 0.00208999, -0.00071585, 0.02528376]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 222s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 222s Multiply 6.283185307179586 and 0.8619 222s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 222s _space_group.multiplicity: is_value True provide_value True value 4 222s Function passed variables array([0, 1, 1]) {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)} 222s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_flag', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site.disorder_assembly', '_atom_site.type_symbol', '_atom_site.description', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y'} 222s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.tensor_beta'] 222s _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)'] 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 222s [-0.00122291, 0.00518347, -0.00250548], 222s [ 0.00592163, -0.00250548, 0.03507102]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 222s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 222s Multiply 6.283185307179586 and 0.7978999999999999 222s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 222s [-0.00122291, 0.00518347, -0.00250548], 222s [ 0.00592163, -0.00250548, 0.03507102]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 222s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 222s Multiply 6.283185307179586 and 0.9769 222s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 222s [-0.00122291, 0.00518347, -0.00250548], 222s [ 0.00592163, -0.00250548, 0.03507102]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 222s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 222s Multiply 6.283185307179586 and -0.7978999999999999 222s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 222s [-0.00122291, 0.00518347, -0.00250548], 222s [ 0.00592163, -0.00250548, 0.03507102]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 222s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 222s Multiply 6.283185307179586 and 0.023100000000000037 222s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 222s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 222s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 222s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 222s Multiply 6.283185307179586 and 0.7452 222s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 222s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 222s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 222s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 222s Multiply 6.283185307179586 and 0.7872 222s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 222s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 222s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 222s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 222s Multiply 6.283185307179586 and -0.7452 222s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 222s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 222s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 222s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 222s Multiply 6.283185307179586 and 0.21280000000000002 222s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 222s [-0.00045859, 0.00518347, -0.00250548], 222s [ 0.00626996, -0.00250548, 0.05219872]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 222s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100169 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 222s Multiply 6.283185307179586 and 1.1721 222s Multiply np.complex128(27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 222s [-0.00045859, 0.00518347, -0.00250548], 222s [ 0.00626996, -0.00250548, 0.05219872]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 222s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 222s Multiply 6.283185307179586 and 0.46929999999999994 222s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 222s [-0.00045859, 0.00518347, -0.00250548], 222s [ 0.00626996, -0.00250548, 0.05219872]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 222s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100169 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 222s Multiply 6.283185307179586 and -1.1721 222s Multiply np.complex128(27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 222s [-0.00045859, 0.00518347, -0.00250548], 222s [ 0.00626996, -0.00250548, 0.05219872]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 222s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 222s Multiply 6.283185307179586 and 0.5307000000000001 222s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 222s [ 0. , 0.0056547 , -0.0014317 ], 222s [ 0.00174166, -0.0014317 , 0.01875892]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 222s Multiply 6.283185307179586 and 1.1884 222s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 222s [ 0. , 0.0056547 , -0.0014317 ], 222s [ 0.00174166, -0.0014317 , 0.01875892]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 222s Multiply 6.283185307179586 and 0.6976 222s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 222s [ 0. , 0.0056547 , -0.0014317 ], 222s [ 0.00174166, -0.0014317 , 0.01875892]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 222s Multiply 6.283185307179586 and -1.1884 222s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 222s [ 0. , 0.0056547 , -0.0014317 ], 222s [ 0.00174166, -0.0014317 , 0.01875892]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 222s Multiply 6.283185307179586 and 0.30240000000000006 222s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 222s [ 0.00045859, 0.0050264 , -0.00250548], 222s [ 0.00104499, -0.00250548, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 222s Multiply 6.283185307179586 and 1.3129 222s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 222s [ 0.00045859, 0.0050264 , -0.00250548], 222s [ 0.00104499, -0.00250548, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 222s Multiply 6.283185307179586 and 0.5278999999999999 222s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 222s [ 0.00045859, 0.0050264 , -0.00250548], 222s [ 0.00104499, -0.00250548, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 222s Multiply 6.283185307179586 and -1.3129 222s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 222s [ 0.00045859, 0.0050264 , -0.00250548], 222s [ 0.00104499, -0.00250548, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 222s Multiply 6.283185307179586 and 0.47209999999999996 222s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 222s [ 0.00168151, 0.00644007, -0.00357926], 222s [ 0.00104499, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9725558981384091 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 222s Multiply 6.283185307179586 and 1.5866 222s Multiply np.complex128(19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 222s [ 0.00168151, 0.00644007, -0.00357926], 222s [ 0.00104499, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 222s Multiply 6.283185307179586 and 0.41100000000000014 222s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 222s [ 0.00168151, 0.00644007, -0.00357926], 222s [ 0.00104499, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9725558981384091 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 222s Multiply 6.283185307179586 and -1.5866 222s Multiply np.complex128(19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 222s [ 0.00168151, 0.00644007, -0.00357926], 222s [ 0.00104499, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 222s Multiply 6.283185307179586 and 0.589 222s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 222s [ 0.0021401 , 0.00534055, -0.00357926], 222s [-0.00208999, -0.00357926, 0.03670223]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 222s Multiply 6.283185307179586 and 1.7388 222s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 222s [ 0.0021401 , 0.00534055, -0.00357926], 222s [-0.00208999, -0.00357926, 0.03670223]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 222s Multiply 6.283185307179586 and 0.46699999999999997 222s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 222s [ 0.0021401 , 0.00534055, -0.00357926], 222s [-0.00208999, -0.00357926, 0.03670223]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 222s Multiply 6.283185307179586 and -1.7388 222s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 222s [ 0.0021401 , 0.00534055, -0.00357926], 222s [-0.00208999, -0.00357926, 0.03670223]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 222s Multiply 6.283185307179586 and 0.533 222s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 222s [ 0.00168151, 0.00659715, -0.00357926], 222s [-0.00069666, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 222s Multiply 6.283185307179586 and 1.6203 222s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 222s [ 0.00168151, 0.00659715, -0.00357926], 222s [-0.00069666, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 222s Multiply 6.283185307179586 and 0.6353000000000001 222s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 222s [ 0.00168151, 0.00659715, -0.00357926], 222s [-0.00069666, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 222s Multiply 6.283185307179586 and -1.6203 222s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 222s [ 0.00168151, 0.00659715, -0.00357926], 222s [-0.00069666, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 222s Multiply 6.283185307179586 and 0.3647 222s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 222s [ 0.00045859, 0.00408395, -0.00178963], 222s [-0.00069666, -0.00178963, 0.03588662]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 222s Multiply 6.283185307179586 and 1.3462 222s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 222s [ 0.00045859, 0.00408395, -0.00178963], 222s [-0.00069666, -0.00178963, 0.03588662]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 222s Multiply 6.283185307179586 and 0.7487999999999999 222s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 222s [ 0.00045859, 0.00408395, -0.00178963], 222s [-0.00069666, -0.00178963, 0.03588662]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 222s Multiply 6.283185307179586 and -1.3462 222s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 222s [ 0.00045859, 0.00408395, -0.00178963], 222s [-0.00069666, -0.00178963, 0.03588662]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 222s Multiply 6.283185307179586 and 0.2512 222s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 222s [ 0.00076432, 0.0043981 , -0.00071585], 222s [ 0.00208999, -0.00071585, 0.02528376]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 222s Multiply 6.283185307179586 and 0.8965 222s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 222s [ 0.00076432, 0.0043981 , -0.00071585], 222s [ 0.00208999, -0.00071585, 0.02528376]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 222s Multiply 6.283185307179586 and 0.8219 222s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 222s [ 0.00076432, 0.0043981 , -0.00071585], 222s [ 0.00208999, -0.00071585, 0.02528376]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 222s Multiply 6.283185307179586 and -0.8965 222s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 222s Multiply -1 and array([0, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 222s [ 0.00076432, 0.0043981 , -0.00071585], 222s [ 0.00208999, -0.00071585, 0.02528376]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 222s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 222s Multiply 6.283185307179586 and 0.17810000000000004 222s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 222s _space_group.multiplicity: is_value True provide_value True value 4 222s Function passed variables array([1, 1, 1]) {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)} 222s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_flag', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site.disorder_assembly', '_atom_site.type_symbol', '_atom_site.description', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y'} 222s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.tensor_beta'] 222s _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)'] 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 222s [-0.00122291, 0.00518347, -0.00250548], 222s [ 0.00592163, -0.00250548, 0.03507102]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 222s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 222s Multiply 6.283185307179586 and 1.3484 222s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 222s [-0.00122291, 0.00518347, -0.00250548], 222s [ 0.00592163, -0.00250548, 0.03507102]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 222s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 222s Multiply 6.283185307179586 and 0.9264 222s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 222s [-0.00122291, 0.00518347, -0.00250548], 222s [ 0.00592163, -0.00250548, 0.03507102]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 222s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 222s Multiply 6.283185307179586 and -1.3484 222s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 222s [-0.00122291, 0.00518347, -0.00250548], 222s [ 0.00592163, -0.00250548, 0.03507102]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 222s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 222s Multiply 6.283185307179586 and 1.0736 222s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 222s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 222s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 222s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 222s Multiply 6.283185307179586 and 1.1461000000000001 222s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 222s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 222s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 222s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 222s Multiply 6.283185307179586 and 0.8863 222s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 222s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 222s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 222s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 222s Multiply 6.283185307179586 and -1.1461000000000001 222s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 222s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 222s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 222s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 222s Multiply 6.283185307179586 and 1.1137000000000001 222s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 222s [-0.00045859, 0.00518347, -0.00250548], 222s [ 0.00626996, -0.00250548, 0.05219872]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 222s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 222s Multiply 6.283185307179586 and 1.4222000000000001 222s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 222s [-0.00045859, 0.00518347, -0.00250548], 222s [ 0.00626996, -0.00250548, 0.05219872]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 222s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 222s Multiply 6.283185307179586 and 0.7192 222s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 222s [-0.00045859, 0.00518347, -0.00250548], 222s [ 0.00626996, -0.00250548, 0.05219872]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 222s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 222s Multiply 6.283185307179586 and -1.4222000000000001 222s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 222s [-0.00045859, 0.00518347, -0.00250548], 222s [ 0.00626996, -0.00250548, 0.05219872]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 222s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 222s Multiply 6.283185307179586 and 1.2808000000000002 222s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 222s [ 0. , 0.0056547 , -0.0014317 ], 222s [ 0.00174166, -0.0014317 , 0.01875892]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 222s Multiply 6.283185307179586 and 1.6054 222s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 222s [ 0. , 0.0056547 , -0.0014317 ], 222s [ 0.00174166, -0.0014317 , 0.01875892]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 222s Multiply 6.283185307179586 and 0.7806 222s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 222s [ 0. , 0.0056547 , -0.0014317 ], 222s [ 0.00174166, -0.0014317 , 0.01875892]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 222s Multiply 6.283185307179586 and -1.6054 222s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 222s [ 0. , 0.0056547 , -0.0014317 ], 222s [ 0.00174166, -0.0014317 , 0.01875892]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 222s Multiply 6.283185307179586 and 1.2194 222s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 222s [ 0.00045859, 0.0050264 , -0.00250548], 222s [ 0.00104499, -0.00250548, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 222s Multiply 6.283185307179586 and 1.6274 222s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 222s [ 0.00045859, 0.0050264 , -0.00250548], 222s [ 0.00104499, -0.00250548, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006313 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 222s Multiply 6.283185307179586 and 0.7133999999999999 222s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 222s [ 0.00045859, 0.0050264 , -0.00250548], 222s [ 0.00104499, -0.00250548, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 222s Multiply 6.283185307179586 and -1.6274 222s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 222s [ 0.00045859, 0.0050264 , -0.00250548], 222s [ 0.00104499, -0.00250548, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006313 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 222s Multiply 6.283185307179586 and 1.2866 222s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 222s [ 0.00168151, 0.00644007, -0.00357926], 222s [ 0.00104499, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 222s Multiply 6.283185307179586 and 1.8655 222s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 222s [ 0.00168151, 0.00644007, -0.00357926], 222s [ 0.00104499, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 222s Multiply 6.283185307179586 and 0.6321000000000002 222s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 222s [ 0.00168151, 0.00644007, -0.00357926], 222s [ 0.00104499, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 222s Multiply 6.283185307179586 and -1.8655 222s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 222s [ 0.00168151, 0.00644007, -0.00357926], 222s [ 0.00104499, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_si.te.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 222s Multiply 6.283185307179586 and 1.3679 222s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 222s [ 0.0021401 , 0.00534055, -0.00357926], 222s [-0.00208999, -0.00357926, 0.03670223]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 222s Multiply 6.283185307179586 and 2.0805 222s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 222s [ 0.0021401 , 0.00534055, -0.00357926], 222s [-0.00208999, -0.00357926, 0.03670223]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 222s Multiply 6.283185307179586 and 0.6253000000000001 222s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 222s [ 0.0021401 , 0.00534055, -0.00357926], 222s [-0.00208999, -0.00357926, 0.03670223]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 222s Multiply 6.283185307179586 and -2.0805 222s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 222s [ 0.0021401 , 0.00534055, -0.00357926], 222s [-0.00208999, -0.00357926, 0.03670223]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 222s Multiply 6.283185307179586 and 1.3747 222s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 222s [ 0.00168151, 0.00659715, -0.00357926], 222s [-0.00069666, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 222s Multiply 6.283185307179586 and 2.0648 222s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 222s [ 0.00168151, 0.00659715, -0.00357926], 222s [-0.00069666, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516093 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 222s Multiply 6.283185307179586 and 0.6908 222s Multiply np.complex128(18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 222s [ 0.00168151, 0.00659715, -0.00357926], 222s [-0.00069666, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 222s Multiply 6.283185307179586 and -2.0648 222s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 222s [ 0.00168151, 0.00659715, -0.00357926], 222s [-0.00069666, -0.00357926, 0.02854618]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516093 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 222s Multiply 6.283185307179586 and 1.3092000000000001 222s Multiply np.complex128(18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 222s [ 0.00045859, 0.00408395, -0.00178963], 222s [-0.00069666, -0.00178963, 0.03588662]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 222s Multiply 6.283185307179586 and 1.8259 222s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 222s [ 0.00045859, 0.00408395, -0.00178963], 222s [-0.00069666, -0.00178963, 0.03588662]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258273 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 222s Multiply 6.283185307179586 and 0.7690999999999999 222s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 222s [ 0.00045859, 0.00408395, -0.00178963], 222s [-0.00069666, -0.00178963, 0.03588662]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 222s Multiply 6.283185307179586 and -1.8259 222s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 222s [ 0.00045859, 0.00408395, -0.00178963], 222s [-0.00069666, -0.00178963, 0.03588662]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258273 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 222s Multiply 6.283185307179586 and 1.2309 222s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 222s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 222s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 222s Multiply 4.0 and 1.0 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 222s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 222s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 222s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 222s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 222s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 222s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 222s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 222s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 222s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 222s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 222s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 222s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 222s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 222s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 222s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 222s 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)] 222s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 222s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 222s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 222s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 222s [ 0.00076432, 0.0043981 , -0.00071585], 222s [ 0.00208999, -0.00071585, 0.02528376]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) 222s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[1., 0., 0.], 222s [0., 1., 0.], 222s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 222s Multiply 6.283185307179586 and 1.3514 222s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 222s [ 0.00076432, 0.0043981 , -0.00071585], 222s [ 0.00208999, -0.00071585, 0.02528376]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., 1., 0.], 222s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 222s Multiply 6.283185307179586 and 0.8669999999999999 222s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 222s [ 0.00076432, 0.0043981 , -0.00071585], 222s [ 0.00208999, -0.00071585, 0.02528376]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) 222s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[-1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 222s Multiply 6.283185307179586 and -1.3514 222s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 222s Multiply -1 and array([1, 1, 1]) 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 222s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 222s [ 0.00076432, 0.0043981 , -0.00071585], 222s [ 0.00208999, -0.00071585, 0.02528376]]) 222s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) 222s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 222s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 222s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 222s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 222s Multiply array([[ 1., 0., 0.], 222s [ 0., -1., 0.], 222s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 222s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 222s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 222s Multiply 6.283185307179586 and 1.133 222s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 222s _space_group.multiplicity: is_value True provide_value True value 4 222s Adding _refln.f_complex, found pre-existing names: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.form_factor_table', '_refln.f_meas'] 222s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 222s _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 222s 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']} 222s Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 222s Function passed variables (-24.483011935688957-0.14531513873147306j) 222s Function passed variables (-32.10013070476692-0.022105624142555236j) 222s Function passed variables (6.968572973478574+0.03567944175180271j) 222s Adding _refln.f_calc, found pre-existing names: ['_refln.index_h', '_refln.index_k', '_refln.f_complex', '_refln.index_l', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.form_factor_table', '_refln.f_meas'] 222s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 222s _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.10013831623999, 6.968664313142063] 222s Turning [24.483443179680272, 32.10013831623999, 6.968664313142063] into string 225s 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']} 225s Set _refln.F_calc to derived value [24.483443179680272, 32.10013831623999, 6.968664313142063] 225s CIF_CORE3.0.06 is a DDLm dictionary 225s Import mode All applied to following frames 225s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 225s TEMPL_ATTR1.4.08 is a DDLm dictionary 225s Import mode All applied to following frames 225s [] 225s Loopable cats:[] 225s Expansion list:{} 225s Expansion cat/obj values: {} 225s Keys for categories{} 225s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 225s COM_VAL1.4.05 is a DDLm dictionary 225s Import mode All applied to following frames 225s [] 225s Loopable cats:[] 225s Expansion list:{} 225s Expansion cat/obj values: {} 225s Keys for categories{} 225s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 225s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 225s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 225s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 225s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 225s Doing full dictionary initialisation 225s Target id: _model_site.fract_xyz 225s Found explicit loop category alias: m for model_site 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_site 225s Target id: _diffrn_orient_refln.hkl 225s Found explicit loop category alias: a for diffrn_orient_refln 225s Target id: geom_angle 225s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 225s dmin = ciffile['_geom.bond_distance_min'] 225s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_model_site.label'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range1 = range(len(ciffile[__pycitems[0]])) 225s for i in __loop_range1: 225s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 225s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_model_site.label'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range2 = range(len(ciffile[__pycitems[0]])) 225s for j in __loop_range2: 225s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 225s continue 225s 225s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 225s 225s d1 = numpy.linalg.norm( v1) 225s 225s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 225s continue 225s 225s 225s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 225s 225s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_model_site.label'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range3 = range(len(ciffile[__pycitems[0]])) 225s __loop_range3 = [a for a in __loop_range3 if a > j] 225s for k in __loop_range3: 225s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 225s continue 225s 225s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 225s 225s d2 = numpy.linalg.norm( v2) 225s 225s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 225s continue 225s 225s 225s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 225s 225s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 225s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 225s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 225s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 225s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 225s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 225s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 225s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 225s 225s 225s 225s 225s 225s 225s 225s 225s Target id: _refln.f_squared_meas_su 225s Target id: _diffrn_refln.hkl 225s Found explicit loop category alias: a for diffrn_refln 225s Target id: _space_group_symop.r 225s Target id: _cell.reciprocal_vector_b 225s Found explicit loop category alias: c for cell 225s Target id: _cell.convert_uij_to_betaij 225s Found explicit loop category alias: c for cell 225s Target id: _space_group.multiplicity 225s Target id: _geom_contact.distance 225s Found explicit loop category alias: c for geom_contact 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_site 225s Target id: _refine_ls.f_calc_precision 225s Target id: _atom_sites_cartn_transform.mat_33 225s Target id: _atom_sites_cartn_transform.vector 225s Target id: _atom_sites_cartn_transform.mat_11 225s Target id: _refine_diff.density_max 225s Target id: _cell.vector_c 225s Target id: geom_contact 225s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 225s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_model_site.label'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range1 = range(len(ciffile[__pycitems[0]])) 225s for __pi1 in __loop_range1: 225s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 225s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 225s 225s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_model_site.label'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range2 = range(len(ciffile[__pycitems[0]])) 225s for __pi2 in __loop_range2: 225s if ciffile["_model_site.symop"][__pi2]!='1_555': 225s continue 225s 225s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 225s 225s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 225s 225s label = ciffile["_model_site.label"][__pi2] 225s 225s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_space_group_symop.id'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range3 = range(len(ciffile[__pycitems[0]])) 225s for ns in __loop_range3: 225s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 225s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 225s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 225s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 225s tran = list( StarList([i,j,k])) 225s bxyz = drel_runtime.drel_add(axyz,tran) 225s 225s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 225s 225s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 225s 225s if dradc: 225s continue 225s 225s 225s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 225s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 225s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 225s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 225s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 225s 225s 225s 225s 225s 225s 225s 225s 225s 225s 225s 225s 225s Target id: _cell.reciprocal_length_b 225s Target id: _atom_sites_cartn_transform.mat_31 225s Target id: _space_group_symop.id 225s Target id: _atom_sites_cartn_transform.mat_21 225s Target id: _diffrn_orient_matrix.ubij 225s Found explicit loop category alias: o for diffrn_orient_matrix 225s Target id: _cell.reciprocal_angle_gamma 225s Found explicit loop category alias: c for cell 225s Target id: _geom_hbond.distance_ha 225s Found explicit loop category alias: g for geom_hbond 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_site 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_site 225s Target id: _diffrn_reflns_transf_matrix.tij 225s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 225s Target id: _model_site.type_symbol 225s Target id: _refln.a_calc 225s Target id: _atom_site.cartn_xyz 225s Found explicit loop category alias: a for atom_site 225s Target id: _refln.f_complex 225s Found explicit loop category alias: r for refln 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_type_scat 225s Target id: _cell.volume 225s Found explicit loop category alias: c for cell 225s Target id: _atom_type.key 225s Target id: _reflns_shell.d_res_limits 225s Found explicit loop category alias: s for reflns_shell 225s Target id: _model_site.cartn_xyz 225s Found explicit loop category alias: m for model_site 225s Target id: _cell.reciprocal_length_c 225s Target id: _atom_type_scat.dispersion 225s Found explicit loop category alias: s for atom_type_scat 225s Target id: _cell.atomic_mass 225s Target id: _atom_sites_cartn_transform.mat_32 225s Target id: _atom_sites_cartn_transform.mat_12 225s Target id: _cell.orthogonal_matrix 225s Found explicit loop category alias: c for cell 225s Target id: _refln.f_meas_su 225s Target id: _atom_type_scat.cromer_mann_coeffs 225s Found explicit loop category alias: t for atom_type_scat 225s Target id: _exptl_crystal_face.hkl 225s Found explicit loop category alias: f for exptl_crystal_face 225s Target id: _refln.d_spacing 225s Target id: _space_group_symop.t 225s Target id: _refln.sin_theta_over_lambda 225s Found explicit loop category alias: r for refln 225s Target id: _atom_sites_cartn_transform.mat_22 225s Target id: _display_colour.rgb 225s Found explicit loop category alias: c for display_colour 225s Target id: _atom_site.site_symmetry_multiplicity 225s Found explicit loop category alias: a for atom_site 225s Target id: _atom_site_aniso.matrix_b 225s Found explicit loop category alias: a for atom_site_aniso 225s Target id: _atom_site.fract_xyz 225s Found explicit loop category alias: a for atom_site 225s Target id: _cell.reciprocal_orthogonal_matrix 225s Target id: _geom_bond.distance 225s Found explicit loop category alias: b for geom_bond 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_site 225s Target id: _cell.reciprocal_vector_c 225s Found explicit loop category alias: c for cell 225s Target id: _refln.b_calc 225s Target id: _space_group_symop.seitz_matrix 225s Target id: _refln.a_meas 225s Target id: _atom_site_aniso.matrix_u 225s Found explicit loop category alias: a for atom_site_aniso 225s Target id: _atom_sites_fract_transform.vector 225s Found explicit loop category alias: t for atom_sites_fract_transform 225s Target id: _refine_diff.density_min 225s Target id: _atom_site_aniso.type_symbol 225s Target id: _atom_sites_cartn_transform.matrix 225s Target id: _diffrn_reflns.limit_min 225s Found explicit loop category alias: t for diffrn_reflns 225s Target id: _geom_hbond.distance_dh 225s Found explicit loop category alias: g for geom_hbond 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_site 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_site 225s Target id: geom_torsion 225s Syntax error at position 1410, line 45405 token =, value = 225s Surrounding text: .atom_site_label_1 = m1.label 225s .atom_site_label_2 *= m2.label 225s .atom_site_label_3 = m3.label 225s 225s Syntax error in method for geom_torsion; leaving as is 225s ("", 'SyntaxError()') 225s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 225s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 225s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 225s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 225s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 225s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 225s tok = call_errorfunc(self.errorfunc, errtoken, self) 225s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 225s r = errorfunc(token) 225s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 225s raise SyntaxError 225s None 225s Target id: _exptl_crystal.f_000 225s Target id: _geom_hbond.angle_dha 225s Found explicit loop category alias: a for geom_hbond 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_site 225s Target id: _model_site.radius_bond 225s Found explicit loop category alias: m for model_site 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_type 225s Target id: _reflns.limit_max 225s Found explicit loop category alias: t for reflns 225s Target id: _atom_site.tensor_beta 225s Found explicit loop category alias: a for atom_site 225s Target id: _cell.reciprocal_angle_beta 225s Found explicit loop category alias: c for cell 225s Target id: _refln.f_calc 225s Target id: _reflns.limit_min 225s Found explicit loop category alias: t for reflns 225s Target id: _exptl_crystal.density_diffrn 225s Target id: _refln.f_squared_meas 225s Target id: _atom_type_scat.hi_ang_fox_coeffs 225s Found explicit loop category alias: t for atom_type_scat 225s Target id: _geom_hbond.distance_da 225s Found explicit loop category alias: g for geom_hbond 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_site 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_site 225s Target id: model_site 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_type 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_type 225s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 225s atomlist = list() 225s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_atom_site.label'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range1 = range(len(ciffile[__pycitems[0]])) 225s for __pi1 in __loop_range1: 225s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 225s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 225s 225s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 225s 225s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 225s 225s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 225s 225s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 225s 225s 225s molelist = list() 225s dmin = ciffile['_geom.bond_distance_min'] 225s m = 0 225s n = 0 225s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 225s if m1!=0: 225s continue 225s 225s m = drel_runtime.aug_add(m,1) 225s 225s n = drel_runtime.aug_add(n,1) 225s 225s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 225s 225s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 225s 225s while True: 225s connect = "no" 225s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 225s if m2!=m: 225s continue 225s 225s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 225s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 225s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_space_group_symop.id'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range2 = range(len(ciffile[__pycitems[0]])) 225s for ns in __loop_range2: 225s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 225s bxyz,tran = Closest( axyz,a2,ciffile) 225s 225s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 225s 225s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 225s 225s if d>dmin and d %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_model_site.label'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range1 = range(len(ciffile[__pycitems[0]])) 225s for i in __loop_range1: 225s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 225s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_model_site.label'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range2 = range(len(ciffile[__pycitems[0]])) 225s for j in __loop_range2: 225s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 225s continue 225s 225s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 225s 225s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 225s continue 225s 225s 225s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 225s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 225s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 225s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 225s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 225s 225s 225s 225s 225s 225s 225s Target id: _space_group_symop.rt 225s Target id: _atom_type_scat.dispersion_imag 225s Found explicit loop category alias: q for atom_type_scat 225s Target id: _model_site.adp_matrix_beta 225s Found explicit loop category alias: m for model_site 225s Set sub_subject to atom_site 225s Set sub_subject to space_group_symop 225s Target id: _cell.vector_a 225s Target id: _cell.convert_uiso_to_uij 225s Found explicit loop category alias: c for cell 225s Target id: _refln.hkl 225s Found explicit loop category alias: r for refln 225s Target id: _refln.form_factor_table 225s Found explicit loop category alias: r for refln 225s Target id: _atom_type_scat.dispersion_real 225s Found explicit loop category alias: q for atom_type_scat 225s Target id: _refine_diff.density_rms 225s Target id: _cell.reciprocal_length_a 225s Target id: _atom_sites_cartn_transform.mat_13 225s Target id: _atom_type.number_in_cell 225s Found explicit loop category alias: t for atom_type 225s Target id: _atom_type.radius_contact 225s Target id: _atom_site.type_symbol 225s Target id: _refln.f_squared_calc 225s Target id: _cell.vector_b 225s Target id: _geom_angle.value 225s Found explicit loop category alias: a for geom_angle 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_site 225s Target id: _diffrn_standard_refln.hkl 225s Found explicit loop category alias: d for diffrn_standard_refln 225s Target id: _cell.metric_tensor 225s Found explicit loop category alias: c for cell 225s Target id: _refln.f_meas 225s Target id: _refine_ls.r_factor_all 225s Target id: _model_site.adp_eigen_system 225s Target id: _refln.intensity_calc 225s Target id: _cell.reciprocal_angle_alpha 225s Found explicit loop category alias: c for cell 225s Target id: _atom_sites_cartn_transform.mat_23 225s Target id: _exptl_crystal.colour 225s Target id: atom_type 225s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 225s typelist = list() 225s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_atom_site.label'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range1 = range(len(ciffile[__pycitems[0]])) 225s for __pi1 in __loop_range1: 225s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 225s if type not in typelist: 225s typelist = drel_runtime.aug_append(typelist,type) 225s 225s 225s 225s for type in copy(typelist): 225s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 225s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 225s 225s 225s 225s Target id: _diffrn_reflns.limit_max 225s Found explicit loop category alias: t for diffrn_reflns 225s Target id: _atom_sites_fract_transform.matrix 225s Found explicit loop category alias: a for atom_sites_fract_transform 225s Target id: _refln.b_meas 225s Target id: _space_group.crystal_system 225s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 225s Keyed packet: ['Evaluation', "\n Function 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 }"] 225s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 225s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 225s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 225s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 225s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 225s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 225s def Closest (v,w,ciffile): 225s d = numpy.subtract(v,w) 225s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 225s 225s Closest = list( [drel_runtime.drel_add(v,t),t]) 225s 225s 225s return Closest 225s 225s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 225s def AtomType (s,ciffile): 225s m = len( s) 225s n = 1 225s 225s if m>1 and s[1] not in '0123456789': 225s n = 2 225s 225s 225s if m>2 and s[2] in '+-': 225s n = 3 225s 225s 225s if m>3 and s[3] in '+-': 225s n = 4 225s 225s 225s AtomType = s[0:n] 225s 225s 225s return AtomType 225s 225s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 225s def SeitzFromJones (j,ciffile): 225s joneschrs = "123456xyz/,+- " 225s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 225s 225s axis = 0 225s 225s sign = 1 225s 225s inum = 0 225s 225s for i in range(0,numpy.subtract(len( j),1)+1,1): 225s c = j[i] 225s if c not in joneschrs: 225s print( 'illegal char in symmetry xyz') 225s 225s 225s if c==' ': 225s continue 225s 225s 225s if c==',': 225s axis = drel_runtime.aug_add(axis,1) 225s inum = 0 225s 225s sign = 1 225s 225s 225s elif c=='+': 225s sign = drel_runtime.drel_dot(+1,1) 225s 225s elif c=='-': 225s sign = drel_runtime.drel_dot(-1,1) 225s 225s elif c=='x': 225s s[axis,0] = sign 225s 225s elif c=='y': 225s s[axis,1] = sign 225s 225s elif c=='z': 225s s[axis,2] = sign 225s 225s else: 225s if inum==0: 225s m = int( c) 225s 225s if inum==1 and c!='/': 225s print( 'illegal num in symmetry xyz') 225s 225s 225s if inum==2: 225s n = int( c) 225s if n==5: 225s print( 'illegal translation in symmetry xyz') 225s 225s 225s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 225s 225s sign = 1 225s 225s 225s 225s inum = drel_runtime.aug_add(inum,1) 225s 225s 225s 225s 225s 225s SeitzFromJones = s 225s 225s 225s return SeitzFromJones 225s 225s Set sub_subject to space_group_symop 225s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 225s def SymEquiv (c,x,ciffile): 225s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 225s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 225s 225s 225s return SymEquiv 225s 225s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 225s def Symop (n,t,ciffile): 225s d = drel_runtime.drel_add(t,5) 225s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 225s 225s 225s return Symop 225s 225s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 225s def SymLat (s,ciffile): 225s if s[0]==' ': 225s v = StarList([5,5,5]) 225s 225s else: 225s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 225s 225s SymLat = numpy.subtract(v,5) 225s 225s 225s return SymLat 225s 225s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 225s def SymKey (s,ciffile): 225s if s=='.': 225s n = 1 225s 225s else: 225s n = int( s[0]) 225s 225s SymKey = n 225s 225s 225s return SymKey 225s 225s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 225s All recursive calls will set allow_defaults to False 225s Recursion watch: call stack: ['_atom_type.number_in_cell'] 225s Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])] 225s Executing function for _atom_type.number_in_cell: 225s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 225s Function passed variables 'o' 225s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_flag', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site.disorder_assembly', '_atom_site.type_symbol', '_atom_site.description', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y'} 225s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.adp_type'] 225s _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)'] 225s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol'] 225s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 225s Executing function for _atom_site.type_symbol: 225s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 225s Function passed variables 'o1' 225s Function passed variables 'o2' 225s Function passed variables 'o3' 225s Function passed variables 'c1' 225s Function passed variables 'c2' 225s Function passed variables 'c3' 225s Function passed variables 'c4' 225s Function passed variables 'c5' 225s Function passed variables 'c6' 225s Function passed variables 'c7' 225s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] 225s _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'] 225s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 225s 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']} 225s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 225s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 225s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity'] 225s 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'])] 225s Executing function for _atom_site.site_symmetry_multiplicity: 225s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 225s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 225s Executing function for _atom_site.fract_xyz: 225s _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)'] 225s _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)'] 225s _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)'] 225s Function passed variables 0.5505 0.6374 0.1605 225s Function passed variables 0.4009 0.5162 0.229 225s Function passed variables 0.2501 0.5707 0.6014 225s Function passed variables 0.417 0.693 0.4954 225s Function passed variables 0.3145 0.6704 0.6425 225s Function passed variables 0.2789 0.7488 0.8378 225s Function passed variables 0.3417 0.8529 0.8859 225s Function passed variables 0.4445 0.8778 0.7425 225s Function passed variables 0.4797 0.7975 0.5487 225s Function passed variables 0.4549 0.6092 0.2873 225s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.type_symbol', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] 225s _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'] 225s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 225s 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']} 225s 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]] 225s Function passed variables [0.5505, 0.6374, 0.1605] 225s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 225s names in cat -> ['_space_group_symop.operation_xyz'] 225s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 225s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 225s Aliases for _space_group_symop.r: [] 225s Executing function for _space_group_symop.r: 225s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 225s Aliases for _space_group_symop.seitz_matrix: [] 225s Executing function for _space_group_symop.seitz_matrix: 225s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 225s Function passed variables '+x,+y,+z' 225s Multiply 1 and 1 225s Multiply 1 and 1 225s Multiply 1 and 1 225s Function passed variables '1/2-x,1/2+y,-z' 225s Multiply 1 and 1 225s Multiply -1 and 1 225s Multiply 1 and 1 225s Multiply 1 and 1 225s Multiply -1 and 1 225s Function passed variables '-x,-y,-z' 225s Multiply -1 and 1 225s Multiply -1 and 1 225s Multiply -1 and 1 225s Function passed variables '1/2+x,1/2-y,+z' 225s Multiply 1 and 1 225s Multiply 1 and 1 225s Multiply 1 and 1 225s Multiply -1 and 1 225s Multiply 1 and 1 225s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 225s _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'] 225s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 225s 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']} 225s 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]]] 225s 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]] 225s 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]] 225s 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]] 225s 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]] 225s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 225s _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'] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s 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']} 225s 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]]] 225s 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] 225s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 225s Aliases for _space_group_symop.t: [] 225s Executing function for _space_group_symop.t: 225s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 225s Function passed variables array([[1., 0., 0., 0.], 225s [0., 1., 0., 0.], 225s [0., 0., 1., 0.], 225s [0., 0., 0., 1.]]) 225s Function passed variables array([[-1. , 0. , 0. , 0.5], 225s [ 0. , 1. , 0. , 0.5], 225s [ 0. , 0. , -1. , 0. ], 225s [ 0. , 0. , 0. , 1. ]]) 225s Function passed variables array([[-1., 0., 0., 0.], 225s [ 0., -1., 0., 0.], 225s [ 0., 0., -1., 0.], 225s [ 0., 0., 0., 1.]]) 225s Function passed variables array([[ 1. , 0. , 0. , 0.5], 225s [ 0. , -1. , 0. , 0.5], 225s [ 0. , 0. , 1. , 0. ], 225s [ 0. , 0. , 0. , 1. ]]) 225s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 225s _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]]] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s 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']} 225s 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]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[-1., 0., 0.], 225s [ 0., 1., 0.], 225s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[-1., 0., 0.], 225s [ 0., -1., 0.], 225s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[ 1., 0., 0.], 225s [ 0., -1., 0.], 225s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 225s Aliases for _space_group.multiplicity: [] 225s Executing function for _space_group.multiplicity: 225s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 225s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 225s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s Set _space_group.multiplicity to derived value 4 225s Function passed variables [0.4009, 0.5162, 0.229] 225s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 225s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 225s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[1., 0., 0.], 225s [0., 1., 0.], 225s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[-1., 0., 0.], 225s [ 0., 1., 0.], 225s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[-1., 0., 0.], 225s [ 0., -1., 0.], 225s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[ 1., 0., 0.], 225s [ 0., -1., 0.], 225s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group.multiplicity: is_value True provide_value True value 4 225s Function passed variables [0.2501, 0.5707, 0.6014] 225s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 225s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 225s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[1., 0., 0.], 225s [0., 1., 0.], 225s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[-1., 0., 0.], 225s [ 0., 1., 0.], 225s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[-1., 0., 0.], 225s [ 0., -1., 0.], 225s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[ 1., 0., 0.], 225s [ 0., -1., 0.], 225s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group.multiplicity: is_value True provide_value True value 4 225s Function passed variables [0.417, 0.693, 0.4954] 225s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 225s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 225s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[1., 0., 0.], 225s [0., 1., 0.], 225s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[-1., 0., 0.], 225s [ 0., 1., 0.], 225s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[-1., 0., 0.], 225s [ 0., -1., 0.], 225s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[ 1., 0., 0.], 225s [ 0., -1., 0.], 225s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group.multiplicity: is_value True provide_value True value 4 225s Function passed variables [0.3145, 0.6704, 0.6425] 225s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 225s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 225s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[1., 0., 0.], 225s [0., 1., 0.], 225s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[-1., 0., 0.], 225s [ 0., 1., 0.], 225s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[-1., 0., 0.], 225s [ 0., -1., 0.], 225s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[ 1., 0., 0.], 225s [ 0., -1., 0.], 225s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group.multiplicity: is_value True provide_value True value 4 225s Function passed variables [0.2789, 0.7488, 0.8378] 225s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 225s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 225s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[1., 0., 0.], 225s [0., 1., 0.], 225s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[-1., 0., 0.], 225s [ 0., 1., 0.], 225s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[-1., 0., 0.], 225s [ 0., -1., 0.], 225s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[ 1., 0., 0.], 225s [ 0., -1., 0.], 225s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group.multiplicity: is_value True provide_value True value 4 225s Function passed variables [0.3417, 0.8529, 0.8859] 225s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 225s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 225s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[1., 0., 0.], 225s [0., 1., 0.], 225s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[-1., 0., 0.], 225s [ 0., 1., 0.], 225s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[-1., 0., 0.], 225s [ 0., -1., 0.], 225s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[ 1., 0., 0.], 225s [ 0., -1., 0.], 225s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group.multiplicity: is_value True provide_value True value 4 225s Function passed variables [0.4445, 0.8778, 0.7425] 225s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 225s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 225s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[1., 0., 0.], 225s [0., 1., 0.], 225s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[-1., 0., 0.], 225s [ 0., 1., 0.], 225s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[-1., 0., 0.], 225s [ 0., -1., 0.], 225s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[ 1., 0., 0.], 225s [ 0., -1., 0.], 225s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group.multiplicity: is_value True provide_value True value 4 225s Function passed variables [0.4797, 0.7975, 0.5487] 225s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 225s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 225s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0x]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[1., 0., 0.], 225s [0., 1., 0.], 225s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[-1., 0., 0.], 225s [ 0., 1., 0.], 225s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[-1., 0., 0.], 225s [ 0., -1., 0.], 225s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[ 1., 0., 0.], 225s [ 0., -1., 0.], 225s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group.multiplicity: is_value True provide_value True value 4 225s Function passed variables [0.4549, 0.6092, 0.2873] 225s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 225s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 225s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[1., 0., 0.], 225s [0., 1., 0.], 225s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[-1., 0., 0.], 225s [ 0., 1., 0.], 225s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[-1., 0., 0.], 225s [ 0., -1., 0.], 225s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 225s Multiply array([[ 1., 0., 0.], 225s [ 0., -1., 0.], 225s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 225s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 225s _space_group.multiplicity: is_value True provide_value True value 4 225s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site.type_symbol', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] 225s _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'] 225s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 225s 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']} 225s 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] 225s Multiply 1.0 and 4.0 225s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 225s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 225s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 225s Multiply 1.0 and 4.0 225s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 225s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 225s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 225s Multiply 1.0 and 4.0 225s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 225s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 225s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 225s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 225s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 225s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 225s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 225s Function passed variables 'c' 225s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_flag', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site.disorder_assembly', '_atom_site.type_symbol', '_atom_site.description', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y'} 225s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.fract_xyz'] 225s _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)'] 225s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 225s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 225s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 225s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 225s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 225s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 225s Multiply 1.0 and 4.0 225s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 225s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 225s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 225s Multiply 1.0 and 4.0 225s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 227s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 227s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 227s Multiply 1.0 and 4.0 227s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 227s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 227s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 227s Multiply 1.0 and 4.0 227s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 227s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 227s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 227s Multiply 1.0 and 4.0 227s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 227s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 227s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 227s Multiply 1.0 and 4.0 227s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 227s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 227s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 227s Multiply 1.0 and 4.0 227s Function passed variables 'h' 227s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_flag', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site.disorder_assembly', '_atom_site.type_symbol', '_atom_site.description', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y'} 227s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.fract_xyz'] 227s _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)'] 227s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 227s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 227s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 227s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 227s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 227s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 227s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 227s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 227s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 227s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 227s Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type.oxidation_number'] 227s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 227s _atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0] 227s Turning [12.0, 28.0, 0.0] into string 227s 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']} 227s Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0] 227s Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24'] 227s CIF_CORE3.0.06 is a DDLm dictionary 227s Import mode All applied to following frames 227s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 227s TEMPL_ATTR1.4.08 is a DDLm dictionary 227s Import mode All applied to following frames 227s [] 227s Loopable cats:[] 227s Expansion list:{} 227s Expansion cat/obj values: {} 227s Keys for categories{} 227s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 227s COM_VAL1.4.05 is a DDLm dictionary 227s Import mode All applied to following frames 227s [] 227s Loopable cats:[] 227s Expansion list:{} 227s Expansion cat/obj values: {} 227s Keys for categories{} 227s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 227s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 227s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 227s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 228s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 228s Doing full dictionary initialisation 228s Target id: _model_site.fract_xyz 228s Found explicit loop category alias: m for model_site 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Target id: _diffrn_orient_refln.hkl 228s Found explicit loop category alias: a for diffrn_orient_refln 228s Target id: geom_angle 228s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 228s dmin = ciffile['_geom.bond_distance_min'] 228s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_model_site.label'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range1 = range(len(ciffile[__pycitems[0]])) 228s for i in __loop_range1: 228s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 228s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_model_site.label'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range2 = range(len(ciffile[__pycitems[0]])) 228s for j in __loop_range2: 228s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 228s continue 228s 228s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 228s 228s d1 = numpy.linalg.norm( v1) 228s 228s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 228s continue 228s 228s 228s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 228s 228s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_model_site.label'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range3 = range(len(ciffile[__pycitems[0]])) 228s __loop_range3 = [a for a in __loop_range3 if a > j] 228s for k in __loop_range3: 228s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 228s continue 228s 228s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 228s 228s d2 = numpy.linalg.norm( v2) 228s 228s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 228s continue 228s 228s 228s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 228s 228s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 228s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 228s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 228s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 228s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 228s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 228s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 228s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 228s 228s 228s 228s 228s 228s 228s 228s 228s Target id: _refln.f_squared_meas_su 228s Target id: _diffrn_refln.hkl 228s Found explicit loop category alias: a for diffrn_refln 228s Target id: _space_group_symop.r 228s Target id: _cell.reciprocal_vector_b 228s Found explicit loop category alias: c for cell 228s Target id: _cell.convert_uij_to_betaij 228s Found explicit loop category alias: c for cell 228s Target id: _space_group.multiplicity 228s Target id: _geom_contact.distance 228s Found explicit loop category alias: c for geom_contact 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Target id: _refine_ls.f_calc_precision 228s Target id: _atom_sites_cartn_transform.mat_33 228s Target id: _atom_sites_cartn_transform.vector 228s Target id: _atom_sites_cartn_transform.mat_11 228s Target id: _refine_diff.density_max 228s Target id: _cell.vector_c 228s Target id: geom_contact 228s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 228s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_model_site.label'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range1 = range(len(ciffile[__pycitems[0]])) 228s for __pi1 in __loop_range1: 228s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 228s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 228s 228s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_model_site.label'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range2 = range(len(ciffile[__pycitems[0]])) 228s for __pi2 in __loop_range2: 228s if ciffile["_model_site.symop"][__pi2]!='1_555': 228s continue 228s 228s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 228s 228s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 228s 228s label = ciffile["_model_site.label"][__pi2] 228s 228s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_space_group_symop.id'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range3 = range(len(ciffile[__pycitems[0]])) 228s for ns in __loop_range3: 228s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 228s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 228s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 228s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 228s tran = list( StarList([i,j,k])) 228s bxyz = drel_runtime.drel_add(axyz,tran) 228s 228s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 228s 228s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 228s 228s if dradc: 228s continue 228s 228s 228s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 228s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 228s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 228s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 228s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 228s 228s 228s 228s 228s 228s 228s 228s 228s 228s 228s 228s 228s Target id: _cell.reciprocal_length_b 228s Target id: _atom_sites_cartn_transform.mat_31 228s Target id: _space_group_symop.id 228s Target id: _atom_sites_cartn_transform.mat_21 228s Target id: _diffrn_orient_matrix.ubij 228s Found explicit loop category alias: o for diffrn_orient_matrix 228s Target id: _cell.reciprocal_angle_gamma 228s Found explicit loop category alias: c for cell 228s Target id: _geom_hbond.distance_ha 228s Found explicit loop category alias: g for geom_hbond 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Target id: _diffrn_reflns_transf_matrix.tij 228s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 228s Target id: _model_site.type_symbol 228s Target id: _refln.a_calc 228s Target id: _atom_site.cartn_xyz 228s Found explicit loop category alias: a for atom_site 228s Target id: _refln.f_complex 228s Found explicit loop category alias: r for refln 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_type_scat 228s Target id: _cell.volume 228s Found explicit loop category alias: c for cell 228s Target id: _atom_type.key 228s Target id: _reflns_shell.d_res_limits 228s Found explicit loop category alias: s for reflns_shell 228s Target id: _model_site.cartn_xyz 228s Found explicit loop category alias: m for model_site 228s Target id: _cell.reciprocal_length_c 228s Target id: _atom_type_scat.dispersion 228s Found explicit loop category alias: s for atom_type_scat 228s Target id: _cell.atomic_mass 228s Target id: _atom_sites_cartn_transform.mat_32 228s Target id: _atom_sites_cartn_transform.mat_12 228s Target id: _cell.orthogonal_matrix 228s Found explicit loop category alias: c for cell 228s Target id: _refln.f_meas_su 228s Target id: _atom_type_scat.cromer_mann_coeffs 228s Found explicit loop category alias: t for atom_type_scat 228s Target id: _exptl_crystal_face.hkl 228s Found explicit loop category alias: f for exptl_crystal_face 228s Target id: _refln.d_spacing 228s Target id: _space_group_symop.t 228s Target id: _refln.sin_theta_over_lambda 228s Found explicit loop category alias: r for refln 228s Target id: _atom_sites_cartn_transform.mat_22 228s Target id: _display_colour.rgb 228s Found explicit loop category alias: c for display_colour 228s Target id: _atom_site.site_symmetry_multiplicity 228s Found explicit loop category alias: a for atom_site 228s Target id: _atom_site_aniso.matrix_b 228s Found explicit loop category alias: a for atom_site_aniso 228s Target id: _atom_site.fract_xyz 228s Found explicit loop category alias: a for atom_site 228s Target id: _cell.reciprocal_orthogonal_matrix 228s Target id: _geom_bond.distance 228s Found explicit loop category alias: b for geom_bond 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Target id: _cell.reciprocal_vector_c 228s Found explicit loop category alias: c for cell 228s Target id: _refln.b_calc 228s Target id: _space_group_symop.seitz_matrix 228s Target id: _refln.a_meas 228s Target id: _atom_site_aniso.matrix_u 228s Found explicit loop category alias: a for atom_site_aniso 228s Target id: _atom_sites_fract_transform.vector 228s Found explicit loop category alias: t for atom_sites_fract_transform 228s Target id: _refine_diff.density_min 228s Target id: _atom_site_aniso.type_symbol 228s Target id: _atom_sites_cartn_transform.matrix 228s Target id: _diffrn_reflns.limit_min 228s Found explicit loop category alias: t for diffrn_reflns 228s Target id: _geom_hbond.distance_dh 228s Found explicit loop category alias: g for geom_hbond 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Target id: geom_torsion 228s Syntax error at position 1410, line 51459 token =, value = 228s Surrounding text: .atom_site_label_1 = m1.label 228s .atom_site_label_2 *= m2.label 228s .atom_site_label_3 = m3.label 228s 228s Syntax error in method for geom_torsion; leaving as is 228s ("", 'SyntaxError()') 228s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 228s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 228s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 228s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 228s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 228s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 228s tok = call_errorfunc(self.errorfunc, errtoken, self) 228s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 228s r = errorfunc(token) 228s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 228s raise SyntaxError 228s None 228s Target id: _exptl_crystal.f_000 228s Target id: _geom_hbond.angle_dha 228s Found explicit loop category alias: a for geom_hbond 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Target id: _model_site.radius_bond 228s Found explicit loop category alias: m for model_site 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_type 228s Target id: _reflns.limit_max 228s Found explicit loop category alias: t for reflns 228s Target id: _atom_site.tensor_beta 228s Found explicit loop category alias: a for atom_site 228s Target id: _cell.reciprocal_angle_beta 228s Found explicit loop category alias: c for cell 228s Target id: _refln.f_calc 228s Target id: _reflns.limit_min 228s Found explicit loop category alias: t for reflns 228s Target id: _exptl_crystal.density_diffrn 228s Target id: _refln.f_squared_meas 228s Target id: _atom_type_scat.hi_ang_fox_coeffs 228s Found explicit loop category alias: t for atom_type_scat 228s Target id: _geom_hbond.distance_da 228s Found explicit loop category alias: g for geom_hbond 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Target id: model_site 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_type 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_type 228s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 228s atomlist = list() 228s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_atom_site.label'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range1 = range(len(ciffile[__pycitems[0]])) 228s for __pi1 in __loop_range1: 228s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 228s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 228s 228s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 228s 228s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 228s 228s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 228s 228s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 228s 228s 228s molelist = list() 228s dmin = ciffile['_geom.bond_distance_min'] 228s m = 0 228s n = 0 228s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 228s if m1!=0: 228s continue 228s 228s m = drel_runtime.aug_add(m,1) 228s 228s n = drel_runtime.aug_add(n,1) 228s 228s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 228s 228s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 228s 228s while True: 228s connect = "no" 228s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 228s if m2!=m: 228s continue 228s 228s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 228s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 228s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_space_group_symop.id'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range2 = range(len(ciffile[__pycitems[0]])) 228s for ns in __loop_range2: 228s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 228s bxyz,tran = Closest( axyz,a2,ciffile) 228s 228s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 228s 228s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 228s 228s if d>dmin and d %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_model_site.label'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range1 = range(len(ciffile[__pycitems[0]])) 228s for i in __loop_range1: 228s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 228s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_model_site.label'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range2 = range(len(ciffile[__pycitems[0]])) 228s for j in __loop_range2: 228s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 228s continue 228s 228s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 228s 228s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 228s continue 228s 228s 228s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 228s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 228s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 228s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 228s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 228s 228s 228s 228s 228s 228s 228s Target id: _space_group_symop.rt 228s Target id: _atom_type_scat.dispersion_imag 228s Found explicit loop category alias: q for atom_type_scat 228s Target id: _model_site.adp_matrix_beta 228s Found explicit loop category alias: m for model_site 228s Set sub_subject to atom_site 228s Set sub_subject to space_group_symop 228s Target id: _cell.vector_a 228s Target id: _cell.convert_uiso_to_uij 228s Found explicit loop category alias: c for cell 228s Target id: _refln.hkl 228s Found explicit loop category alias: r for refln 228s Target id: _refln.form_factor_table 228s Found explicit loop category alias: r for refln 228s Target id: _atom_type_scat.dispersion_real 228s Found explicit loop category alias: q for atom_type_scat 228s Target id: _refine_diff.density_rms 228s Target id: _cell.reciprocal_length_a 228s Target id: _atom_sites_cartn_transform.mat_13 228s Target id: _atom_type.number_in_cell 228s Found explicit loop category alias: t for atom_type 228s Target id: _atom_type.radius_contact 228s Target id: _atom_site.type_symbol 228s Target id: _refln.f_squared_calc 228s Target id: _cell.vector_b 228s Target id: _geom_angle.value 228s Found explicit loop category alias: a for geom_angle 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Target id: _diffrn_standard_refln.hkl 228s Found explicit loop category alias: d for diffrn_standard_refln 228s Target id: _cell.metric_tensor 228s Found explicit loop category alias: c for cell 228s Target id: _refln.f_meas 228s Target id: _refine_ls.r_factor_all 228s Target id: _model_site.adp_eigen_system 228s Target id: _refln.intensity_calc 229s Target id: _cell.reciprocal_angle_alpha 229s Found explicit loop category alias: c for cell 229s Target id: _atom_sites_cartn_transform.mat_23 229s Target id: _exptl_crystal.colour 229s Target id: atom_type 229s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 229s typelist = list() 229s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 229s print('names in cat = %s' % repr(__pyallitems)) 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('names in cat -> %s' % repr(__pycitems)) 229s if len(__pycitems)==0: 229s __pydummy = ciffile['_atom_site.label'] 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('After category creation, names in cat ->' + repr(__pycitems)) 229s 229s __loop_range1 = range(len(ciffile[__pycitems[0]])) 229s for __pi1 in __loop_range1: 229s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 229s if type not in typelist: 229s typelist = drel_runtime.aug_append(typelist,type) 229s 229s 229s 229s for type in copy(typelist): 229s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 229s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 229s 229s 229s 229s Target id: _diffrn_reflns.limit_max 229s Found explicit loop category alias: t for diffrn_reflns 229s Target id: _atom_sites_fract_transform.matrix 229s Found explicit loop category alias: a for atom_sites_fract_transform 229s Target id: _refln.b_meas 229s Target id: _space_group.crystal_system 229s 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 }'] 229s 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 }"] 229s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 229s 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 }'] 229s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 229s Keyed packet: ['Evaluation', "\n Function 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 }"] 229s 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 }"] 229s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 229s def Closest (v,w,ciffile): 229s d = numpy.subtract(v,w) 229s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 229s 229s Closest = list( [drel_runtime.drel_add(v,t),t]) 229s 229s 229s return Closest 229s 229s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 229s def AtomType (s,ciffile): 229s m = len( s) 229s n = 1 229s 229s if m>1 and s[1] not in '0123456789': 229s n = 2 229s 229s 229s if m>2 and s[2] in '+-': 229s n = 3 229s 229s 229s if m>3 and s[3] in '+-': 229s n = 4 229s 229s 229s AtomType = s[0:n] 229s 229s 229s return AtomType 229s 229s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 229s def SeitzFromJones (j,ciffile): 229s joneschrs = "123456xyz/,+- " 229s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 229s 229s axis = 0 229s 229s sign = 1 229s 229s inum = 0 229s 229s for i in range(0,numpy.subtract(len( j),1)+1,1): 229s c = j[i] 229s if c not in joneschrs: 229s print( 'illegal char in symmetry xyz') 229s 229s 229s if c==' ': 229s continue 229s 229s 229s if c==',': 229s axis = drel_runtime.aug_add(axis,1) 229s inum = 0 229s 229s sign = 1 229s 229s 229s elif c=='+': 229s sign = drel_runtime.drel_dot(+1,1) 229s 229s elif c=='-': 229s sign = drel_runtime.drel_dot(-1,1) 229s 229s elif c=='x': 229s s[axis,0] = sign 229s 229s elif c=='y': 229s s[axis,1] = sign 229s 229s elif c=='z': 229s s[axis,2] = sign 229s 229s else: 229s if inum==0: 229s m = int( c) 229s 229s if inum==1 and c!='/': 229s print( 'illegal num in symmetry xyz') 229s 229s 229s if inum==2: 229s n = int( c) 229s if n==5: 229s print( 'illegal translation in symmetry xyz') 229s 229s 229s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 229s 229s sign = 1 229s 229s 229s 229s inum = drel_runtime.aug_add(inum,1) 229s 229s 229s 229s 229s 229s SeitzFromJones = s 229s 229s 229s return SeitzFromJones 229s 229s Set sub_subject to space_group_symop 229s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 229s def SymEquiv (c,x,ciffile): 229s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 229s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 229s 229s 229s return SymEquiv 229s 229s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 229s def Symop (n,t,ciffile): 229s d = drel_runtime.drel_add(t,5) 229s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 229s 229s 229s return Symop 229s 229s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 229s def SymLat (s,ciffile): 229s if s[0]==' ': 229s v = StarList([5,5,5]) 229s 229s else: 229s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 229s 229s SymLat = numpy.subtract(v,5) 229s 229s 229s return SymLat 229s 229s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 229s def SymKey (s,ciffile): 229s if s=='.': 229s n = 1 229s 229s else: 229s n = int( s[0]) 229s 229s SymKey = n 229s 229s 229s return SymKey 229s 229s _refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 229s All recursive calls will set allow_defaults to False 229s Recursion watch: call stack: ['_refln.F_calc'] 229s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 229s Executing function for _refln.f_calc: 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 229s Aliases for _refln.f_complex: [] 229s Executing function for _refln.f_complex: 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 229s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 229s Executing function for _refln.hkl: 229s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 229s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 229s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 229s Function passed variables 0 0 3 229s Function passed variables 0 1 1 229s Function passed variables 1 1 1 229s Adding _refln.hkl, found pre-existing names: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas'] 229s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 229s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 229s 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']} 229s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 229s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 229s Executing function for _refln.form_factor_table: 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 229s 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'])] 229s Executing function for _refln.sin_theta_over_lambda: 229s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 229s Function passed variables array([0, 0, 3]) 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 229s Aliases for _cell.reciprocal_metric_tensor: [] 229s Executing function for _cell.reciprocal_metric_tensor: 229s 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'] 229s Aliases for _cell.reciprocal_vector_a: [] 229s Executing function for _cell.reciprocal_vector_a: 229s 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'] 229s Aliases for _cell.vector_b: [] 229s Executing function for _cell.vector_b: 229s 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'] 229s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 229s Executing function for _cell.orthogonal_matrix: 229s _cell.length_a: is_value False provide_value True value '11.520(12)' 229s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 229s Multiply 11.52 and 0.9998942911478927 229s 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'] 229s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 229s Executing function for _cell.reciprocal_angle_gamma: 229s _cell.angle_alpha: is_value False provide_value True value '90.00000' 229s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 229s Multiply 6.123233995736766e-17 and -0.014539825647274367 229s _cell.angle_gamma: is_value False provide_value True value '90.00000' 229s _cell.angle_alpha: is_value False provide_value True value '90.00000' 229s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 229s Multiply 1.0 and 0.9998942911478927 229s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 229s Multiply 11.518782234023725 and 1.0 229s _cell.length_a: is_value False provide_value True value '11.520(12)' 229s Multiply -1 and 11.52 229s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 229s Multiply -11.52 and 0.9998942911478927 229s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 229s Multiply -11.518782234023725 and -1.6081226496766364e-16 229s _cell.length_b: is_value False provide_value True value '11.210(11)' 229s _cell.angle_alpha: is_value False provide_value True value '90.00000' 229s Multiply 11.21 and 1.0 229s _cell.length_a: is_value False provide_value True value '11.520(12)' 229s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 229s Multiply 11.52 and -0.014539825647274367 229s _cell.length_b: is_value False provide_value True value '11.210(11)' 229s _cell.angle_alpha: is_value False provide_value True value '90.00000' 229s Multiply 11.21 and 6.123233995736766e-17 229s _cell.length_c: is_value False provide_value True value '4.920(5)' 229s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 229s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 229s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 229s 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'] 229s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 229s Executing function for _cell.vector_c: 229s _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]] 229s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 229s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 229s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 229s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 229s _cell.volume: is_value False provide_value True value '635.3' 229s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 229s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 229s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 229s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 229s 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'] 229s Aliases for _cell.reciprocal_vector_b: [] 229s Executing function for _cell.reciprocal_vector_b: 229s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 229s 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'] 229s Aliases for _cell.vector_a: [] 229s Executing function for _cell.vector_a: 229s _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]] 229s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 229s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 229s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 229s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 229s _cell.volume: is_value False provide_value True value '635.3' 229s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 229s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 229s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 229s 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'] 229s Aliases for _cell.reciprocal_vector_c: [] 229s Executing function for _cell.reciprocal_vector_c: 229s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 229s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 229s _cell.volume: is_value False provide_value True value '635.3' 229s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 229s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 229s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 229s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 229s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 229s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 229s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 229s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 229s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 229s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 229s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 229s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 229s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 229s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 229s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 229s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 229s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 229s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 229s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 229s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 229s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 229s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 229s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 229s Function passed variables array([0, 1, 1]) 229s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 229s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 229s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 229s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 229s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 229s Function passed variables array([1, 1, 1]) 229s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 229s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 229s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 229s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 229s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 229s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.hkl', '_refln.f_meas'] 229s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 229s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 229s 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']} 229s Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 229s Function passed variables 0.3049091767668818 229s names in cat = {'_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.length_neutron', '_atom_type.electron_count', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.versus_stol_list', '_atom_type.element_symbol', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_source', '_atom_type.display_colour', '_atom_type.description', '_atom_type.atomic_number', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.source', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.oxidation_number', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol'} 229s names in cat -> ['_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.symbol'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 229s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 229s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 229s Derivation of _diffrn_radiation.probe failed, None returned 229s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 229s Derivation of _refln.form_factor_table failed, None returned 229s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 229s Derivation of _refln.f_complex failed, None returned 229s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 229s All recursive calls will set allow_defaults to True 229s Recursion watch: call stack: ['_refln.F_calc'] 229s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 229s Executing function for _refln.f_calc: 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 229s Aliases for _refln.f_complex: [] 229s Executing function for _refln.f_complex: 229s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 229s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 229s Executing function for _refln.form_factor_table: 229s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 229s Function passed variables 0.3049091767668818 229s names in cat = {'_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.length_neutron', '_atom_type.electron_count', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.versus_stol_list', '_atom_type.element_symbol', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_source', '_atom_type.display_colour', '_atom_type.description', '_atom_type.atomic_number', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.source', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.oxidation_number', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol'} 229s names in cat -> ['_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.symbol'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 229s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 229s Set _diffrn_radiation.probe to derived value 'x-ray' 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 229s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 229s Executing function for _atom_type_scat.cromer_mann_coeffs: 229s 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'] 229s Aliases for _atom_type_scat.cromer_mann_c: [] 229s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 229s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol'] 229s _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'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s 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']} 229s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 229s 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'] 229s Aliases for _atom_type_scat.cromer_mann_a1: [] 229s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 229s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 229s _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'] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s 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']} 229s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 229s 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'] 229s Aliases for _atom_type_scat.cromer_mann_b1: [] 229s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 229s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 229s _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'] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s 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']} 229s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 229s 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'] 229s Aliases for _atom_type_scat.cromer_mann_a2: [] 229s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 229s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 229s _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'] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s 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']} 229s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 229s 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'] 229s Aliases for _atom_type_scat.cromer_mann_b2: [] 229s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 229s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 229s _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'] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s 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']} 229s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 229s 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'] 229s Aliases for _atom_type_scat.cromer_mann_a3: [] 229s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 229s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 229s _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'] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s 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']} 229s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 229s 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'] 229s Aliases for _atom_type_scat.cromer_mann_b3: [] 229s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 229s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 229s _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'] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s 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']} 229s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 229s 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'] 229s Aliases for _atom_type_scat.cromer_mann_a4: [] 229s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 229s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 229s Turning [0.3239, 0.5687, 3.14236] into string 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s 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']} 229s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 229s 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'] 229s Aliases for _atom_type_scat.cromer_mann_b4: [] 229s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 229s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 229s Turning [0.3239, 0.5687, 3.14236] into string 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s 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']} 229s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 229s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 229s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 229s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 229s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 229s Turning [0.3239, 0.5687, 3.14236] into string 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s 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']} 229s 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]] 229s Multiply -1 and 13.2771 229s Multiply -13.2771 and 0.3049091767668818 229s Multiply -4.048309630851566 and 0.3049091767668818 229s Multiply 3.0485 and 0.2910189898159272 229s Multiply -1 and 5.7011 229s Multiply -5.7011 and 0.3049091767668818 229s Multiply -1.7383177076656697 and 0.3049091767668818 229s Multiply 2.2868 and 0.5885878879015392 229s Multiply -1 and 0.3239 229s Multiply -0.3239 and 0.3049091767668818 229s Multiply -0.09876008235479301 and 0.3049091767668818 229s Multiply 1.5463 and 0.9703360197013864 229s Multiply -1 and 32.9089 229s Multiply -32.9089 and 0.3049091767668818 229s Multiply -10.034225607303636 and 0.3049091767668818 229s Multiply 0.867 and 0.04690985632547547 229s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s Multiply -1 and 20.8439 229s Multiply -20.8439 and 0.3049091767668818 229s Multiply -6.355496389611208 and 0.3049091767668818 229s Multiply 2.31 and 0.14401336487207397 229s Multiply -1 and 10.2075 229s Multiply -10.2075 and 0.3049091767668818 229s Multiply -3.1123604218479457 and 0.3049091767668818 229s Multiply 1.02 and 0.3871328922666994 229s Multiply -1 and 0.5687 229s Multiply -0.5687 and 0.3049091767668818 229s Multiply -0.17340184882732568 and 0.3049091767668818 229s Multiply 1.5886 and 0.9485015883890924 229s Multiply -1 and 51.6512 229s Multiply -51.6512 and 0.3049091767668818 229s Multiply -15.748924871021565 and 0.3049091767668818 229s Multiply 0.865 and 0.008213372031351644 229s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s Multiply -1 and 10.5109 229s Multiply -10.5109 and 0.3049091767668818 229s Multiply -3.204869866079018 and 0.3049091767668818 229s Multiply 0.493002 and 0.3763656132000126 229s Multiply -1 and 26.1257 229s Multiply -26.1257 and 0.3049091767668818 229s Multiply -7.965965679458523 and 0.3049091767668818 229s Multiply 0.322912 and 0.08813407561264751 229s Multiply -1 and 3.14236 229s Multiply -3.14236 and 0.3049091767668818 229s Multiply -0.9581344007051786 and 0.3049091767668818 229s Multiply 0.140191 and 0.746661030437359 229s Multiply -1 and 57.7997 229s Multiply -57.7997 and 0.3049091767668818 229s Multiply -17.62365894437274 and 0.3049091767668818 229s Multiply 0.04081 and 0.004637335421289799 229s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s Function passed variables 0.11099266814183356 229s names in cat = {'_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.length_neutron', '_atom_type.electron_count', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.versus_stol_list', '_atom_type.element_symbol', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_source', '_atom_type.display_colour', '_atom_type.description', '_atom_type.atomic_number', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.source', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.oxidation_number', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol'} 229s names in cat -> ['_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol'] 229s _atom_type_scat.Cromer_Mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s Multiply -1 and 13.2771 229s Multiply -13.2771 and 0.11099266814183356 229s Multiply -1.4736607541859386 and 0.11099266814183356 229s Multiply 3.0485 and 0.8491108472655889 229s Multiply -1 and 5.7011 229s Multiply -5.7011 and 0.11099266814183356 229s Multiply -0.6327803003434074 and 0.11099266814183356 229s Multiply 2.2868 and 0.9321756896230838 229s Multiply -1 and 0.3239 229s Multiply -0.3239 and 0.11099266814183356 229s Multiply -0.035950525211139894 and 0.11099266814183356 229s Multiply 1.5463 and 0.9960177057338953 229s Multiply -1 and 32.9089 229s Multiply -32.9089 and 0.11099266814183356 229s Multiply -3.652646616612787 and 0.11099266814183356 229s Multiply 0.867 and 0.6666987436723895 229s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s Multiply -1 and 20.8439 229s Multiply -20.8439 and 0.11099266814183356 229s Multiply -2.3135200754815646 and 0.11099266814183356 229s Multiply 2.31 and 0.7735354603668174 229s Multiply -1 and 10.2075 229s Multiply -10.2075 and 0.11099266814183356 229s Multiply -1.132957660057766 and 0.11099266814183356 229s Multiply 1.02 and 0.8818352837078964 229s Multiply -1 and 0.5687 229s Multiply -0.5687 and 0.11099266814183356 229s Multiply -0.06312153037226075 and 0.11099266814183356 229s Multiply 1.5886 and 0.9930184579202513 229s Multiply -1 and 51.6512 229s Multiply -51.6512 and 0.11099266814183356 229s Multiply -5.732904500727474 and 0.11099266814183356 229s Multiply 0.865 and 0.5292415332474728 229s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s Multiply -1 and 10.5109 229s Multiply -10.5109 and 0.11099266814183356 229s Multiply -1.1666328355719984 and 0.11099266814183356 229s Multiply 0.493002 and 0.8785454022227172 229s Multiply -1 and 26.1257 229s Multiply -26.1257 and 0.11099266814183356 229s Multiply -2.899761150073101 and 0.11099266814183356 229s Multiply 0.322912 and 0.7248052890535748 229s Multiply -1 and 3.14236 229s Multiply -3.14236 and 0.11099266814183356 229s Multiply -0.3487789206621721 and 0.11099266814183356 229s Multiply 0.140191 and 0.9620278265607721 229s Multiply -1 and 57.7997 229s Multiply -57.7997 and 0.11099266814183356 229s Multiply -6.415342920797538 and 0.11099266814183356 229s Multiply 0.04081 and 0.49063440175116685 229s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s Function passed variables 0.11971570659257973 229s names in cat = {'_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.length_neutron', '_atom_type.electron_count', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.versus_stol_list', '_atom_type.element_symbol', '_atom_type.number_in_cell', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_source', '_atom_type.display_colour', '_atom_type.description', '_atom_type.atomic_number', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.source', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.oxidation_number', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol'} 229s names in cat -> ['_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.symbol'] 229s _atom_type_scat.Cromer_Mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s Multiply -1 and 13.2771 229s Multiply -13.2771 and 0.11971570659257973 229s Multiply -1.5894774080003404 and 0.11971570659257973 229s Multiply 3.0485 and 0.8267231443789187 229s Multiply -1 and 5.7011 229s Multiply -5.7011 and 0.11971570659257973 229s Multiply -0.6825112148549564 and 0.11971570659257973 229s Multiply 2.2868 and 0.9215416430914565 229s Multiply -1 and 0.3239 229s Multiply -0.3239 and 0.11971570659257973 229s Multiply -0.038775917365336574 and 0.11971570659257973 229s Multiply 1.5463 and 0.9953686714839597 229s Multiply -1 and 32.9089 229s Multiply -32.9089 and 0.11971570659257973 229s Multiply -3.9397122166845473 and 0.11971570659257973 229s Multiply 0.867 and 0.6239747152965283 229s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s Multiply -1 and 20.8439 229s Multiply -20.8439 and 0.11971570659257973 229s Multiply -2.495342216645073 and 0.11971570659257973 229s Multiply 2.31 and 0.7417584286682923 229s Multiply -1 and 10.2075 229s Multiply -10.2075 and 0.11971570659257973 229s Multiply -1.2219980750437576 and 0.11971570659257973 229s Multiply 1.02 and 0.8639050923674326 229s Multiply -1 and 0.5687 229s Multiply -0.5687 and 0.11971570659257973 229s Multiply -0.06808232233920009 and 0.11971570659257973 229s Multiply 1.5886 and 0.9918826021322389 229s Multiply -1 and 51.6512 229s Multiply -51.6512 and 0.11971570659257973 229s Multiply -6.183459904354654 and 0.11971570659257973 229s Multiply 0.865 and 0.4769911834315143 229s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s Multiply -1 and 10.5109 229s Multiply -10.5109 and 0.11971570659257973 229s Multiply -1.258319820423946 and 0.11971570659257973 229s Multiply 0.493002 and 0.8601567435315477 229s Multiply -1 and 26.1257 229s Multiply -26.1257 and 0.11971570659257973 229s Multiply -3.12765663572576 and 0.11971570659257973 229s Multiply 0.322912 and 0.6876814038335245 229s Multiply -1 and 3.14236 229s Multiply -3.14236 and 0.11971570659257973 229s Multiply -0.3761898477682588 and 0.11971570659257973 229s Multiply 0.140191 and 0.9559632257698577 229s Multiply -1 and 57.7997 229s Multiply -57.7997 and 0.11971570659257973 229s Multiply -6.919531926339131 and 0.11971570659257973 229s Multiply 0.04081 and 0.43675772011205416 229s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.f_meas'] 229s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 229s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 229s 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']} 229s Set _refln.form_factor_table to derived value [{'o': np.float64(4.025055605205535), 'c': np.float64(2.4570406130885556), 'h': np.float64(0.3219109568396505)}, {'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)}] 229s Function passed variables array([0, 0, 3]) {'o': np.float64(4.025055605205535), 'c': np.float64(2.4570406130885556), 'h': np.float64(0.3219109568396505)} 229s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_flag', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site.disorder_assembly', '_atom_site.type_symbol', '_atom_site.description', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y'} 229s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.adp_type'] 229s _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)'] 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 229s 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'])] 229s Executing function for _atom_site.site_symmetry_multiplicity: 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 229s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 229s Executing function for _atom_site.fract_xyz: 229s _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)'] 229s _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)'] 229s _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)'] 229s Function passed variables 0.5505 0.6374 0.1605 229s Function passed variables 0.4009 0.5162 0.229 229s Function passed variables 0.2501 0.5707 0.6014 229s Function passed variables 0.417 0.693 0.4954 229s Function passed variables 0.3145 0.6704 0.6425 229s Function passed variables 0.2789 0.7488 0.8378 229s Function passed variables 0.3417 0.8529 0.8859 229s Function passed variables 0.4445 0.8778 0.7425 229s Function passed variables 0.4797 0.7975 0.5487 229s Function passed variables 0.4549 0.6092 0.2873 229s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] 229s _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'] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s 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']} 229s 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]] 229s Function passed variables [0.5505, 0.6374, 0.1605] 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.operation_xyz'] 229s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 229s Aliases for _space_group_symop.r: [] 229s Executing function for _space_group_symop.r: 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 229s Aliases for _space_group_symop.seitz_matrix: [] 229s Executing function for _space_group_symop.seitz_matrix: 229s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 229s Function passed variables '+x,+y,+z' 229s Multiply 1 and 1 229s Multiply 1 and 1 229s Multiply 1 and 1 229s Function passed variables '1/2-x,1/2+y,-z' 229s Multiply 1 and 1 229s Multiply -1 and 1 229s Multiply 1 and 1 229s Multiply 1 and 1 229s Multiply -1 and 1 229s Function passed variables '-x,-y,-z' 229s Multiply -1 and 1 229s Multiply -1 and 1 229s Multiply -1 and 1 229s Function passed variables '1/2+x,1/2-y,+z' 229s Multiply 1 and 1 229s Multiply 1 and 1 229s Multiply 1 and 1 229s Multiply -1 and 1 229s Multiply 1 and 1 229s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 229s _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'] 229s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 229s 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']} 229s 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]]] 229s 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]] 229s 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]] 229s 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]] 229s 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]] 229s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 229s _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'] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s 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']} 229s 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]]] 229s 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] 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 229s Aliases for _space_group_symop.t: [] 229s Executing function for _space_group_symop.t: 229s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 229s Function passed variables array([[1., 0., 0., 0.], 229s [0., 1., 0., 0.], 229s [0., 0., 1., 0.], 229s [0., 0., 0., 1.]]) 229s Function passed variables array([[-1. , 0. , 0. , 0.5], 229s [ 0. , 1. , 0. , 0.5], 229s [ 0. , 0. , -1. , 0. ], 229s [ 0. , 0. , 0. , 1. ]]) 229s Function passed variables array([[-1., 0., 0., 0.], 229s [ 0., -1., 0., 0.], 229s [ 0., 0., -1., 0.], 229s [ 0., 0., 0., 1.]]) 229s Function passed variables array([[ 1. , 0. , 0. , 0.5], 229s [ 0. , -1. , 0. , 0.5], 229s [ 0. , 0. , 1. , 0. ], 229s [ 0. , 0. , 0. , 1. ]]) 229s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 229s _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]]] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s 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']} 229s 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]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 229s Aliases for _space_group.multiplicity: [] 229s Executing function for _space_group.multiplicity: 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Set _space_group.multiplicity to derived value 4 229s Function passed variables [0.4009, 0.5162, 0.229] 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group.multiplicity: is_value True provide_value True value 4 229s Function passed variables [0.2501, 0.5707, 0.6014] 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group.multiplicity: is_value True provide_value True value 4 229s Function passed variables [0.417, 0.693, 0.4954] 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group.multiplicity: is_value True provide_value True value 4 229s Function passed variables [0.3145, 0.6704, 0.6425] 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group.multiplicity: is_value True provide_value True value 4 229s Function passed variables [0.2789, 0.7488, 0.8378] 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group.multiplicity: is_value True provide_value True value 4 229s Function passed variables [0.3417, 0.8529, 0.8859] 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group.multiplicity: is_value True provide_value True value 4 229s Function passed variables [0.4445, 0.8778, 0.7425] 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group.multiplicity: is_value True provide_value True value 4 229s Function passed variables [0.4797, 0.7975, 0.5487] 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group.multiplicity: is_value True provide_value True value 4 229s Function passed variables [0.4549, 0.6092, 0.2873] 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s _space_group.multiplicity: is_value True provide_value True value 4 229s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] 229s _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'] 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s 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']} 229s 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] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 229s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 229s Executing function for _atom_site.type_symbol: 229s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s Function passed variables 'o1' 229s Function passed variables 'o2' 229s Function passed variables 'o3' 229s Function passed variables 'c1' 229s Function passed variables 'c2' 229s Function passed variables 'c3' 229s Function passed variables 'c4' 229s Function passed variables 'c5' 229s Function passed variables 'c6' 229s Function passed variables 'c7' 229s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] 229s _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'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s 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']} 229s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s 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]] 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 229s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 229s Executing function for _atom_type_scat.dispersion: 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s Function passed variables 0.047 0.032 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 229s Aliases for _reflns.apply_dispersion_to_fcalc: [] 229s **Tried pullbacks, obtained for reflns {} 229s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 229s Function passed variables 0.017 0.009 229s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 229s Function passed variables 0.0 0.0 229s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 229s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 229s Turning [0.3239, 0.5687, 3.14236] into string 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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']} 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 229s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 229s Executing function for _atom_site.tensor_beta: 229s _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)'] 229s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 229s Function passed variables 'o1' 'uani' 0.035 None 229s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 229s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 229s _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)'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 229s Aliases for _atom_site_aniso.matrix_u: [] 229s Executing function for _atom_site_aniso.matrix_u: 229s _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)'] 229s _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)'] 229s _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)'] 229s _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)'] 229s _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)'] 229s _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)'] 229s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 229s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 229s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 229s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 229s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 229s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 229s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 229s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 229s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 229s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 229s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.label', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13', '_atom_site_aniso.u_12', '_atom_site_aniso.u_22', '_atom_site_aniso.u_23', '_atom_site_aniso.u_11'] 229s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _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]]] 229s 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']} 229s 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]]] 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 229s Aliases for _cell.convert_uij_to_betaij: [] 229s Executing function for _cell.convert_uij_to_betaij: 229s Multiply 1.4142 and 3.141592653589793 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 229s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 229s Executing function for _cell.reciprocal_length_a: 229s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 229s Set _cell.reciprocal_length_a to derived value np.float64(0.08681441838501497) 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 229s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 229s Executing function for _cell.reciprocal_length_b: 229s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 229s Set _cell.reciprocal_length_b to derived value np.float64(0.08920574309994762) 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 229s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 229s Executing function for _cell.reciprocal_length_c: 229s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 229s Set _cell.reciprocal_length_c to derived value np.float64(0.20327278451125455) 229s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 229s [0. , 0.08920574, 0. ], 229s [0. , 0. , 0.20327278]]) 229s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Multiply matrix([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 229s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 229s [-0.00317061, 0.01307879, -0.00277429], 229s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Function passed variables 'o2' 'uiso' 0.033 None 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 229s Aliases for _cell.convert_uiso_to_uij: [] 229s Executing function for _cell.convert_uiso_to_uij: 229s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 229s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 229s Executing function for _cell.reciprocal_angle_beta: 229s _cell.angle_alpha: is_value False provide_value True value '90.00000' 229s _cell.angle_gamma: is_value False provide_value True value '90.00000' 229s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 229s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 229s _cell.angle_alpha: is_value False provide_value True value '90.00000' 229s _cell.angle_gamma: is_value False provide_value True value '90.00000' 229s Multiply 1.0 and 1.0 229s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 229s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 229s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 229s Executing function for _cell.reciprocal_angle_alpha: 229s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 229s _cell.angle_gamma: is_value False provide_value True value '90.00000' 229s Multiply -0.014539825647274367 and 6.123233995736766e-17 229s _cell.angle_alpha: is_value False provide_value True value '90.00000' 229s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 229s _cell.angle_gamma: is_value False provide_value True value '90.00000' 229s Multiply 0.9998942911478927 and 1.0 229s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 229s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 229s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 229s 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]] 229s 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]] 229s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 229s Multiply array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 229s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 229s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 229s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 229s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 229s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Function passed variables 'o3' 'uani' 0.043 None 229s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 229s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 229s _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)'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _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]]] 229s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 229s Multiply array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 229s [-0.003, 0.033, -0.007], 229s [ 0.018, -0.007, 0.064]]) 229s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 229s [-0.00118898, 0.01307879, -0.00277429], 229s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Function passed variables 'c1' 'uani' 0.029 None 229s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 229s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 229s _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)'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _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]]] 229s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 229s Multiply array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 229s [ 0. , 0.036, -0.004], 229s [ 0.005, -0.004, 0.023]]) 229s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 229s [ 0. , 0.01426777, -0.00158531], 229s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Function passed variables 'c2' 'uani' 0.031 None 229s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 229s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 229s _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)'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _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]]] 229s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 229s Multiply array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 229s [ 0.003, 0.032, -0.007], 229s [ 0.003, -0.007, 0.035]]) 229s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 229s [ 0.00118898, 0.01268246, -0.00277429], 229s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Function passed variables 'c3' 'uani' 0.04 None 229s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 229s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 229s _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)'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _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]]] 229s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 229s Multiply array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 229s [ 0.011, 0.041, -0.01 ], 229s [ 0.003, -0.01 , 0.035]]) 229s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 229s [ 0.0043596 , 0.0162494 , -0.00396327], 229s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Function passed variables 'c4' 'uani' 0.045 None 229s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 229s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 229s _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)'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _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]]] 229s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 229s Multiply array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 229s [ 0.014, 0.034, -0.01 ], 229s [-0.006, -0.01 , 0.045]]) 229s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 229s [ 0.00554858, 0.01347511, -0.00396327], 229s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Function passed variables 'c5' 'uani' 0.045 None 229s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 229s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 229s _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)'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _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]]] 229s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 229s Multiply array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 229s [ 0.011, 0.042, -0.01 ], 229s [-0.002, -0.01 , 0.035]]) 229s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 229s [ 0.0043596 , 0.01664573, -0.00396327], 229s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Function passed variables 'c6' 'uani' 0.038 None 229s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 229s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 229s _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)'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _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]]] 229s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 229s Multiply array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 229s [ 0.003, 0.026, -0.005], 229s [-0.002, -0.005, 0.044]]) 229s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 229s [ 0.00118898, 0.0103045 , -0.00198163], 229s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Function passed variables 'c7' 'uani' 0.029 None 229s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_33_su'} 229s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23'] 229s _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)'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _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]]] 229s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 229s Multiply array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 229s [ 0.005, 0.028, -0.002], 229s [ 0.006, -0.002, 0.031]]) 229s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 229s [ 0.00198163, 0.01109715, -0.00079265], 229s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.type_symbol', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] 229s _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'] 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s 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']} 229s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 229s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 229s Aliases for _space_group_symop.rt: [] 229s Executing function for _space_group_symop.rt: 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Function passed variables array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Function passed variables array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Function passed variables array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Function passed variables array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.operation_xyz', '_space_group_symop.t', '_space_group_symop.seitz_matrix'] 229s _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]]] 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s 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']} 229s 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]]] 229s 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]] 229s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 229s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 229s Multiply 6.283185307179586 and 0.48150000000000004 229s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 229s [-0.00122291, 0.00518347, -0.00250548], 229s [ 0.00592163, -0.00250548, 0.03507102]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 229s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 229s Multiply 6.283185307179586 and -0.48150000000000004 229s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 229s [-0.00122291, 0.00518347, -0.00250548], 229s [ 0.00592163, -0.00250548, 0.03507102]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 229s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 229s Multiply 6.283185307179586 and -0.48150000000000004 229s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 229s [-0.00122291, 0.00518347, -0.00250548], 229s [ 0.00592163, -0.00250548, 0.03507102]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 229s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 229s Multiply 6.283185307179586 and 0.48150000000000004 229s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 229s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 229s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 229s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 229s Multiply 6.283185307179586 and 0.687 229s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 229s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 229s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 229s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 229s Multiply 6.283185307179586 and -0.687 229s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 229s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 229s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 229s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 229s Multiply 6.283185307179586 and -0.687 229s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 229s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 229s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 229s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 229s Multiply 6.283185307179586 and 0.687 229s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 229s [-0.00045859, 0.00518347, -0.00250548], 229s [ 0.00626996, -0.00250548, 0.05219872]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 229s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 229s Multiply 6.283185307179586 and 1.8042000000000002 229s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 229s [-0.00045859, 0.00518347, -0.00250548], 229s [ 0.00626996, -0.00250548, 0.05219872]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 229s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 229s Multiply 6.283185307179586 and -1.8042000000000002 229s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 229s [-0.00045859, 0.00518347, -0.00250548], 229s [ 0.00626996, -0.00250548, 0.05219872]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 229s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 229s Multiply 6.283185307179586 and -1.8042000000000002 229s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 229s [-0.00045859, 0.00518347, -0.00250548], 229s [ 0.00626996, -0.00250548, 0.05219872]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 229s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 229s Multiply 6.283185307179586 and 1.8042000000000002 229s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 229s [ 0. , 0.0056547 , -0.0014317 ], 229s [ 0.00174166, -0.0014317 , 0.01875892]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 229s Multiply 6.283185307179586 and 1.4862 229s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 229s [ 0. , 0.0056547 , -0.0014317 ], 229s [ 0.00174166, -0.0014317 , 0.01875892]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 229s Multiply 6.283185307179586 and -1.4862 229s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 229s [ 0. , 0.0056547 , -0.0014317 ], 229s [ 0.00174166, -0.0014317 , 0.01875892]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 229s Multiply 6.283185307179586 and -1.4862 229s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 229s [ 0. , 0.0056547 , -0.0014317 ], 229s [ 0.00174166, -0.0014317 , 0.01875892]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 229s Multiply 6.283185307179586 and 1.4862 229s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 229s [ 0.00045859, 0.0050264 , -0.00250548], 229s [ 0.00104499, -0.00250548, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 229s Multiply 6.283185307179586 and 1.9274999999999998 229s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 229s [ 0.00045859, 0.0050264 , -0.00250548], 229s [ 0.00104499, -0.00250548, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 229s Multiply 6.283185307179586 and -1.9274999999999998 229s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 229s [ 0.00045859, 0.0050264 , -0.00250548], 229s [ 0.00104499, -0.00250548, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 229s Multiply 6.283185307179586 and -1.9274999999999998 229s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 229s [ 0.00045859, 0.0050264 , -0.00250548], 229s [ 0.00104499, -0.00250548, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 229s Multiply 6.283185307179586 and 1.9274999999999998 229s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 229s [ 0.00168151, 0.00644007, -0.00357926], 229s [ 0.00104499, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 229s Multiply 6.283185307179586 and 2.5134 229s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 229s [ 0.00168151, 0.00644007, -0.00357926], 229s [ 0.00104499, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 229s Multiply 6.283185307179586 and -2.5134 229s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 229s [ 0.00168151, 0.00644007, -0.00357926], 229s [ 0.00104499, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 229s Multiply 6.283185307179586 and -2.5134 229s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 229s [ 0.00168151, 0.00644007, -0.00357926], 229s [ 0.00104499, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 229s Multiply 6.283185307179586 and 2.5134 229s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 229s [ 0.0021401 , 0.00534055, -0.00357926], 229s [-0.00208999, -0.00357926, 0.03670223]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 229s Multiply 6.283185307179586 and 2.6577 229s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 229s [ 0.0021401 , 0.00534055, -0.00357926], 229s [-0.00208999, -0.00357926, 0.03670223]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 229s Multiply 6.283185307179586 and -2.6577 229s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 229s [ 0.0021401 , 0.00534055, -0.00357926], 229s [-0.00208999, -0.00357926, 0.03670223]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 229s Multiply 6.283185307179586 and -2.6577 229s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 229s [ 0.0021401 , 0.00534055, -0.00357926], 229s [-0.00208999, -0.00357926, 0.03670223]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 229s Multiply 6.283185307179586 and 2.6577 229s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 229s [ 0.00168151, 0.00659715, -0.00357926], 229s [-0.00069666, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 229s Multiply 6.283185307179586 and 2.2275 229s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 229s [ 0.00168151, 0.00659715, -0.00357926], 229s [-0.00069666, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 229s Multiply 6.283185307179586 and -2.2275 229s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 229s [ 0.00168151, 0.00659715, -0.00357926], 229s [-0.00069666, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 229s Multiply 6.283185307179586 and -2.2275 229s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 229s [ 0.00168151, 0.00659715, -0.00357926], 229s [-0.00069666, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 229s Multiply 6.283185307179586 and 2.2275 229s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 229s [ 0.00045859, 0.00408395, -0.00178963], 229s [-0.00069666, -0.00178963, 0.03588662]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 229s Multiply 6.283185307179586 and 1.6461 229s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 229s [ 0.00045859, 0.00408395, -0.00178963], 229s [-0.00069666, -0.00178963, 0.03588662]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 229s Multiply 6.283185307179586 and -1.6461 229s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 229s [ 0.00045859, 0.00408395, -0.00178963], 229s [-0.00069666, -0.00178963, 0.03588662]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 229s Multiply 6.283185307179586 and -1.6461 229s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 229s [ 0.00045859, 0.00408395, -0.00178963], 229s [-0.00069666, -0.00178963, 0.03588662]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 229s Multiply 6.283185307179586 and 1.6461 229s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 229s [ 0.00076432, 0.0043981 , -0.00071585], 229s [ 0.00208999, -0.00071585, 0.02528376]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 229s Multiply 6.283185307179586 and 0.8619 229s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 229s [ 0.00076432, 0.0043981 , -0.00071585], 229s [ 0.00208999, -0.00071585, 0.02528376]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 229s Multiply 6.283185307179586 and -0.8619 229s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 229s [ 0.00076432, 0.0043981 , -0.00071585], 229s [ 0.00208999, -0.00071585, 0.02528376]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 229s Multiply 6.283185307179586 and -0.8619 229s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 229s Multiply -1 and array([0, 0, 3]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 229s [ 0.00076432, 0.0043981 , -0.00071585], 229s [ 0.00208999, -0.00071585, 0.02528376]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 229s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 229s Multiply 6.283185307179586 and 0.8619 229s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 229s _space_group.multiplicity: is_value True provide_value True value 4 229s Function passed variables array([0, 1, 1]) {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)} 229s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_flag', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site.disorder_assembly', '_atom_site.type_symbol', '_atom_site.description', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y'} 229s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.tensor_beta'] 229s _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)'] 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 229s [-0.00122291, 0.00518347, -0.00250548], 229s [ 0.00592163, -0.00250548, 0.03507102]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 229s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 229s Multiply 6.283185307179586 and 0.7978999999999999 229s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 229s [-0.00122291, 0.00518347, -0.00250548], 229s [ 0.00592163, -0.00250548, 0.03507102]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 229s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 229s Multiply 6.283185307179586 and 0.9769 229s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 229s [-0.00122291, 0.00518347, -0.00250548], 229s [ 0.00592163, -0.00250548, 0.03507102]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 229s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 229s Multiply 6.283185307179586 and -0.7978999999999999 229s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 229s [-0.00122291, 0.00518347, -0.00250548], 229s [ 0.00592163, -0.00250548, 0.03507102]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 229s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 229s Multiply 6.283185307179586 and 0.023100000000000037 229s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 229s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 229s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 229s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 229s Multiply 6.283185307179586 and 0.7452 229s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 229s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 229s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 229s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 229s Multiply 6.283185307179586 and 0.7872 229s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 229s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 229s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 229s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 229s Multiply 6.283185307179586 and -0.7452 229s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 229s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 229s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 229s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 229s Multiply 6.283185307179586 and 0.21280000000000002 229s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 229s [-0.00045859, 0.00518347, -0.00250548], 229s [ 0.00626996, -0.00250548, 0.05219872]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 229s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100169 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 229s Multiply 6.283185307179586 and 1.1721 229s Multiply np.complex128(27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 229s [-0.00045859, 0.00518347, -0.00250548], 229s [ 0.00626996, -0.00250548, 0.05219872]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 229s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 229s Multiply 6.283185307179586 and 0.46929999999999994 229s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 229s [-0.00045859, 0.00518347, -0.00250548], 229s [ 0.00626996, -0.00250548, 0.05219872]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 229s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100169 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 229s Multiply 6.283185307179586 and -1.1721 229s Multiply np.complex128(27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 229s [-0.00045859, 0.00518347, -0.00250548], 229s [ 0.00626996, -0.00250548, 0.05219872]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 229s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 229s Multiply 6.283185307179586 and 0.5307000000000001 229s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 229s [ 0. , 0.0056547 , -0.0014317 ], 229s [ 0.00174166, -0.0014317 , 0.01875892]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 229s Multiply 6.283185307179586 and 1.1884 229s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 229s [ 0. , 0.0056547 , -0.0014317 ], 229s [ 0.00174166, -0.0014317 , 0.01875892]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 229s Multiply 6.283185307179586 and 0.6976 229s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 229s [ 0. , 0.0056547 , -0.0014317 ], 229s [ 0.00174166, -0.0014317 , 0.01875892]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 229s Multiply 6.283185307179586 and -1.1884 229s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 229s [ 0. , 0.0056547 , -0.0014317 ], 229s [ 0.00174166, -0.0014317 , 0.01875892]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 229s Multiply 6.283185307179586 and 0.30240000000000006 229s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 229s [ 0.00045859, 0.0050264 , -0.00250548], 229s [ 0.00104499, -0.00250548, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 229s Multiply 6.283185307179586 and 1.3129 229s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 229s [ 0.00045859, 0.0050264 , -0.00250548], 229s [ 0.00104499, -0.00250548, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 229s Multiply 6.283185307179586 and 0.5278999999999999 229s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 229s [ 0.00045859, 0.0050264 , -0.00250548], 229s [ 0.00104499, -0.00250548, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 229s Multiply 6.283185307179586 and -1.3129 229s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 229s [ 0.00045859, 0.0050264 , -0.00250548], 229s [ 0.00104499, -0.00250548, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 229s Multiply 6.283185307179586 and 0.47209999999999996 229s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 229s [ 0.00168151, 0.00644007, -0.00357926], 229s [ 0.00104499, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9725558981384091 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 229s Multiply 6.283185307179586 and 1.5866 229s Multiply np.complex128(19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 229s [ 0.00168151, 0.00644007, -0.00357926], 229s [ 0.00104499, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 229s Multiply 6.283185307179586 and 0.41100000000000014 229s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 229s [ 0.00168151, 0.00644007, -0.00357926], 229s [ 0.00104499, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9725558981384091 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 229s Multiply 6.283185307179586 and -1.5866 229s Multiply np.complex128(19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 229s [ 0.00168151, 0.00644007, -0.00357926], 229s [ 0.00104499, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 229s Multiply 6.283185307179586 and 0.589 229s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 229s [ 0.0021401 , 0.00534055, -0.00357926], 229s [-0.00208999, -0.00357926, 0.03670223]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 229s Multiply 6.283185307179586 and 1.7388 229s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 229s [ 0.0021401 , 0.00534055, -0.00357926], 229s [-0.00208999, -0.00357926, 0.03670223]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 229s Multiply 6.283185307179586 and 0.46699999999999997 229s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 229s [ 0.0021401 , 0.00534055, -0.00357926], 229s [-0.00208999, -0.00357926, 0.03670223]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 229s Multiply 6.283185307179586 and -1.7388 229s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 229s [ 0.0021401 , 0.00534055, -0.00357926], 229s [-0.00208999, -0.00357926, 0.03670223]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 229s Multiply 6.283185307179586 and 0.533 229s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 229s [ 0.00168151, 0.00659715, -0.00357926], 229s [-0.00069666, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 229s Multiply 6.283185307179586 and 1.6203 229s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 229s [ 0.00168151, 0.00659715, -0.00357926], 229s [-0.00069666, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 229s Multiply 6.283185307179586 and 0.6353000000000001 229s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 229s [ 0.00168151, 0.00659715, -0.00357926], 229s [-0.00069666, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 229s Multiply 6.283185307179586 and -1.6203 229s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 229s [ 0.00168151, 0.00659715, -0.00357926], 229s [-0.00069666, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 229s Multiply 6.283185307179586 and 0.3647 229s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 229s [ 0.00045859, 0.00408395, -0.00178963], 229s [-0.00069666, -0.00178963, 0.03588662]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]],x [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 229s Multiply 6.283185307179586 and 1.3462 229s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 229s [ 0.00045859, 0.00408395, -0.00178963], 229s [-0.00069666, -0.00178963, 0.03588662]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 229s Multiply 6.283185307179586 and 0.7487999999999999 229s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 229s [ 0.00045859, 0.00408395, -0.00178963], 229s [-0.00069666, -0.00178963, 0.03588662]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 229s Multiply 6.283185307179586 and -1.3462 229s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 229s [ 0.00045859, 0.00408395, -0.00178963], 229s [-0.00069666, -0.00178963, 0.03588662]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 229s Multiply 6.283185307179586 and 0.2512 229s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 229s [ 0.00076432, 0.0043981 , -0.00071585], 229s [ 0.00208999, -0.00071585, 0.02528376]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 229s Multiply 6.283185307179586 and 0.8965 229s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 229s [ 0.00076432, 0.0043981 , -0.00071585], 229s [ 0.00208999, -0.00071585, 0.02528376]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 229s Multiply 6.283185307179586 and 0.8219 229s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 229s [ 0.00076432, 0.0043981 , -0.00071585], 229s [ 0.00208999, -0.00071585, 0.02528376]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 229s Multiply 6.283185307179586 and -0.8965 229s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 229s Multiply -1 and array([0, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 229s [ 0.00076432, 0.0043981 , -0.00071585], 229s [ 0.00208999, -0.00071585, 0.02528376]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 229s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 229s Multiply 6.283185307179586 and 0.17810000000000004 229s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 229s _space_group.multiplicity: is_value True provide_value True value 4 229s Function passed variables array([1, 1, 1]) {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)} 229s names in cat = {'_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site_aniso.ratio', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site.calc_flag', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_12', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site.fract_x', '_atom_site_aniso.B_11_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.site_symmetry_multiplicity', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.fract_z_su', '_atom_site.disorder_assembly', '_atom_site.type_symbol', '_atom_site.description', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_xyz', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_y'} 229s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.tensor_beta'] 229s _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)'] 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 229s [-0.00122291, 0.00518347, -0.00250548], 229s [ 0.00592163, -0.00250548, 0.03507102]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 229s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 229s Multiply 6.283185307179586 and 1.3484 229s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 229s [-0.00122291, 0.00518347, -0.00250548], 229s [ 0.00592163, -0.00250548, 0.03507102]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 229s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 229s Multiply 6.283185307179586 and 0.9264 229s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 229s [-0.00122291, 0.00518347, -0.00250548], 229s [ 0.00592163, -0.00250548, 0.03507102]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 229s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 229s Multiply 6.283185307179586 and -1.3484 229s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 229s [-0.00122291, 0.00518347, -0.00250548], 229s [ 0.00592163, -0.00250548, 0.03507102]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 229s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 229s Multiply 6.283185307179586 and 1.0736 229s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 229s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 229s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 229s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 229s Multiply 6.283185307179586 and 1.1461000000000001 229s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 229s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 229s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 229s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 229s Multiply 6.283185307179586 and 0.8863 229s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 229s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 229s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 229s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 229s Multiply 6.283185307179586 and -1.1461000000000001 229s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 229s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 229s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 229s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 229s Multiply 6.283185307179586 and 1.1137000000000001 229s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 229s [-0.00045859, 0.00518347, -0.00250548], 229s [ 0.00626996, -0.00250548, 0.05219872]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 229s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 229s Multiply 6.283185307179586 and 1.4222000000000001 229s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 229s [-0.00045859, 0.00518347, -0.00250548], 229s [ 0.00626996, -0.00250548, 0.05219872]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 229s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 229s Multiply 6.283185307179586 and 0.7192 229s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 229s [-0.00045859, 0.00518347, -0.00250548], 229s [ 0.00626996, -0.00250548, 0.05219872]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 229s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 229s Multiply 6.283185307179586 and -1.4222000000000001 229s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 229s [-0.00045859, 0.00518347, -0.00250548], 229s [ 0.00626996, -0.00250548, 0.05219872]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 229s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 229s Multiply 6.283185307179586 and 1.2808000000000002 229s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 229s [ 0. , 0.0056547 , -0.0014317 ], 229s [ 0.00174166, -0.0014317 , 0.01875892]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 229s Multiply 6.283185307179586 and 1.6054 229s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 229s [ 0. , 0.0056547 , -0.0014317 ], 229s [ 0.00174166, -0.0014317 , 0.01875892]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 229s Multiply 6.283185307179586 and 0.7806 229s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 229s [ 0. , 0.0056547 , -0.0014317 ], 229s [ 0.00174166, -0.0014317 , 0.01875892]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 229s Multiply 6.283185307179586 and -1.6054 229s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 229s [ 0. , 0.0056547 , -0.0014317 ], 229s [ 0.00174166, -0.0014317 , 0.01875892]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 229s Multiply 6.283185307179586 and 1.2194 229s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 229s [ 0.00045859, 0.0050264 , -0.00250548], 229s [ 0.00104499, -0.00250548, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 229s Multiply 6.283185307179586 and 1.6274 229s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 229s [ 0.00045859, 0.0050264 , -0.00250548], 229s [ 0.00104499, -0.00250548, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006313 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 229s Multiply 6.283185307179586 and 0.7133999999999999 229s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 229s [ 0.00045859, 0.0050264 , -0.00250548], 229s [ 0.00104499, -0.00250548, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 229s Multiply 6.283185307179586 and -1.6274 229s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 229s [ 0.00045859, 0.0050264 , -0.00250548], 229s [ 0.00104499, -0.00250548, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006313 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 229s Multiply 6.283185307179586 and 1.2866 229s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 229s [ 0.00168151, 0.00644007, -0.00357926], 229s [ 0.00104499, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 229s Multiply 6.283185307179586 and 1.8655 229s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 229s [ 0.00168151, 0.00644007, -0.00357926], 229s [ 0.00104499, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 229s Multiply 6.283185307179586 and 0.6321000000000002 229s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 229s [ 0.00168151, 0.00644007, -0.00357926], 229s [ 0.00104499, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 229s Multiply 6.283185307179586 and -1.8655 229s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 229s [ 0.00168151, 0.00644007, -0.00357926], 229s [ 0.00104499, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 229s Multiply 6.283185307179586 and 1.3679 229s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 229s [ 0.0021401 , 0.00534055, -0.00357926], 229s [-0.00208999, -0.00357926, 0.03670223]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 229s Multiply 6.283185307179586 and 2.0805 229s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 229s [ 0.0021401 , 0.00534055, -0.00357926], 229s [-0.00208999, -0.00357926, 0.03670223]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 229s Multiply 6.283185307179586 and 0.6253000000000001 229s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 229s [ 0.0021401 , 0.00534055, -0.00357926], 229s [-0.00208999, -0.00357926, 0.03670223]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 229s Multiply 6.283185307179586 and -2.0805 229s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 229s [ 0.0021401 , 0.00534055, -0.00357926], 229s [-0.00208999, -0.00357926, 0.03670223]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 229s Multiply 6.283185307179586 and 1.3747 229s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 229s [ 0.00168151, 0.00659715, -0.00357926], 229s [-0.00069666, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 229s Multiply 6.283185307179586 and 2.0648 229s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 229s [ 0.00168151, 0.00659715, -0.00357926], 229s [-0.00069666, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516093 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 229s Multiply 6.283185307179586 and 0.6908 229s Multiply np.complex128(18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 229s [ 0.00168151, 0.00659715, -0.00357926], 229s [-0.00069666, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 229s Multiply 6.283185307179586 and -2.0648 229s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 229s [ 0.00168151, 0.00659715, -0.00357926], 229s [-0.00069666, -0.00357926, 0.02854618]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516093 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 229s Multiply 6.283185307179586 and 1.3092000000000001 229s Multiply np.complex128(18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 229s [ 0.00045859, 0.00408395, -0.00178963], 229s [-0.00069666, -0.00178963, 0.03588662]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 229s Multiply 6.283185307179586 and 1.8259 229s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 229s [ 0.00045859, 0.00408395, -0.00178963], 229s [-0.00069666, -0.00178963, 0.03588662]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258273 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 229s Multiply 6.283185307179586 and 0.7690999999999999 229s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 229s [ 0.00045859, 0.00408395, -0.00178963], 229s [-0.00069666, -0.00178963, 0.03588662]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 229s Multiply 6.283185307179586 and -1.8259 229s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 229s [ 0.00045859, 0.00408395, -0.00178963], 229s [-0.00069666, -0.00178963, 0.03588662]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258273 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 229s Multiply 6.283185307179586 and 1.2309 229s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 229s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Multiply 4.0 and 1.0 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 229s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 229s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 229s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 229s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 229s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 229s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 229s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 229s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 229s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 229s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 229s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 229s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 229s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 229s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 229s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 229s 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)] 229s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 229s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT'} 229s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 229s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 229s [ 0.00076432, 0.0043981 , -0.00071585], 229s [ 0.00208999, -0.00071585, 0.02528376]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 229s Multiply 6.283185307179586 and 1.3514 229s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 229s [ 0.00076432, 0.0043981 , -0.00071585], 229s [ 0.00208999, -0.00071585, 0.02528376]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 229s Multiply 6.283185307179586 and 0.8669999999999999 229s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 229s [ 0.00076432, 0.0043981 , -0.00071585], 229s [ 0.00208999, -0.00071585, 0.02528376]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 229s Multiply 6.283185307179586 and -1.3514 229s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 229s Multiply -1 and array([1, 1, 1]) 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 229s [ 0.00076432, 0.0043981 , -0.00071585], 229s [ 0.00208999, -0.00071585, 0.02528376]]) 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 229s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 229s Multiply array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 229s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 229s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 229s Multiply 6.283185307179586 and 1.133 229s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 229s _space_group.multiplicity: is_value True provide_value True value 4 229s Adding _refln.f_complex, found pre-existing names: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.form_factor_table', '_refln.f_meas'] 229s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 229s _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 229s 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']} 229s Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 229s Function passed variables (-24.483011935688957-0.14531513873147306j) 229s Function passed variables (-32.10013070476692-0.022105624142555236j) 229s Function passed variables (6.968572973478574+0.03567944175180271j) 229s Adding _refln.f_calc, found pre-existing names: ['_refln.index_h', '_refln.index_k', '_refln.f_complex', '_refln.index_l', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.form_factor_table', '_refln.f_meas'] 229s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 229s _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.10013831623999, 6.968664313142063] 229s Turning [24.483443179680272, 32.10013831623999, 6.968664313142063] into string 231s 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']} 231s Set _refln.F_calc to derived value [24.483443179680272, 32.10013831623999, 6.968664313142063] 231s Result: [24.483443179680272, 32.10013831623999, 6.968664313142063] Target: ['23.993', '32.058', '6.604'] 231s CIF_CORE3.0.06 is a DDLm dictionary 231s Import mode All applied to following frames 231s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 231s TEMPL_ATTR1.4.08 is a DDLm dictionary 231s Import mode All applied to following frames 231s [] 231s Loopable cats:[] 231s Expansion list:{} 231s Expansion cat/obj values: {} 231s Keys for categories{} 231s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 231s COM_VAL1.4.05 is a DDLm dictionary 231s Import mode All applied to following frames 231s [] 231s Loopable cats:[] 231s Expansion list:{} 231s Expansion cat/obj values: {} 231s Keys for categories{} 231s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 231s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 231s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 231s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 231s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 231s Doing full dictionary initialisation 231s Target id: _model_site.fract_xyz 231s Found explicit loop category alias: m for model_site 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: _diffrn_orient_refln.hkl 231s Found explicit loop category alias: a for diffrn_orient_refln 231s Target id: geom_angle 231s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 231s dmin = ciffile['_geom.bond_distance_min'] 231s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_model_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range1 = range(len(ciffile[__pycitems[0]])) 231s for i in __loop_range1: 231s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 231s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_model_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range2 = range(len(ciffile[__pycitems[0]])) 231s for j in __loop_range2: 231s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 231s continue 231s 231s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 231s 231s d1 = numpy.linalg.norm( v1) 231s 231s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 231s continue 231s 231s 231s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 231s 231s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_model_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range3 = range(len(ciffile[__pycitems[0]])) 231s __loop_range3 = [a for a in __loop_range3 if a > j] 231s for k in __loop_range3: 231s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 231s continue 231s 231s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 231s 231s d2 = numpy.linalg.norm( v2) 231s 231s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 231s continue 231s 231s 231s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 231s 231s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 231s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 231s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 231s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 231s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 231s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 231s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 231s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 231s 231s 231s 231s 231s 231s 231s 231s 231s Target id: _refln.f_squared_meas_su 231s Target id: _diffrn_refln.hkl 231s Found explicit loop category alias: a for diffrn_refln 231s Target id: _space_group_symop.r 231s Target id: _cell.reciprocal_vector_b 231s Found explicit loop category alias: c for cell 231s Target id: _cell.convert_uij_to_betaij 231s Found explicit loop category alias: c for cell 231s Target id: _space_group.multiplicity 231s Target id: _geom_contact.distance 231s Found explicit loop category alias: c for geom_contact 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: _refine_ls.f_calc_precision 231s Target id: _atom_sites_cartn_transform.mat_33 231s Target id: _atom_sites_cartn_transform.vector 231s Target id: _atom_sites_cartn_transform.mat_11 231s Target id: _refine_diff.density_max 231s Target id: _cell.vector_c 231s Target id: geom_contact 231s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 231s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_model_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range1 = range(len(ciffile[__pycitems[0]])) 231s for __pi1 in __loop_range1: 231s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 231s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 231s 231s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_model_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range2 = range(len(ciffile[__pycitems[0]])) 231s for __pi2 in __loop_range2: 231s if ciffile["_model_site.symop"][__pi2]!='1_555': 231s continue 231s 231s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 231s 231s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 231s 231s label = ciffile["_model_site.label"][__pi2] 231s 231s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_space_group_symop.id'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range3 = range(len(ciffile[__pycitems[0]])) 231s for ns in __loop_range3: 231s 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]) 231s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 231s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 231s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 231s tran = list( StarList([i,j,k])) 231s bxyz = drel_runtime.drel_add(axyz,tran) 231s 231s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 231s 231s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 231s 231s if dradc: 231s continue 231s 231s 231s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 231s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 231s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 231s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 231s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 231s 231s 231s 231s 231s 231s 231s 231s 231s 231s 231s 231s 231s Target id: _cell.reciprocal_length_b 231s Target id: _atom_sites_cartn_transform.mat_31 231s Target id: _space_group_symop.id 231s Target id: _atom_sites_cartn_transform.mat_21 231s Target id: _diffrn_orient_matrix.ubij 231s Found explicit loop category alias: o for diffrn_orient_matrix 231s Target id: _cell.reciprocal_angle_gamma 231s Found explicit loop category alias: c for cell 231s Target id: _geom_hbond.distance_ha 231s Found explicit loop category alias: g for geom_hbond 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: _diffrn_reflns_transf_matrix.tij 231s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 231s Target id: _model_site.type_symbol 231s Target id: _refln.a_calc 231s Target id: _atom_site.cartn_xyz 231s Found explicit loop category alias: a for atom_site 231s Target id: _refln.f_complex 231s Found explicit loop category alias: r for refln 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_type_scat 231s Target id: _cell.volume 231s Found explicit loop category alias: c for cell 231s Target id: _atom_type.key 231s Target id: _reflns_shell.d_res_limits 231s Found explicit loop category alias: s for reflns_shell 231s Target id: _model_site.cartn_xyz 231s Found explicit loop category alias: m for model_site 231s Target id: _cell.reciprocal_length_c 231s Target id: _atom_type_scat.dispersion 231s Found explicit loop category alias: s for atom_type_scat 231s Target id: _cell.atomic_mass 231s Target id: _atom_sites_cartn_transform.mat_32 231s Target id: _atom_sites_cartn_transform.mat_12 231s Target id: _cell.orthogonal_matrix 231s Found explicit loop category alias: c for cell 231s Target id: _refln.f_meas_su 231s Target id: _atom_type_scat.cromer_mann_coeffs 231s Found explicit loop category alias: t for atom_type_scat 231s Target id: _exptl_crystal_face.hkl 231s Found explicit loop category alias: f for exptl_crystal_face 231s Target id: _refln.d_spacing 231s Target id: _space_group_symop.t 231s Target id: _refln.sin_theta_over_lambda 231s Found explicit loop category alias: r for refln 231s Target id: _atom_sites_cartn_transform.mat_22 231s Target id: _display_colour.rgb 231s Found explicit loop category alias: c for display_colour 231s Target id: _atom_site.site_symmetry_multiplicity 231s Found explicit loop category alias: a for atom_site 231s Target id: _atom_site_aniso.matrix_b 231s Found explicit loop category alias: a for atom_site_aniso 231s Target id: _atom_site.fract_xyz 231s Found explicit loop category alias: a for atom_site 231s Target id: _cell.reciprocal_orthogonal_matrix 231s Target id: _geom_bond.distance 231s Found explicit loop category alias: b for geom_bond 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: _cell.reciprocal_vector_c 231s Found explicit loop category alias: c for cell 231s Target id: _refln.b_calc 231s Target id: _space_group_symop.seitz_matrix 231s Target id: _refln.a_meas 231s Target id: _atom_site_aniso.matrix_u 231s Found explicit loop category alias: a for atom_site_aniso 231s Target id: _atom_sites_fract_transform.vector 231s Found explicit loop category alias: t for atom_sites_fract_transform 231s Target id: _refine_diff.density_min 231s Target id: _atom_site_aniso.type_symbol 231s Target id: _atom_sites_cartn_transform.matrix 231s Target id: _diffrn_reflns.limit_min 231s Found explicit loop category alias: t for diffrn_reflns 231s Target id: _geom_hbond.distance_dh 231s Found explicit loop category alias: g for geom_hbond 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: geom_torsion 231s Syntax error at position 1410, line 57513 token =, value = 231s Surrounding text: .atom_site_label_1 = m1.label 231s .atom_site_label_2 *= m2.label 231s .atom_site_label_3 = m3.label 231s 231s Syntax error in method for geom_torsion; leaving as is 231s ("", 'SyntaxError()') 231s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 231s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 231s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 231s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 231s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 231s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 231s tok = call_errorfunc(self.errorfunc, errtoken, self) 231s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 231s r = errorfunc(token) 231s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 231s raise SyntaxError 231s None 231s Target id: _exptl_crystal.f_000 231s Target id: _geom_hbond.angle_dha 231s Found explicit loop category alias: a for geom_hbond 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: _model_site.radius_bond 231s Found explicit loop category alias: m for model_site 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_type 231s Target id: _reflns.limit_max 231s Found explicit loop category alias: t for reflns 231s Target id: _atom_site.tensor_beta 231s Found explicit loop category alias: a for atom_site 231s Target id: _cell.reciprocal_angle_beta 231s Found explicit loop category alias: c for cell 231s Target id: _refln.f_calc 231s Target id: _reflns.limit_min 231s Found explicit loop category alias: t for reflns 231s Target id: _exptl_crystal.density_diffrn 231s Target id: _refln.f_squared_meas 231s Target id: _atom_type_scat.hi_ang_fox_coeffs 231s Found explicit loop category alias: t for atom_type_scat 231s Target id: _geom_hbond.distance_da 231s Found explicit loop category alias: g for geom_hbond 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: model_site 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_type 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_type 231s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 231s atomlist = list() 231s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_atom_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range1 = range(len(ciffile[__pycitems[0]])) 231s for __pi1 in __loop_range1: 231s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 231s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 231s 231s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 231s 231s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 231s 231s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 231s 231s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 231s 231s 231s molelist = list() 231s dmin = ciffile['_geom.bond_distance_min'] 231s m = 0 231s n = 0 231s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 231s if m1!=0: 231s continue 231s 231s m = drel_runtime.aug_add(m,1) 231s 231s n = drel_runtime.aug_add(n,1) 231s 231s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 231s 231s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 231s 231s while True: 231s connect = "no" 231s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 231s if m2!=m: 231s continue 231s 231s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 231s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 231s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_space_group_symop.id'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range2 = range(len(ciffile[__pycitems[0]])) 231s for ns in __loop_range2: 231s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 231s bxyz,tran = Closest( axyz,a2,ciffile) 231s 231s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 231s 231s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 231s 231s if d>dmin and d %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_model_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range1 = range(len(ciffile[__pycitems[0]])) 231s for i in __loop_range1: 231s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 231s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_model_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range2 = range(len(ciffile[__pycitems[0]])) 231s for j in __loop_range2: 231s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 231s continue 231s 231s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 231s 231s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 231s continue 231s 231s 231s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 231s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 231s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 231s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 231s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 231s 231s 231s 231s 231s 231s 231s Target id: _space_group_symop.rt 231s Target id: _atom_type_scat.dispersion_imag 231s Found explicit loop category alias: q for atom_type_scat 231s Target id: _model_site.adp_matrix_beta 231s Found explicit loop category alias: m for model_site 231s Set sub_subject to atom_site 231s Set sub_subject to space_group_symop 231s Target id: _cell.vector_a 231s Target id: _cell.convert_uiso_to_uij 231s Found explicit loop category alias: c for cell 231s Target id: _refln.hkl 231s Found explicit loop category alias: r for refln 231s Target id: _refln.form_factor_table 231s Found explicit loop category alias: r for refln 231s Target id: _atom_type_scat.dispersion_real 231s Found explicit loop category alias: q for atom_type_scat 231s Target id: _refine_diff.density_rms 231s Target id: _cell.reciprocal_length_a 231s Target id: _atom_sites_cartn_transform.mat_13 231s Target id: _atom_type.number_in_cell 231s Found explicit loop category alias: t for atom_type 231s Target id: _atom_type.radius_contact 231s Target id: _atom_site.type_symbol 231s Target id: _refln.f_squared_calc 231s Target id: _cell.vector_b 231s Target id: _geom_angle.value 231s Found explicit loop category alias: a for geom_angle 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: _diffrn_standard_refln.hkl 231s Found explicit loop category alias: d for diffrn_standard_refln 231s Target id: _cell.metric_tensor 231s Found explicit loop category alias: c for cell 231s Target id: _refln.f_meas 231s Target id: _refine_ls.r_factor_all 231s Target id: _model_site.adp_eigen_system 231s Target id: _refln.intensity_calc 231s Target id: _cell.reciprocal_angle_alpha 231s Found explicit loop category alias: c for cell 231s Target id: _atom_sites_cartn_transform.mat_23 231s Target id: _exptl_crystal.colour 231s Target id: atom_type 231s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 231s typelist = list() 231s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_atom_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range1 = range(len(ciffile[__pycitems[0]])) 231s for __pi1 in __loop_range1: 231s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 231s if type not in typelist: 231s typelist = drel_runtime.aug_append(typelist,type) 231s 231s 231s 231s for type in copy(typelist): 231s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 231s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 231s 231s 233s . 233s Target id: _diffrn_reflns.limit_max 233s Found explicit loop category alias: t for diffrn_reflns 233s Target id: _atom_sites_fract_transform.matrix 233s Found explicit loop category alias: a for atom_sites_fract_transform 233s Target id: _refln.b_meas 233s Target id: _space_group.crystal_system 233s 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 }'] 233s 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 }"] 233s 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 }'] 233s 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 }'] 233s 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 }"] 233s 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 }"] 233s 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 }"] 233s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 233s def Closest (v,w,ciffile): 233s d = numpy.subtract(v,w) 233s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 233s 233s Closest = list( [drel_runtime.drel_add(v,t),t]) 233s 233s 233s return Closest 233s 233s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 233s def AtomType (s,ciffile): 233s m = len( s) 233s n = 1 233s 233s if m>1 and s[1] not in '0123456789': 233s n = 2 233s 233s 233s if m>2 and s[2] in '+-': 233s n = 3 233s 233s 233s if m>3 and s[3] in '+-': 233s n = 4 233s 233s 233s AtomType = s[0:n] 233s 233s 233s return AtomType 233s 233s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 233s def SeitzFromJones (j,ciffile): 233s joneschrs = "123456xyz/,+- " 233s 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') 233s 233s axis = 0 233s 233s sign = 1 233s 233s inum = 0 233s 233s for i in range(0,numpy.subtract(len( j),1)+1,1): 233s c = j[i] 233s if c not in joneschrs: 233s print( 'illegal char in symmetry xyz') 233s 233s 233s if c==' ': 233s continue 233s 233s 233s if c==',': 233s axis = drel_runtime.aug_add(axis,1) 233s inum = 0 233s 233s sign = 1 233s 233s 233s elif c=='+': 233s sign = drel_runtime.drel_dot(+1,1) 233s 233s elif c=='-': 233s sign = drel_runtime.drel_dot(-1,1) 233s 233s elif c=='x': 233s s[axis,0] = sign 233s 233s elif c=='y': 233s s[axis,1] = sign 233s 233s elif c=='z': 233s s[axis,2] = sign 233s 233s else: 233s if inum==0: 233s m = int( c) 233s 233s if inum==1 and c!='/': 233s print( 'illegal num in symmetry xyz') 233s 233s 233s if inum==2: 233s n = int( c) 233s if n==5: 233s print( 'illegal translation in symmetry xyz') 233s 233s 233s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 233s 233s sign = 1 233s 233s 233s 233s inum = drel_runtime.aug_add(inum,1) 233s 233s 233s 233s 233s 233s SeitzFromJones = s 233s 233s 233s return SeitzFromJones 233s 233s Set sub_subject to space_group_symop 233s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 233s def SymEquiv (c,x,ciffile): 233s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 233s 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)) 233s 233s 233s return SymEquiv 233s 233s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 233s def Symop (n,t,ciffile): 233s d = drel_runtime.drel_add(t,5) 233s 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])) 233s 233s 233s return Symop 233s 233s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 233s def SymLat (s,ciffile): 233s if s[0]==' ': 233s v = StarList([5,5,5]) 233s 233s else: 233s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 233s 233s SymLat = numpy.subtract(v,5) 233s 233s 233s return SymLat 233s 233s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 233s def SymKey (s,ciffile): 233s if s=='.': 233s n = 1 233s 233s else: 233s n = int( s[0]) 233s 233s SymKey = n 233s 233s 233s return SymKey 233s 233s CIF_CORE3.0.06 is a DDLm dictionary 233s Import mode All applied to following frames 233s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 233s TEMPL_ATTR1.4.08 is a DDLm dictionary 233s Import mode All applied to following frames 233s [] 233s Loopable cats:[] 233s Expansion list:{} 233s Expansion cat/obj values: {} 233s Keys for categories{} 233s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 233s COM_VAL1.4.05 is a DDLm dictionary 233s Import mode All applied to following frames 233s [] 233s Loopable cats:[] 233s Expansion list:{} 233s Expansion cat/obj values: {} 233s Keys for categories{} 233s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 233s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 233s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 233s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 234s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 234s Doing full dictionary initialisation 234s Target id: _model_site.fract_xyz 234s Found explicit loop category alias: m for model_site 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: _diffrn_orient_refln.hkl 234s Found explicit loop category alias: a for diffrn_orient_refln 234s Target id: geom_angle 234s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 234s dmin = ciffile['_geom.bond_distance_min'] 234s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_model_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range1 = range(len(ciffile[__pycitems[0]])) 234s for i in __loop_range1: 234s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 234s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_model_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range2 = range(len(ciffile[__pycitems[0]])) 234s for j in __loop_range2: 234s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 234s continue 234s 234s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 234s 234s d1 = numpy.linalg.norm( v1) 234s 234s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 234s continue 234s 234s 234s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 234s 234s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_model_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range3 = range(len(ciffile[__pycitems[0]])) 234s __loop_range3 = [a for a in __loop_range3 if a > j] 234s for k in __loop_range3: 234s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 234s continue 234s 234s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 234s 234s d2 = numpy.linalg.norm( v2) 234s 234s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 234s continue 234s 234s 234s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 234s 234s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 234s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 234s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 234s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 234s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 234s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 234s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 234s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 234s 234s 234s 234s 234s 234s 234s 234s 234s Target id: _refln.f_squared_meas_su 234s Target id: _diffrn_refln.hkl 234s Found explicit loop category alias: a for diffrn_refln 234s Target id: _space_group_symop.r 234s Target id: _cell.reciprocal_vector_b 234s Found explicit loop category alias: c for cell 234s Target id: _cell.convert_uij_to_betaij 234s Found explicit loop category alias: c for cell 234s Target id: _space_group.multiplicity 234s Target id: _geom_contact.distance 234s Found explicit loop category alias: c for geom_contact 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: _refine_ls.f_calc_precision 234s Target id: _atom_sites_cartn_transform.mat_33 234s Target id: _atom_sites_cartn_transform.vector 234s Target id: _atom_sites_cartn_transform.mat_11 234s Target id: _refine_diff.density_max 234s Target id: _cell.vector_c 234s Target id: geom_contact 234s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 234s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_model_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range1 = range(len(ciffile[__pycitems[0]])) 234s for __pi1 in __loop_range1: 234s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 234s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 234s 234s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_model_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range2 = range(len(ciffile[__pycitems[0]])) 234s for __pi2 in __loop_range2: 234s if ciffile["_model_site.symop"][__pi2]!='1_555': 234s continue 234s 234s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 234s 234s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 234s 234s label = ciffile["_model_site.label"][__pi2] 234s 234s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_space_group_symop.id'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range3 = range(len(ciffile[__pycitems[0]])) 234s for ns in __loop_range3: 234s 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]) 234s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 234s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 234s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 234s tran = list( StarList([i,j,k])) 234s bxyz = drel_runtime.drel_add(axyz,tran) 234s 234s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 234s 234s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 234s 234s if dradc: 234s continue 234s 234s 234s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 234s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 234s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 234s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 234s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 234s 234s 234s 234s 234s 234s 234s 234s 234s 234s 234s 234s 234s Target id: _cell.reciprocal_length_b 234s Target id: _atom_sites_cartn_transform.mat_31 234s Target id: _space_group_symop.id 234s Target id: _atom_sites_cartn_transform.mat_21 234s Target id: _diffrn_orient_matrix.ubij 234s Found explicit loop category alias: o for diffrn_orient_matrix 234s Target id: _cell.reciprocal_angle_gamma 234s Found explicit loop category alias: c for cell 234s Target id: _geom_hbond.distance_ha 234s Found explicit loop category alias: g for geom_hbond 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: _diffrn_reflns_transf_matrix.tij 234s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 234s Target id: _model_site.type_symbol 234s Target id: _refln.a_calc 234s Target id: _atom_site.cartn_xyz 234s Found explicit loop category alias: a for atom_site 234s Target id: _refln.f_complex 234s Found explicit loop category alias: r for refln 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_type_scat 234s Target id: _cell.volume 234s Found explicit loop category alias: c for cell 234s Target id: _atom_type.key 234s Target id: _reflns_shell.d_res_limits 234s Found explicit loop category alias: s for reflns_shell 234s Target id: _model_site.cartn_xyz 234s Found explicit loop category alias: m for model_site 234s Target id: _cell.reciprocal_length_c 234s Target id: _atom_type_scat.dispersion 234s Found explicit loop category alias: s for atom_type_scat 234s Target id: _cell.atomic_mass 234s Target id: _atom_sites_cartn_transform.mat_32 234s Target id: _atom_sites_cartn_transform.mat_12 234s Target id: _cell.orthogonal_matrix 234s Found explicit loop category alias: c for cell 234s Target id: _refln.f_meas_su 234s Target id: _atom_type_scat.cromer_mann_coeffs 234s Found explicit loop category alias: t for atom_type_scat 234s Target id: _exptl_crystal_face.hkl 234s Found explicit loop category alias: f for exptl_crystal_face 234s Target id: _refln.d_spacing 234s Target id: _space_group_symop.t 234s Target id: _refln.sin_theta_over_lambda 234s Found explicit loop category alias: r for refln 234s Target id: _atom_sites_cartn_transform.mat_22 234s Target id: _display_colour.rgb 234s Found explicit loop category alias: c for display_colour 234s Target id: _atom_site.site_symmetry_multiplicity 234s Found explicit loop category alias: a for atom_site 234s Target id: _atom_site_aniso.matrix_b 234s Found explicit loop category alias: a for atom_site_aniso 234s Target id: _atom_site.fract_xyz 234s Found explicit loop category alias: a for atom_site 234s Target id: _cell.reciprocal_orthogonal_matrix 234s Target id: _geom_bond.distance 234s Found explicit loop category alias: b for geom_bond 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: _cell.reciprocal_vector_c 234s Found explicit loop category alias: c for cell 234s Target id: _refln.b_calc 234s Target id: _space_group_symop.seitz_matrix 234s Target id: _refln.a_meas 234s Target id: _atom_site_aniso.matrix_u 234s Found explicit loop category alias: a for atom_site_aniso 234s Target id: _atom_sites_fract_transform.vector 234s Found explicit loop category alias: t for atom_sites_fract_transform 234s Target id: _refine_diff.density_min 234s Target id: _atom_site_aniso.type_symbol 234s Target id: _atom_sites_cartn_transform.matrix 234s Target id: _diffrn_reflns.limit_min 234s Found explicit loop category alias: t for diffrn_reflns 234s Target id: _geom_hbond.distance_dh 234s Found explicit loop category alias: g for geom_hbond 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: geom_torsion 234s Syntax error at position 1410, line 63567 token =, value = 234s Surrounding text: .atom_site_label_1 = m1.label 234s .atom_site_label_2 *= m2.label 234s .atom_site_label_3 = m3.label 234s 234s Syntax error in method for geom_torsion; leaving as is 234s ("", 'SyntaxError()') 234s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 234s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 234s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 234s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 234s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 234s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 234s tok = call_errorfunc(self.errorfunc, errtoken, self) 234s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 234s r = errorfunc(token) 234s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 234s raise SyntaxError 234s None 234s Target id: _exptl_crystal.f_000 234s Target id: _geom_hbond.angle_dha 234s Found explicit loop category alias: a for geom_hbond 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: _model_site.radius_bond 234s Found explicit loop category alias: m for model_site 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_type 234s Target id: _reflns.limit_max 234s Found explicit loop category alias: t for reflns 234s Target id: _atom_site.tensor_beta 234s Found explicit loop category alias: a for atom_site 234s Target id: _cell.reciprocal_angle_beta 234s Found explicit loop category alias: c for cell 234s Target id: _refln.f_calc 234s Target id: _reflns.limit_min 234s Found explicit loop category alias: t for reflns 234s Target id: _exptl_crystal.density_diffrn 234s Target id: _refln.f_squared_meas 234s Target id: _atom_type_scat.hi_ang_fox_coeffs 234s Found explicit loop category alias: t for atom_type_scat 234s Target id: _geom_hbond.distance_da 234s Found explicit loop category alias: g for geom_hbond 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: model_site 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_type 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_type 234s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 234s atomlist = list() 234s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_atom_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range1 = range(len(ciffile[__pycitems[0]])) 234s for __pi1 in __loop_range1: 234s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 234s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 234s 234s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 234s 234s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 234s 234s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 234s 234s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 234s 234s 234s molelist = list() 234s dmin = ciffile['_geom.bond_distance_min'] 234s m = 0 234s n = 0 234s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 234s if m1!=0: 234s continue 234s 234s m = drel_runtime.aug_add(m,1) 234s 234s n = drel_runtime.aug_add(n,1) 234s 234s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 234s 234s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 234s 234s while True: 234s connect = "no" 234s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 234s if m2!=m: 234s continue 234s 234s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 234s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 234s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_space_group_symop.id'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range2 = range(len(ciffile[__pycitems[0]])) 234s for ns in __loop_range2: 234s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 234s bxyz,tran = Closest( axyz,a2,ciffile) 234s 234s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 234s 234s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 234s 234s if d>dmin and d %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_model_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range1 = range(len(ciffile[__pycitems[0]])) 234s for i in __loop_range1: 234s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 234s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_model_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range2 = range(len(ciffile[__pycitems[0]])) 234s for j in __loop_range2: 234s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 234s continue 234s 234s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 234s 234s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 234s continue 234s 234s 234s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 234s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 234s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 234s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 234s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 234s 234s 234s 234s 234s 234s 234s Target id: _space_group_symop.rt 234s Target id: _atom_type_scat.dispersion_imag 234s Found explicit loop category alias: q for atom_type_scat 234s Target id: _model_site.adp_matrix_beta 234s Found explicit loop category alias: m for model_site 234s Set sub_subject to atom_site 234s Set sub_subject to space_group_symop 234s Target id: _cell.vector_a 234s Target id: _cell.convert_uiso_to_uij 234s Found explicit loop category alias: c for cell 234s Target id: _refln.hkl 234s Found explicit loop category alias: r for refln 234s Target id: _refln.form_factor_table 234s Found explicit loop category alias: r for refln 234s Target id: _atom_type_scat.dispersion_real 234s Found explicit loop category alias: q for atom_type_scat 234s Target id: _refine_diff.density_rms 234s Target id: _cell.reciprocal_length_a 234s Target id: _atom_sites_cartn_transform.mat_13 234s Target id: _atom_type.number_in_cell 234s Found explicit loop category alias: t for atom_type 234s Target id: _atom_type.radius_contact 234s Target id: _atom_site.type_symbol 234s Target id: _refln.f_squared_calc 234s Target id: _cell.vector_b 234s Target id: _geom_angle.value 234s Found explicit loop category alias: a for geom_angle 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: _diffrn_standard_refln.hkl 234s Found explicit loop category alias: d for diffrn_standard_refln 234s Target id: _cell.metric_tensor 234s Found explicit loop category alias: c for cell 234s Target id: _refln.f_meas 234s Target id: _refine_ls.r_factor_all 234s Target id: _model_site.adp_eigen_system 234s Target id: _refln.intensity_calc 234s Target id: _cell.reciprocal_angle_alpha 234s Found explicit loop category alias: c for cell 234s Target id: _atom_sites_cartn_transform.mat_23 234s Target id: _exptl_crystal.colour 234s Target id: atom_type 234s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 234s typelist = list() 234s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_atom_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range1 = range(len(ciffile[__pycitems[0]])) 234s for __pi1 in __loop_range1: 234s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 234s if type not in typelist: 234s typelist = drel_runtime.aug_append(typelist,type) 234s 234s 234s 234s for type in copy(typelist): 234s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 234s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 234s 234s 235s . 235s Target id: _diffrn_reflns.limit_max 235s Found explicit loop category alias: t for diffrn_reflns 235s Target id: _atom_sites_fract_transform.matrix 235s Found explicit loop category alias: a for atom_sites_fract_transform 235s Target id: _refln.b_meas 235s Target id: _space_group.crystal_system 235s 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 }'] 235s 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 }"] 235s 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 }'] 235s 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 }'] 235s 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 }"] 235s 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 }"] 235s 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 }"] 235s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 235s def Closest (v,w,ciffile): 235s d = numpy.subtract(v,w) 235s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 235s 235s Closest = list( [drel_runtime.drel_add(v,t),t]) 235s 235s 235s return Closest 235s 235s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 235s def AtomType (s,ciffile): 235s m = len( s) 235s n = 1 235s 235s if m>1 and s[1] not in '0123456789': 235s n = 2 235s 235s 235s if m>2 and s[2] in '+-': 235s n = 3 235s 235s 235s if m>3 and s[3] in '+-': 235s n = 4 235s 235s 235s AtomType = s[0:n] 235s 235s 235s return AtomType 235s 235s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 235s def SeitzFromJones (j,ciffile): 235s joneschrs = "123456xyz/,+- " 235s 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') 235s 235s axis = 0 235s 235s sign = 1 235s 235s inum = 0 235s 235s for i in range(0,numpy.subtract(len( j),1)+1,1): 235s c = j[i] 235s if c not in joneschrs: 235s print( 'illegal char in symmetry xyz') 235s 235s 235s if c==' ': 235s continue 235s 235s 235s if c==',': 235s axis = drel_runtime.aug_add(axis,1) 235s inum = 0 235s 235s sign = 1 235s 235s 235s elif c=='+': 235s sign = drel_runtime.drel_dot(+1,1) 235s 235s elif c=='-': 235s sign = drel_runtime.drel_dot(-1,1) 235s 235s elif c=='x': 235s s[axis,0] = sign 235s 235s elif c=='y': 235s s[axis,1] = sign 235s 235s elif c=='z': 235s s[axis,2] = sign 235s 235s else: 235s if inum==0: 235s m = int( c) 235s 235s if inum==1 and c!='/': 235s print( 'illegal num in symmetry xyz') 235s 235s 235s if inum==2: 235s n = int( c) 235s if n==5: 235s print( 'illegal translation in symmetry xyz') 235s 235s 235s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 235s 235s sign = 1 235s 235s 235s 235s inum = drel_runtime.aug_add(inum,1) 235s 235s 235s 235s 235s 235s SeitzFromJones = s 235s 235s 235s return SeitzFromJones 235s 235s Set sub_subject to space_group_symop 235s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 235s def SymEquiv (c,x,ciffile): 235s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 235s 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)) 235s 235s 235s return SymEquiv 235s 235s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 235s def Symop (n,t,ciffile): 235s d = drel_runtime.drel_add(t,5) 235s 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])) 235s 235s 235s return Symop 235s 235s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 235s def SymLat (s,ciffile): 235s if s[0]==' ': 235s v = StarList([5,5,5]) 235s 235s else: 235s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 235s 235s SymLat = numpy.subtract(v,5) 235s 235s 235s return SymLat 235s 235s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 235s def SymKey (s,ciffile): 235s if s=='.': 235s n = 1 235s 235s else: 235s n = int( s[0]) 235s 235s SymKey = n 235s 235s 235s return SymKey 235s 235s CIF_CORE3.0.06 is a DDLm dictionary 235s Import mode All applied to following frames 236s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 236s TEMPL_ATTR1.4.08 is a DDLm dictionary 236s Import mode All applied to following frames 236s [] 236s Loopable cats:[] 236s Expansion list:{} 236s Expansion cat/obj values: {} 236s Keys for categories{} 236s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 236s COM_VAL1.4.05 is a DDLm dictionary 236s Import mode All applied to following frames 236s [] 236s Loopable cats:[] 236s Expansion list:{} 236s Expansion cat/obj values: {} 236s Keys for categories{} 236s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 236s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 236s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 236s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 236s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 236s Doing full dictionary initialisation 236s Target id: _model_site.fract_xyz 236s Found explicit loop category alias: m for model_site 236s Found category used as item tag: subscribing 236s Set sub_subject to atom_site 236s Target id: _diffrn_orient_refln.hkl 236s Found explicit loop category alias: a for diffrn_orient_refln 236s Target id: geom_angle 236s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 236s dmin = ciffile['_geom.bond_distance_min'] 236s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 236s print('names in cat = %s' % repr(__pyallitems)) 236s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 236s print('names in cat -> %s' % repr(__pycitems)) 236s if len(__pycitems)==0: 236s __pydummy = ciffile['_model_site.label'] 236s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 236s print('After category creation, names in cat ->' + repr(__pycitems)) 236s 236s __loop_range1 = range(len(ciffile[__pycitems[0]])) 236s for i in __loop_range1: 236s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 236s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 236s print('names in cat = %s' % repr(__pyallitems)) 236s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 236s print('names in cat -> %s' % repr(__pycitems)) 236s if len(__pycitems)==0: 236s __pydummy = ciffile['_model_site.label'] 236s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 236s print('After category creation, names in cat ->' + repr(__pycitems)) 236s 236s __loop_range2 = range(len(ciffile[__pycitems[0]])) 236s for j in __loop_range2: 236s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 236s continue 236s 236s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 236s 236s d1 = numpy.linalg.norm( v1) 236s 236s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 236s continue 236s 236s 236s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 236s 236s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 236s print('names in cat = %s' % repr(__pyallitems)) 236s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 236s print('names in cat -> %s' % repr(__pycitems)) 236s if len(__pycitems)==0: 236s __pydummy = ciffile['_model_site.label'] 236s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 236s print('After category creation, names in cat ->' + repr(__pycitems)) 236s 236s __loop_range3 = range(len(ciffile[__pycitems[0]])) 236s __loop_range3 = [a for a in __loop_range3 if a > j] 236s for k in __loop_range3: 236s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 236s continue 236s 236s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 236s 236s d2 = numpy.linalg.norm( v2) 236s 236s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 236s continue 236s 236s 236s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 236s 236s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 236s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 236s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 236s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 236s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 236s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 236s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 236s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 236s 236s 236s 236s 236s 236s 236s 236s 236s Target id: _refln.f_squared_meas_su 236s Target id: _diffrn_refln.hkl 236s Found explicit loop category alias: a for diffrn_refln 236s Target id: _space_group_symop.r 236s Target id: _cell.reciprocal_vector_b 236s Found explicit loop category alias: c for cell 236s Target id: _cell.convert_uij_to_betaij 236s Found explicit loop category alias: c for cell 236s Target id: _space_group.multiplicity 236s Target id: _geom_contact.distance 236s Found explicit loop category alias: c for geom_contact 236s Found category used as item tag: subscribing 236s Set sub_subject to atom_site 236s Target id: _refine_ls.f_calc_precision 236s Target id: _atom_sites_cartn_transform.mat_33 236s Target id: _atom_sites_cartn_transform.vector 236s Target id: _atom_sites_cartn_transform.mat_11 236s Target id: _refine_diff.density_max 236s Target id: _cell.vector_c 236s Target id: geom_contact 236s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 236s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 236s print('names in cat = %s' % repr(__pyallitems)) 236s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 236s print('names in cat -> %s' % repr(__pycitems)) 236s if len(__pycitems)==0: 236s __pydummy = ciffile['_model_site.label'] 236s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 236s print('After category creation, names in cat ->' + repr(__pycitems)) 236s 236s __loop_range1 = range(len(ciffile[__pycitems[0]])) 236s for __pi1 in __loop_range1: 236s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 236s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 236s 236s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 236s print('names in cat = %s' % repr(__pyallitems)) 236s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 236s print('names in cat -> %s' % repr(__pycitems)) 236s if len(__pycitems)==0: 236s __pydummy = ciffile['_model_site.label'] 236s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 236s print('After category creation, names in cat ->' + repr(__pycitems)) 236s 236s __loop_range2 = range(len(ciffile[__pycitems[0]])) 236s for __pi2 in __loop_range2: 236s if ciffile["_model_site.symop"][__pi2]!='1_555': 236s continue 236s 236s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 236s 236s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 236s 236s label = ciffile["_model_site.label"][__pi2] 236s 236s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 236s print('names in cat = %s' % repr(__pyallitems)) 236s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 236s print('names in cat -> %s' % repr(__pycitems)) 236s if len(__pycitems)==0: 236s __pydummy = ciffile['_space_group_symop.id'] 236s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 236s print('After category creation, names in cat ->' + repr(__pycitems)) 236s 236s __loop_range3 = range(len(ciffile[__pycitems[0]])) 236s for ns in __loop_range3: 236s 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]) 236s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 236s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 236s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 236s tran = list( StarList([i,j,k])) 236s bxyz = drel_runtime.drel_add(axyz,tran) 236s 236s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 236s 236s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 236s 236s if dradc: 236s continue 236s 236s 236s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 236s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 236s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 236s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 236s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 236s 236s 236s 236s 236s 236s 236s 236s 236s 236s 236s 236s 236s Target id: _cell.reciprocal_length_b 236s Target id: _atom_sites_cartn_transform.mat_31 236s Target id: _space_group_symop.id 236s Target id: _atom_sites_cartn_transform.mat_21 236s Target id: _diffrn_orient_matrix.ubij 236s Found explicit loop category alias: o for diffrn_orient_matrix 236s Target id: _cell.reciprocal_angle_gamma 236s Found explicit loop category alias: c for cell 236s Target id: _geom_hbond.distance_ha 236s Found explicit loop category alias: g for geom_hbond 236s Found category used as item tag: subscribing 236s Set sub_subject to atom_site 236s Found category used as item tag: subscribing 236s Set sub_subject to atom_site 236s Target id: _diffrn_reflns_transf_matrix.tij 236s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 236s Target id: _model_site.type_symbol 236s Target id: _refln.a_calc 236s Target id: _atom_site.cartn_xyz 236s Found explicit loop category alias: a for atom_site 236s Target id: _refln.f_complex 236s Found explicit loop category alias: r for refln 236s Found category used as item tag: subscribing 236s Set sub_subject to atom_type_scat 236s Target id: _cell.volume 236s Found explicit loop category alias: c for cell 236s Target id: _atom_type.key 236s Target id: _reflns_shell.d_res_limits 236s Found explicit loop category alias: s for reflns_shell 236s Target id: _model_site.cartn_xyz 236s Found explicit loop category alias: m for model_site 236s Target id: _cell.reciprocal_length_c 236s Target id: _atom_type_scat.dispersion 236s Found explicit loop category alias: s for atom_type_scat 236s Target id: _cell.atomic_mass 236s Target id: _atom_sites_cartn_transform.mat_32 236s Target id: _atom_sites_cartn_transform.mat_12 236s Target id: _cell.orthogonal_matrix 236s Found explicit loop category alias: c for cell 236s Target id: _refln.f_meas_su 236s Target id: _atom_type_scat.cromer_mann_coeffs 236s Found explicit loop category alias: t for atom_type_scat 236s Target id: _exptl_crystal_face.hkl 236s Found explicit loop category alias: f for exptl_crystal_face 236s Target id: _refln.d_spacing 236s Target id: _space_group_symop.t 236s Target id: _refln.sin_theta_over_lambda 236s Found explicit loop category alias: r for refln 236s Target id: _atom_sites_cartn_transform.mat_22 236s Target id: _display_colour.rgb 236s Found explicit loop category alias: c for display_colour 236s Target id: _atom_site.site_symmetry_multiplicity 236s Found explicit loop category alias: a for atom_site 236s Target id: _atom_site_aniso.matrix_b 236s Found explicit loop category alias: a for atom_site_aniso 236s Target id: _atom_site.fract_xyz 236s Found explicit loop category alias: a for atom_site 236s Target id: _cell.reciprocal_orthogonal_matrix 236s Target id: _geom_bond.distance 236s Found explicit loop category alias: b for geom_bond 236s Found category used as item tag: subscribing 236s Set sub_subject to atom_site 236s Target id: _cell.reciprocal_vector_c 236s Found explicit loop category alias: c for cell 236s Target id: _refln.b_calc 236s Target id: _space_group_symop.seitz_matrix 236s Target id: _refln.a_meas 236s Target id: _atom_site_aniso.matrix_u 236s Found explicit loop category alias: a for atom_site_aniso 236s Target id: _atom_sites_fract_transform.vector 236s Found explicit loop category alias: t for atom_sites_fract_transform 236s Target id: _refine_diff.density_min 236s Target id: _atom_site_aniso.type_symbol 236s Target id: _atom_sites_cartn_transform.matrix 236s Target id: _diffrn_reflns.limit_min 236s Found explicit loop category alias: t for diffrn_reflns 236s Target id: _geom_hbond.distance_dh 236s Found explicit loop category alias: g for geom_hbond 236s Found category used as item tag: subscribing 236s Set sub_subject to atom_site 236s Found category used as item tag: subscribing 236s Set sub_subject to atom_site 236s Target id: geom_torsion 236s Syntax error at position 1410, line 69621 token =, value = 236s Surrounding text: .atom_site_label_1 = m1.label 236s .atom_site_label_2 *= m2.label 236s .atom_site_label_3 = m3.label 236s 236s Syntax error in method for geom_torsion; leaving as is 236s ("", 'SyntaxError()') 236s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 236s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 236s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 236s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 236s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 236s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 236s tok = call_errorfunc(self.errorfunc, errtoken, self) 236s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 236s r = errorfunc(token) 236s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 236s raise SyntaxError 236s None 236s Target id: _exptl_crystal.f_000 236s Target id: _geom_hbond.angle_dha 236s Found explicit loop category alias: a for geom_hbond 236s Found category used as item tag: subscribing 236s Set sub_subject to atom_site 236s Target id: _model_site.radius_bond 236s Found explicit loop category alias: m for model_site 236s Found category used as item tag: subscribing 236s Set sub_subject to atom_type 236s Target id: _reflns.limit_max 236s Found explicit loop category alias: t for reflns 236s Target id: _atom_site.tensor_beta 236s Found explicit loop category alias: a for atom_site 236s Target id: _cell.reciprocal_angle_beta 236s Found explicit loop category alias: c for cell 236s Target id: _refln.f_calc 236s Target id: _reflns.limit_min 236s Found explicit loop category alias: t for reflns 236s Target id: _exptl_crystal.density_diffrn 236s Target id: _refln.f_squared_meas 236s Target id: _atom_type_scat.hi_ang_fox_coeffs 236s Found explicit loop category alias: t for atom_type_scat 236s Target id: _geom_hbond.distance_da 236s Found explicit loop category alias: g for geom_hbond 236s Found category used as item tag: subscribing 236s Set sub_subject to atom_site 236s Found category used as item tag: subscribing 236s Set sub_subject to atom_site 236s Target id: model_site 236s Found category used as item tag: subscribing 236s Set sub_subject to atom_type 236s Found category used as item tag: subscribing 236s Set sub_subject to atom_type 236s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 236s atomlist = list() 236s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 236s print('names in cat = %s' % repr(__pyallitems)) 236s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 236s print('names in cat -> %s' % repr(__pycitems)) 236s if len(__pycitems)==0: 236s __pydummy = ciffile['_atom_site.label'] 236s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 236s print('After category creation, names in cat ->' + repr(__pycitems)) 236s 236s __loop_range1 = range(len(ciffile[__pycitems[0]])) 236s for __pi1 in __loop_range1: 236s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 236s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 236s 236s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 236s 236s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 236s 236s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 236s 236s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 236s 236s 236s molelist = list() 236s dmin = ciffile['_geom.bond_distance_min'] 236s m = 0 236s n = 0 236s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 236s if m1!=0: 236s continue 236s 236s m = drel_runtime.aug_add(m,1) 236s 236s n = drel_runtime.aug_add(n,1) 236s 236s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 236s 236s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 236s 236s while True: 236s connect = "no" 236s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 236s if m2!=m: 236s continue 236s 236s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 236s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 236s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 236s print('names in cat = %s' % repr(__pyallitems)) 236s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 236s print('names in cat -> %s' % repr(__pycitems)) 236s if len(__pycitems)==0: 236s __pydummy = ciffile['_space_group_symop.id'] 236s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 236s print('After category creation, names in cat ->' + repr(__pycitems)) 236s 236s __loop_range2 = range(len(ciffile[__pycitems[0]])) 236s for ns in __loop_range2: 236s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 236s bxyz,tran = Closest( axyz,a2,ciffile) 236s 236s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 236s 236s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 236s 236s if d>dmin and d %s' % repr(__pycitems)) 236s if len(__pycitems)==0: 236s __pydummy = ciffile['_model_site.label'] 236s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 236s print('After category creation, names in cat ->' + repr(__pycitems)) 236s 236s __loop_range1 = range(len(ciffile[__pycitems[0]])) 236s for i in __loop_range1: 236s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 236s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 236s print('names in cat = %s' % repr(__pyallitems)) 236s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 236s print('names in cat -> %s' % repr(__pycitems)) 236s if len(__pycitems)==0: 236s __pydummy = ciffile['_model_site.label'] 236s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 236s print('After category creation, names in cat ->' + repr(__pycitems)) 236s 236s __loop_range2 = range(len(ciffile[__pycitems[0]])) 236s for j in __loop_range2: 236s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 236s continue 236s 236s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 236s 236s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 236s continue 236s 236s 236s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 236s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 236s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 236s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 236s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 236s 236s 236s 236s 236s 236s 236s Target id: _space_group_symop.rt 236s Target id: _atom_type_scat.dispersion_imag 236s Found explicit loop category alias: q for atom_type_scat 236s Target id: _model_site.adp_matrix_beta 236s Found explicit loop category alias: m for model_site 236s Set sub_subject to atom_site 236s Set sub_subject to space_group_symop 236s Target id: _cell.vector_a 236s Target id: _cell.convert_uiso_to_uij 236s Found explicit loop category alias: c for cell 236s Target id: _refln.hkl 236s Found explicit loop category alias: r for refln 236s Target id: _refln.form_factor_table 236s Found explicit loop category alias: r for refln 236s Target id: _atom_type_scat.dispersion_real 236s Found explicit loop category alias: q for atom_type_scat 236s Target id: _refine_diff.density_rms 236s Target id: _cell.reciprocal_length_a 236s Target id: _atom_sites_cartn_transform.mat_13 236s Target id: _atom_type.number_in_cell 236s Found explicit loop category alias: t for atom_type 236s Target id: _atom_type.radius_contact 236s Target id: _atom_site.type_symbol 236s Target id: _refln.f_squared_calc 236s Target id: _cell.vector_b 236s Target id: _geom_angle.value 236s Found explicit loop category alias: a for geom_angle 236s Found category used as item tag: subscribing 236s Set sub_subject to atom_site 236s Target id: _diffrn_standard_refln.hkl 236s Found explicit loop category alias: d for diffrn_standard_refln 236s Target id: _cell.metric_tensor 236s Found explicit loop category alias: c for cell 236s Target id: _refln.f_meas 236s Target id: _refine_ls.r_factor_all 236s Target id: _model_site.adp_eigen_system 236s Target id: _refln.intensity_calc 236s Target id: _cell.reciprocal_angle_alpha 236s Found explicit loop category alias: c for cell 236s Target id: _atom_sites_cartn_transform.mat_23 236s Target id: _exptl_crystal.colour 236s Target id: atom_type 236s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 236s typelist = list() 236s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 236s print('names in cat = %s' % repr(__pyallitems)) 236s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 236s print('names in cat -> %s' % repr(__pycitems)) 236s if len(__pycitems)==0: 236s __pydummy = ciffile['_atom_site.label'] 236s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 236s print('After category creation, names in cat ->' + repr(__pycitems)) 236s 236s __loop_range1 = range(len(ciffile[__pycitems[0]])) 236s for __pi1 in __loop_range1: 236s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 236s if type not in typelist: 236s typelist = drel_runtime.aug_append(typelist,type) 236s 236s 236s 236s for type in copy(typelist): 236s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 236s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 236s 236s 238s . 238s Target id: _diffrn_reflns.limit_max 238s Found explicit loop category alias: t for diffrn_reflns 238s Target id: _atom_sites_fract_transform.matrix 238s Found explicit loop category alias: a for atom_sites_fract_transform 238s Target id: _refln.b_meas 238s Target id: _space_group.crystal_system 238s 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 }'] 238s 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 }"] 238s 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 }'] 238s 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 }'] 238s 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 }"] 238s 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 }"] 238s 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 }"] 238s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 238s def Closest (v,w,ciffile): 238s d = numpy.subtract(v,w) 238s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 238s 238s Closest = list( [drel_runtime.drel_add(v,t),t]) 238s 238s 238s return Closest 238s 238s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 238s def AtomType (s,ciffile): 238s m = len( s) 238s n = 1 238s 238s if m>1 and s[1] not in '0123456789': 238s n = 2 238s 238s 238s if m>2 and s[2] in '+-': 238s n = 3 238s 238s 238s if m>3 and s[3] in '+-': 238s n = 4 238s 238s 238s AtomType = s[0:n] 238s 238s 238s return AtomType 238s 238s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 238s def SeitzFromJones (j,ciffile): 238s joneschrs = "123456xyz/,+- " 238s 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') 238s 238s axis = 0 238s 238s sign = 1 238s 238s inum = 0 238s 238s for i in range(0,numpy.subtract(len( j),1)+1,1): 238s c = j[i] 238s if c not in joneschrs: 238s print( 'illegal char in symmetry xyz') 238s 238s 238s if c==' ': 238s continue 238s 238s 238s if c==',': 238s axis = drel_runtime.aug_add(axis,1) 238s inum = 0 238s 238s sign = 1 238s 238s 238s elif c=='+': 238s sign = drel_runtime.drel_dot(+1,1) 238s 238s elif c=='-': 238s sign = drel_runtime.drel_dot(-1,1) 238s 238s elif c=='x': 238s s[axis,0] = sign 238s 238s elif c=='y': 238s s[axis,1] = sign 238s 238s elif c=='z': 238s s[axis,2] = sign 238s 238s else: 238s if inum==0: 238s m = int( c) 238s 238s if inum==1 and c!='/': 238s print( 'illegal num in symmetry xyz') 238s 238s 238s if inum==2: 238s n = int( c) 238s if n==5: 238s print( 'illegal translation in symmetry xyz') 238s 238s 238s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 238s 238s sign = 1 238s 238s 238s 238s inum = drel_runtime.aug_add(inum,1) 238s 238s 238s 238s 238s 238s SeitzFromJones = s 238s 238s 238s return SeitzFromJones 238s 238s Set sub_subject to space_group_symop 238s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 238s def SymEquiv (c,x,ciffile): 238s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 238s 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)) 238s 238s 238s return SymEquiv 238s 238s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 238s def Symop (n,t,ciffile): 238s d = drel_runtime.drel_add(t,5) 238s 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])) 238s 238s 238s return Symop 238s 238s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 238s def SymLat (s,ciffile): 238s if s[0]==' ': 238s v = StarList([5,5,5]) 238s 238s else: 238s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 238s 238s SymLat = numpy.subtract(v,5) 238s 238s 238s return SymLat 238s 238s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 238s def SymKey (s,ciffile): 238s if s=='.': 238s n = 1 238s 238s else: 238s n = int( s[0]) 238s 238s SymKey = n 238s 238s 238s return SymKey 238s 238s CIF_CORE3.0.06 is a DDLm dictionary 238s Import mode All applied to following frames 239s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 239s TEMPL_ATTR1.4.08 is a DDLm dictionary 239s Import mode All applied to following frames 239s [] 239s Loopable cats:[] 239s Expansion list:{} 239s Expansion cat/obj values: {} 239s Keys for categories{} 239s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 239s COM_VAL1.4.05 is a DDLm dictionary 239s Import mode All applied to following frames 239s [] 239s Loopable cats:[] 239s Expansion list:{} 239s Expansion cat/obj values: {} 239s Keys for categories{} 239s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 239s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 239s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 239s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 239s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 239s Doing full dictionary initialisation 239s Target id: _model_site.fract_xyz 239s Found explicit loop category alias: m for model_site 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Target id: _diffrn_orient_refln.hkl 239s Found explicit loop category alias: a for diffrn_orient_refln 239s Target id: geom_angle 239s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 239s dmin = ciffile['_geom.bond_distance_min'] 239s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 239s print('names in cat = %s' % repr(__pyallitems)) 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('names in cat -> %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_model_site.label'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range1 = range(len(ciffile[__pycitems[0]])) 239s for i in __loop_range1: 239s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 239s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 239s print('names in cat = %s' % repr(__pyallitems)) 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('names in cat -> %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_model_site.label'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range2 = range(len(ciffile[__pycitems[0]])) 239s for j in __loop_range2: 239s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 239s continue 239s 239s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 239s 239s d1 = numpy.linalg.norm( v1) 239s 239s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 239s continue 239s 239s 239s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 239s 239s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 239s print('names in cat = %s' % repr(__pyallitems)) 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('names in cat -> %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_model_site.label'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range3 = range(len(ciffile[__pycitems[0]])) 239s __loop_range3 = [a for a in __loop_range3 if a > j] 239s for k in __loop_range3: 239s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 239s continue 239s 239s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 239s 239s d2 = numpy.linalg.norm( v2) 239s 239s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 239s continue 239s 239s 239s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 239s 239s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 239s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 239s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 239s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 239s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 239s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 239s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 239s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 239s 239s 239s 239s 239s 239s 239s 239s 239s Target id: _refln.f_squared_meas_su 239s Target id: _diffrn_refln.hkl 239s Found explicit loop category alias: a for diffrn_refln 239s Target id: _space_group_symop.r 239s Target id: _cell.reciprocal_vector_b 239s Found explicit loop category alias: c for cell 239s Target id: _cell.convert_uij_to_betaij 239s Found explicit loop category alias: c for cell 239s Target id: _space_group.multiplicity 239s Target id: _geom_contact.distance 239s Found explicit loop category alias: c for geom_contact 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Target id: _refine_ls.f_calc_precision 239s Target id: _atom_sites_cartn_transform.mat_33 239s Target id: _atom_sites_cartn_transform.vector 239s Target id: _atom_sites_cartn_transform.mat_11 239s Target id: _refine_diff.density_max 239s Target id: _cell.vector_c 239s Target id: geom_contact 239s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 239s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 239s print('names in cat = %s' % repr(__pyallitems)) 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('names in cat -> %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_model_site.label'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range1 = range(len(ciffile[__pycitems[0]])) 239s for __pi1 in __loop_range1: 239s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 239s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 239s 239s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 239s print('names in cat = %s' % repr(__pyallitems)) 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('names in cat -> %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_model_site.label'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range2 = range(len(ciffile[__pycitems[0]])) 239s for __pi2 in __loop_range2: 239s if ciffile["_model_site.symop"][__pi2]!='1_555': 239s continue 239s 239s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 239s 239s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 239s 239s label = ciffile["_model_site.label"][__pi2] 239s 239s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 239s print('names in cat = %s' % repr(__pyallitems)) 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('names in cat -> %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_space_group_symop.id'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range3 = range(len(ciffile[__pycitems[0]])) 239s for ns in __loop_range3: 239s 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]) 239s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 239s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 239s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 239s tran = list( StarList([i,j,k])) 239s bxyz = drel_runtime.drel_add(axyz,tran) 239s 239s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 239s 239s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 239s 239s if dradc: 239s continue 239s 239s 239s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 239s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 239s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 239s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 239s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 239s 239s 239s 239s 239s 239s 239s 239s 239s 239s 239s 239s 239s Target id: _cell.reciprocal_length_b 239s Target id: _atom_sites_cartn_transform.mat_31 239s Target id: _space_group_symop.id 239s Target id: _atom_sites_cartn_transform.mat_21 239s Target id: _diffrn_orient_matrix.ubij 239s Found explicit loop category alias: o for diffrn_orient_matrix 239s Target id: _cell.reciprocal_angle_gamma 239s Found explicit loop category alias: c for cell 239s Target id: _geom_hbond.distance_ha 239s Found explicit loop category alias: g for geom_hbond 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Target id: _diffrn_reflns_transf_matrix.tij 239s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 239s Target id: _model_site.type_symbol 239s Target id: _refln.a_calc 239s Target id: _atom_site.cartn_xyz 239s Found explicit loop category alias: a for atom_site 239s Target id: _refln.f_complex 239s Found explicit loop category alias: r for refln 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_type_scat 239s Target id: _cell.volume 239s Found explicit loop category alias: c for cell 239s Target id: _atom_type.key 239s Target id: _reflns_shell.d_res_limits 239s Found explicit loop category alias: s for reflns_shell 239s Target id: _model_site.cartn_xyz 239s Found explicit loop category alias: m for model_site 239s Target id: _cell.reciprocal_length_c 239s Target id: _atom_type_scat.dispersion 239s Found explicit loop category alias: s for atom_type_scat 239s Target id: _cell.atomic_mass 239s Target id: _atom_sites_cartn_transform.mat_32 239s Target id: _atom_sites_cartn_transform.mat_12 239s Target id: _cell.orthogonal_matrix 239s Found explicit loop category alias: c for cell 239s Target id: _refln.f_meas_su 239s Target id: _atom_type_scat.cromer_mann_coeffs 239s Found explicit loop category alias: t for atom_type_scat 239s Target id: _exptl_crystal_face.hkl 239s Found explicit loop category alias: f for exptl_crystal_face 239s Target id: _refln.d_spacing 239s Target id: _space_group_symop.t 239s Target id: _refln.sin_theta_over_lambda 239s Found explicit loop category alias: r for refln 239s Target id: _atom_sites_cartn_transform.mat_22 239s Target id: _display_colour.rgb 239s Found explicit loop category alias: c for display_colour 239s Target id: _atom_site.site_symmetry_multiplicity 239s Found explicit loop category alias: a for atom_site 239s Target id: _atom_site_aniso.matrix_b 239s Found explicit loop category alias: a for atom_site_aniso 239s Target id: _atom_site.fract_xyz 239s Found explicit loop category alias: a for atom_site 239s Target id: _cell.reciprocal_orthogonal_matrix 239s Target id: _geom_bond.distance 239s Found explicit loop category alias: b for geom_bond 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Target id: _cell.reciprocal_vector_c 239s Found explicit loop category alias: c for cell 239s Target id: _refln.b_calc 239s Target id: _space_group_symop.seitz_matrix 239s Target id: _refln.a_meas 239s Target id: _atom_site_aniso.matrix_u 239s Found explicit loop category alias: a for atom_site_aniso 239s Target id: _atom_sites_fract_transform.vector 239s Found explicit loop category alias: t for atom_sites_fract_transform 239s Target id: _refine_diff.density_min 239s Target id: _atom_site_aniso.type_symbol 239s Target id: _atom_sites_cartn_transform.matrix 239s Target id: _diffrn_reflns.limit_min 239s Found explicit loop category alias: t for diffrn_reflns 239s Target id: _geom_hbond.distance_dh 239s Found explicit loop category alias: g for geom_hbond 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Target id: geom_torsion 239s Syntax error at position 1410, line 75675 token =, value = 239s Surrounding text: .atom_site_label_1 = m1.label 239s .atom_site_label_2 *= m2.label 239s .atom_site_label_3 = m3.label 239s 239s Syntax error in method for geom_torsion; leaving as is 239s ("", 'SyntaxError()') 239s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 239s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 239s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 239s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 239s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 239s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 239s tok = call_errorfunc(self.errorfunc, errtoken, self) 239s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 239s r = errorfunc(token) 239s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 239s raise SyntaxError 239s None 239s Target id: _exptl_crystal.f_000 239s Target id: _geom_hbond.angle_dha 239s Found explicit loop category alias: a for geom_hbond 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Target id: _model_site.radius_bond 239s Found explicit loop category alias: m for model_site 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_type 239s Target id: _reflns.limit_max 239s Found explicit loop category alias: t for reflns 239s Target id: _atom_site.tensor_beta 239s Found explicit loop category alias: a for atom_site 239s Target id: _cell.reciprocal_angle_beta 239s Found explicit loop category alias: c for cell 239s Target id: _refln.f_calc 239s Target id: _reflns.limit_min 239s Found explicit loop category alias: t for reflns 239s Target id: _exptl_crystal.density_diffrn 239s Target id: _refln.f_squared_meas 239s Target id: _atom_type_scat.hi_ang_fox_coeffs 239s Found explicit loop category alias: t for atom_type_scat 239s Target id: _geom_hbond.distance_da 239s Found explicit loop category alias: g for geom_hbond 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Target id: model_site 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_type 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_type 239s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 239s atomlist = list() 239s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 239s print('names in cat = %s' % repr(__pyallitems)) 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('names in cat -> %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_atom_site.label'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range1 = range(len(ciffile[__pycitems[0]])) 239s for __pi1 in __loop_range1: 239s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 239s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 239s 239s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 239s 239s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 239s 239s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 239s 239s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 239s 239s 239s molelist = list() 239s dmin = ciffile['_geom.bond_distance_min'] 239s m = 0 239s n = 0 239s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 239s if m1!=0: 239s continue 239s 239s m = drel_runtime.aug_add(m,1) 239s 239s n = drel_runtime.aug_add(n,1) 239s 239s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 239s 239s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 239s 239s while True: 239s connect = "no" 239s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 239s if m2!=m: 239s continue 239s 239s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 239s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 239s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 239s print('names in cat = %s' % repr(__pyallitems)) 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('names in cat -> %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_space_group_symop.id'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range2 = range(len(ciffile[__pycitems[0]])) 239s for ns in __loop_range2: 239s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 239s bxyz,tran = Closest( axyz,a2,ciffile) 239s 239s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 239s 239s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 239s 239s if d>dmin and d %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_model_site.label'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range1 = range(len(ciffile[__pycitems[0]])) 239s for i in __loop_range1: 239s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 239s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 239s print('names in cat = %s' % repr(__pyallitems)) 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('names in cat -> %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_model_site.label'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range2 = range(len(ciffile[__pycitems[0]])) 239s for j in __loop_range2: 239s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 239s continue 239s 239s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 239s 239s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 239s continue 239s 239s 239s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 239s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 239s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 239s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 239s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 239s 239s 239s 239s 239s 239s 239s Target id: _space_group_symop.rt 239s Target id: _atom_type_scat.dispersion_imag 239s Found explicit loop category alias: q for atom_type_scat 239s Target id: _model_site.adp_matrix_beta 239s Found explicit loop category alias: m for model_site 239s Set sub_subject to atom_site 239s Set sub_subject to space_group_symop 239s Target id: _cell.vector_a 239s Target id: _cell.convert_uiso_to_uij 239s Found explicit loop category alias: c for cell 239s Target id: _refln.hkl 239s Found explicit loop category alias: r for refln 239s Target id: _refln.form_factor_table 239s Found explicit loop category alias: r for refln 239s Target id: _atom_type_scat.dispersion_real 239s Found explicit loop category alias: q for atom_type_scat 239s Target id: _refine_diff.density_rms 239s Target id: _cell.reciprocal_length_a 239s Target id: _atom_sites_cartn_transform.mat_13 239s Target id: _atom_type.number_in_cell 239s Found explicit loop category alias: t for atom_type 239s Target id: _atom_type.radius_contact 239s Target id: _atom_site.type_symbol 239s Target id: _refln.f_squared_calc 239s Target id: _cell.vector_b 239s Target id: _geom_angle.value 239s Found explicit loop category alias: a for geom_angle 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Target id: _diffrn_standard_refln.hkl 239s Found explicit loop category alias: d for diffrn_standard_refln 239s Target id: _cell.metric_tensor 239s Found explicit loop category alias: c for cell 239s Target id: _refln.f_meas 239s Target id: _refine_ls.r_factor_all 239s Target id: _model_site.adp_eigen_system 239s Target id: _refln.intensity_calc 239s Target id: _cell.reciprocal_angle_alpha 239s Found explicit loop category alias: c for cell 239s Target id: _atom_sites_cartn_transform.mat_23 239s Target id: _exptl_crystal.colour 239s Target id: atom_type 239s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 239s typelist = list() 239s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 239s print('names in cat = %s' % repr(__pyallitems)) 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('names in cat -> %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_atom_site.label'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range1 = range(len(ciffile[__pycitems[0]])) 239s for __pi1 in __loop_range1: 239s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 239s if type not in typelist: 239s typelist = drel_runtime.aug_append(typelist,type) 239s 239s 239s 239s for type in copy(typelist): 239s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 239s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 239s 239s 239s .s 239s Target id: _diffrn_reflns.limit_max 239s Found explicit loop category alias: t for diffrn_reflns 239s Target id: _atom_sites_fract_transform.matrix 239s Found explicit loop category alias: a for atom_sites_fract_transform 239s Target id: _refln.b_meas 239s Target id: _space_group.crystal_system 239s 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 }'] 239s 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 }"] 239s 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 }'] 239s 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 }'] 239s 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 }"] 239s 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 }"] 239s 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 }"] 239s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 239s def Closest (v,w,ciffile): 239s d = numpy.subtract(v,w) 239s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 239s 239s Closest = list( [drel_runtime.drel_add(v,t),t]) 239s 239s 239s return Closest 239s 239s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 239s def AtomType (s,ciffile): 239s m = len( s) 239s n = 1 239s 239s if m>1 and s[1] not in '0123456789': 239s n = 2 239s 239s 239s if m>2 and s[2] in '+-': 239s n = 3 239s 239s 239s if m>3 and s[3] in '+-': 239s n = 4 239s 239s 239s AtomType = s[0:n] 239s 239s 239s return AtomType 239s 239s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 239s def SeitzFromJones (j,ciffile): 239s joneschrs = "123456xyz/,+- " 239s 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') 239s 239s axis = 0 239s 239s sign = 1 239s 239s inum = 0 239s 239s for i in range(0,numpy.subtract(len( j),1)+1,1): 239s c = j[i] 239s if c not in joneschrs: 239s print( 'illegal char in symmetry xyz') 239s 239s 239s if c==' ': 239s continue 239s 239s 239s if c==',': 239s axis = drel_runtime.aug_add(axis,1) 239s inum = 0 239s 239s sign = 1 239s 239s 239s elif c=='+': 239s sign = drel_runtime.drel_dot(+1,1) 239s 239s elif c=='-': 239s sign = drel_runtime.drel_dot(-1,1) 239s 239s elif c=='x': 239s s[axis,0] = sign 239s 239s elif c=='y': 239s s[axis,1] = sign 239s 239s elif c=='z': 239s s[axis,2] = sign 239s 239s else: 239s if inum==0: 239s m = int( c) 239s 239s if inum==1 and c!='/': 239s print( 'illegal num in symmetry xyz') 239s 239s 239s if inum==2: 239s n = int( c) 239s if n==5: 239s print( 'illegal translation in symmetry xyz') 239s 239s 239s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 239s 239s sign = 1 239s 239s 239s 239s inum = drel_runtime.aug_add(inum,1) 239s 239s 239s 239s 239s 239s SeitzFromJones = s 239s 239s 239s return SeitzFromJones 239s 239s Set sub_subject to space_group_symop 239s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 239s def SymEquiv (c,x,ciffile): 239s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 239s 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)) 239s 239s 239s return SymEquiv 239s 239s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 239s def Symop (n,t,ciffile): 239s d = drel_runtime.drel_add(t,5) 239s 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])) 239s 239s 239s return Symop 239s 239s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 239s def SymLat (s,ciffile): 239s if s[0]==' ': 239s v = StarList([5,5,5]) 239s 239s else: 239s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 239s 239s SymLat = numpy.subtract(v,5) 239s 239s 239s return SymLat 239s 239s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 239s def SymKey (s,ciffile): 239s if s=='.': 239s n = 1 239s 239s else: 239s n = int( s[0]) 239s 239s SymKey = n 239s 239s 239s return SymKey 239s 239s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 239s _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)'] 239s _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)'] 239s _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)'] 239s _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)'] 241s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 241s _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'] 241s Keyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000'] 241s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _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)'] 241s _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)'] 241s _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)'] 241s _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)'] 241s _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)'] 241s _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)'] 241s Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)'] 241s CIF_CORE3.0.06 is a DDLm dictionary 241s Import mode All applied to following frames 241s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 241s TEMPL_ATTR1.4.08 is a DDLm dictionary 241s Import mode All applied to following frames 241s [] 241s Loopable cats:[] 241s Expansion list:{} 241s Expansion cat/obj values: {} 241s Keys for categories{} 242s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 242s COM_VAL1.4.05 is a DDLm dictionary 242s Import mode All applied to following frames 242s [] 242s Loopable cats:[] 242s Expansion list:{} 242s Expansion cat/obj values: {} 242s Keys for categories{} 242s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 242s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 242s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 242s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 242s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 242s Doing full dictionary initialisation 242s Target id: _model_site.fract_xyz 242s Found explicit loop category alias: m for model_site 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_site 242s Target id: _diffrn_orient_refln.hkl 242s Found explicit loop category alias: a for diffrn_orient_refln 242s Target id: geom_angle 242s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 242s dmin = ciffile['_geom.bond_distance_min'] 242s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 242s print('names in cat = %s' % repr(__pyallitems)) 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('names in cat -> %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_model_site.label'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range1 = range(len(ciffile[__pycitems[0]])) 242s for i in __loop_range1: 242s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 242s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 242s print('names in cat = %s' % repr(__pyallitems)) 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('names in cat -> %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_model_site.label'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range2 = range(len(ciffile[__pycitems[0]])) 242s for j in __loop_range2: 242s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 242s continue 242s 242s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 242s 242s d1 = numpy.linalg.norm( v1) 242s 242s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 242s continue 242s 242s 242s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 242s 242s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 242s print('names in cat = %s' % repr(__pyallitems)) 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('names in cat -> %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_model_site.label'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range3 = range(len(ciffile[__pycitems[0]])) 242s __loop_range3 = [a for a in __loop_range3 if a > j] 242s for k in __loop_range3: 242s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 242s continue 242s 242s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 242s 242s d2 = numpy.linalg.norm( v2) 242s 242s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 242s continue 242s 242s 242s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 242s 242s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 242s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 242s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 242s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 242s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 242s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 242s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 242s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 242s 242s 242s 242s 242s 242s 242s 242s 242s Target id: _refln.f_squared_meas_su 242s Target id: _diffrn_refln.hkl 242s Found explicit loop category alias: a for diffrn_refln 242s Target id: _space_group_symop.r 242s Target id: _cell.reciprocal_vector_b 242s Found explicit loop category alias: c for cell 242s Target id: _cell.convert_uij_to_betaij 242s Found explicit loop category alias: c for cell 242s Target id: _space_group.multiplicity 242s Target id: _geom_contact.distance 242s Found explicit loop category alias: c for geom_contact 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_site 242s Target id: _refine_ls.f_calc_precision 242s Target id: _atom_sites_cartn_transform.mat_33 242s Target id: _atom_sites_cartn_transform.vector 242s Target id: _atom_sites_cartn_transform.mat_11 242s Target id: _refine_diff.density_max 242s Target id: _cell.vector_c 242s Target id: geom_contact 242s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 242s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 242s print('names in cat = %s' % repr(__pyallitems)) 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('names in cat -> %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_model_site.label'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range1 = range(len(ciffile[__pycitems[0]])) 242s for __pi1 in __loop_range1: 242s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 242s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 242s 242s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 242s print('names in cat = %s' % repr(__pyallitems)) 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('names in cat -> %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_model_site.label'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range2 = range(len(ciffile[__pycitems[0]])) 242s for __pi2 in __loop_range2: 242s if ciffile["_model_site.symop"][__pi2]!='1_555': 242s continue 242s 242s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 242s 242s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 242s 242s label = ciffile["_model_site.label"][__pi2] 242s 242s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 242s print('names in cat = %s' % repr(__pyallitems)) 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('names in cat -> %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_space_group_symop.id'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range3 = range(len(ciffile[__pycitems[0]])) 242s for ns in __loop_range3: 242s 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]) 242s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 242s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 242s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 242s tran = list( StarList([i,j,k])) 242s bxyz = drel_runtime.drel_add(axyz,tran) 242s 242s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 242s 242s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 242s 242s if dradc: 242s continue 242s 242s 242s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 242s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 242s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 242s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 242s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 242s 242s 242s 242s 242s 242s 242s 242s 242s 242s 242s 242s 242s Target id: _cell.reciprocal_length_b 242s Target id: _atom_sites_cartn_transform.mat_31 242s Target id: _space_group_symop.id 242s Target id: _atom_sites_cartn_transform.mat_21 242s Target id: _diffrn_orient_matrix.ubij 242s Found explicit loop category alias: o for diffrn_orient_matrix 242s Target id: _cell.reciprocal_angle_gamma 242s Found explicit loop category alias: c for cell 242s Target id: _geom_hbond.distance_ha 242s Found explicit loop category alias: g for geom_hbond 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_site 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_site 242s Target id: _diffrn_reflns_transf_matrix.tij 242s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 242s Target id: _model_site.type_symbol 242s Target id: _refln.a_calc 242s Target id: _atom_site.cartn_xyz 242s Found explicit loop category alias: a for atom_site 242s Target id: _refln.f_complex 242s Found explicit loop category alias: r for refln 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_type_scat 242s Target id: _cell.volume 242s Found explicit loop category alias: c for cell 242s Target id: _atom_type.key 242s Target id: _reflns_shell.d_res_limits 242s Found explicit loop category alias: s for reflns_shell 242s Target id: _model_site.cartn_xyz 242s Found explicit loop category alias: m for model_site 242s Target id: _cell.reciprocal_length_c 242s Target id: _atom_type_scat.dispersion 242s Found explicit loop category alias: s for atom_type_scat 242s Target id: _cell.atomic_mass 242s Target id: _atom_sites_cartn_transform.mat_32 242s Target id: _atom_sites_cartn_transform.mat_12 242s Target id: _cell.orthogonal_matrix 242s Found explicit loop category alias: c for cell 242s Target id: _refln.f_meas_su 242s Target id: _atom_type_scat.cromer_mann_coeffs 242s Found explicit loop category alias: t for atom_type_scat 242s Target id: _exptl_crystal_face.hkl 242s Found explicit loop category alias: f for exptl_crystal_face 242s Target id: _refln.d_spacing 242s Target id: _space_group_symop.t 242s Target id: _refln.sin_theta_over_lambda 242s Found explicit loop category alias: r for refln 242s Target id: _atom_sites_cartn_transform.mat_22 242s Target id: _display_colour.rgb 242s Found explicit loop category alias: c for display_colour 242s Target id: _atom_site.site_symmetry_multiplicity 242s Found explicit loop category alias: a for atom_site 242s Target id: _atom_site_aniso.matrix_b 242s Found explicit loop category alias: a for atom_site_aniso 242s Target id: _atom_site.fract_xyz 242s Found explicit loop category alias: a for atom_site 242s Target id: _cell.reciprocal_orthogonal_matrix 242s Target id: _geom_bond.distance 242s Found explicit loop category alias: b for geom_bond 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_site 242s Target id: _cell.reciprocal_vector_c 242s Found explicit loop category alias: c for cell 242s Target id: _refln.b_calc 242s Target id: _space_group_symop.seitz_matrix 242s Target id: _refln.a_meas 242s Target id: _atom_site_aniso.matrix_u 242s Found explicit loop category alias: a for atom_site_aniso 242s Target id: _atom_sites_fract_transform.vector 242s Found explicit loop category alias: t for atom_sites_fract_transform 242s Target id: _refine_diff.density_min 242s Target id: _atom_site_aniso.type_symbol 242s Target id: _atom_sites_cartn_transform.matrix 242s Target id: _diffrn_reflns.limit_min 242s Found explicit loop category alias: t for diffrn_reflns 242s Target id: _geom_hbond.distance_dh 242s Found explicit loop category alias: g for geom_hbond 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_site 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_site 242s Target id: geom_torsion 242s Syntax error at position 1410, line 81729 token =, value = 242s Surrounding text: .atom_site_label_1 = m1.label 242s .atom_site_label_2 *= m2.label 242s .atom_site_label_3 = m3.label 242s 242s Syntax error in method for geom_torsion; leaving as is 242s ("", 'SyntaxError()') 242s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 242s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 242s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 242s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 242s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 242s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 242s tok = call_errorfunc(self.errorfunc, errtoken, self) 242s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 242s r = errorfunc(token) 242s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 242s raise SyntaxError 242s None 242s Target id: _exptl_crystal.f_000 242s Target id: _geom_hbond.angle_dha 242s Found explicit loop category alias: a for geom_hbond 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_site 242s Target id: _model_site.radius_bond 242s Found explicit loop category alias: m for model_site 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_type 242s Target id: _reflns.limit_max 242s Found explicit loop category alias: t for reflns 242s Target id: _atom_site.tensor_beta 242s Found explicit loop category alias: a for atom_site 242s Target id: _cell.reciprocal_angle_beta 242s Found explicit loop category alias: c for cell 242s Target id: _refln.f_calc 242s Target id: _reflns.limit_min 242s Found explicit loop category alias: t for reflns 242s Target id: _exptl_crystal.density_diffrn 242s Target id: _refln.f_squared_meas 242s Target id: _atom_type_scat.hi_ang_fox_coeffs 242s Found explicit loop category alias: t for atom_type_scat 242s Target id: _geom_hbond.distance_da 242s Found explicit loop category alias: g for geom_hbond 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_site 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_site 242s Target id: model_site 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_type 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_type 242s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 242s atomlist = list() 242s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 242s print('names in cat = %s' % repr(__pyallitems)) 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('names in cat -> %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_atom_site.label'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range1 = range(len(ciffile[__pycitems[0]])) 242s for __pi1 in __loop_range1: 242s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 242s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 242s 242s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 242s 242s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 242s 242s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 242s 242s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 242s 242s 242s molelist = list() 242s dmin = ciffile['_geom.bond_distance_min'] 242s m = 0 242s n = 0 242s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 242s if m1!=0: 242s continue 242s 242s m = drel_runtime.aug_add(m,1) 242s 242s n = drel_runtime.aug_add(n,1) 242s 242s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 242s 242s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 242s 242s while True: 242s connect = "no" 242s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 242s if m2!=m: 242s continue 242s 242s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 242s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 242s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 242s print('names in cat = %s' % repr(__pyallitems)) 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('names in cat -> %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_space_group_symop.id'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range2 = range(len(ciffile[__pycitems[0]])) 242s for ns in __loop_range2: 242s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 242s bxyz,tran = Closest( axyz,a2,ciffile) 242s 242s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 242s 242s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 242s 242s if d>dmin and d %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_model_site.label'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range1 = range(len(ciffile[__pycitems[0]])) 242s for i in __loop_range1: 242s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 242s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 242s print('names in cat = %s' % repr(__pyallitems)) 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('names in cat -> %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_model_site.label'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range2 = range(len(ciffile[__pycitems[0]])) 242s for j in __loop_range2: 242s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 242s continue 242s 242s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 242s 242s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 242s continue 242s 242s 242s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 242s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 242s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 242s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 242s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 242s 242s 242s 242s 242s 242s 242s Target id: _space_group_symop.rt 242s Target id: _atom_type_scat.dispersion_imag 242s Found explicit loop category alias: q for atom_type_scat 242s Target id: _model_site.adp_matrix_beta 242s Found explicit loop category alias: m for model_site 242s Set sub_subject to atom_site 242s Set sub_subject to space_group_symop 242s Target id: _cell.vector_a 242s Target id: _cell.convert_uiso_to_uij 242s Found explicit loop category alias: c for cell 242s Target id: _refln.hkl 242s Found explicit loop category alias: r for refln 242s Target id: _refln.form_factor_table 242s Found explicit loop category alias: r for refln 242s Target id: _atom_type_scat.dispersion_real 242s Found explicit loop category alias: q for atom_type_scat 242s Target id: _refine_diff.density_rms 242s Target id: _cell.reciprocal_length_a 242s Target id: _atom_sites_cartn_transform.mat_13 242s Target id: _atom_type.number_in_cell 242s Found explicit loop category alias: t for atom_type 242s Target id: _atom_type.radius_contact 242s Target id: _atom_site.type_symbol 242s Target id: _refln.f_squared_calc 242s Target id: _cell.vector_b 242s Target id: _geom_angle.value 242s Found explicit loop category alias: a for geom_angle 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_site 242s Target id: _diffrn_standard_refln.hkl 242s Found explicit loop category alias: d for diffrn_standard_refln 242s Target id: _cell.metric_tensor 242s Found explicit loop category alias: c for cell 242s Target id: _refln.f_meas 242s Target id: _refine_ls.r_factor_all 242s Target id: _model_site.adp_eigen_system 242s Target id: _refln.intensity_calc 242s Target id: _cell.reciprocal_angle_alpha 242s Found explicit loop category alias: c for cell 242s Target id: _atom_sites_cartn_transform.mat_23 242s Target id: _exptl_crystal.colour 242s Target id: atom_type 242s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 242s typelist = list() 242s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 242s print('names in cat = %s' % repr(__pyallitems)) 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('names in cat -> %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_atom_site.label'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range1 = range(len(ciffile[__pycitems[0]])) 242s for __pi1 in __loop_range1: 242s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 242s if type not in typelist: 242s typelist = drel_runtime.aug_append(typelist,type) 242s 242s 242s 242s for type in copy(typelist): 242s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 242s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 242s 242s 242s 242s Target id: _diffrn_reflns.limit_max 242s Found explicit loop category alias: t for diffrn_reflns 242s Target id: _atom_sites_fract_transform.matrix 242s Found explicit loop category alias: a for atom_sites_fract_transform 242s Target id: _refln.b_meas 242s Target id: _space_group.crystal_system 242s 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 }'] 242s 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 }"] 242s 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 }'] 242s 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 }'] 242s 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 }"] 242s 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 }"] 242s 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 }"] 242s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 242s def Closest (v,w,ciffile): 242s d = numpy.subtract(v,w) 242s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 242s 242s Closest = list( [drel_runtime.drel_add(v,t),t]) 242s 242s 242s return Closest 242s 242s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 242s def AtomType (s,ciffile): 242s m = len( s) 242s n = 1 242s 242s if m>1 and s[1] not in '0123456789': 242s n = 2 242s 242s 242s if m>2 and s[2] in '+-': 242s n = 3 242s 242s 242s if m>3 and s[3] in '+-': 242s n = 4 242s 242s 242s AtomType = s[0:n] 242s 242s 242s return AtomType 242s 242s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 242s def SeitzFromJones (j,ciffile): 242s joneschrs = "123456xyz/,+- " 242s 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') 242s 242s axis = 0 242s 242s sign = 1 242s 242s inum = 0 242s 242s for i in range(0,numpy.subtract(len( j),1)+1,1): 242s c = j[i] 242s if c not in joneschrs: 242s print( 'illegal char in symmetry xyz') 242s 242s 242s if c==' ': 242s continue 242s 242s 242s if c==',': 242s axis = drel_runtime.aug_add(axis,1) 242s inum = 0 242s 242s sign = 1 242s 242s 242s elif c=='+': 242s sign = drel_runtime.drel_dot(+1,1) 242s 242s elif c=='-': 242s sign = drel_runtime.drel_dot(-1,1) 242s 242s elif c=='x': 242s s[axis,0] = sign 242s 242s elif c=='y': 242s s[axis,1] = sign 242s 242s elif c=='z': 242s s[axis,2] = sign 242s 242s else: 242s if inum==0: 242s m = int( c) 242s 242s if inum==1 and c!='/': 242s print( 'illegal num in symmetry xyz') 242s 242s 242s if inum==2: 242s n = int( c) 242s if n==5: 242s print( 'illegal translation in symmetry xyz') 242s 242s 242s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 242s 242s sign = 1 242s 242s 242s 242s inum = drel_runtime.aug_add(inum,1) 242s 242s 242s 242s 242s 242s SeitzFromJones = s 242s 242s 242s return SeitzFromJones 242s 242s Set sub_subject to space_group_symop 242s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 242s def SymEquiv (c,x,ciffile): 242s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 242s 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)) 242s 242s 242s return SymEquiv 242s 242s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 242s def Symop (n,t,ciffile): 242s d = drel_runtime.drel_add(t,5) 242s 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])) 242s 242s 242s return Symop 242s 242s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 242s def SymLat (s,ciffile): 242s if s[0]==' ': 242s v = StarList([5,5,5]) 242s 242s else: 242s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 242s 242s SymLat = numpy.subtract(v,5) 242s 242s 242s return SymLat 242s 242s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 242s def SymKey (s,ciffile): 242s if s=='.': 242s n = 1 242s 242s else: 242s n = int( s[0]) 242s 242s SymKey = n 242s 242s 242s return SymKey 242s 242s All recursive calls will set allow_defaults to False 242s Recursion watch: call stack: ['_atom_type.radius_bond'] 242s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 242s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 242s All recursive calls will set allow_defaults to True 242s Recursion watch: call stack: ['_atom_type.radius_bond'] 242s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 242s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 242s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 242s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.number_in_cell'] 242s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 245s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37]. 245s Turning [0.74, 0.77, 0.37] into string 245s 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']} 245s Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37] 245s CIF_CORE3.0.06 is a DDLm dictionary 245s Import mode All applied to following frames 245s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 245s TEMPL_ATTR1.4.08 is a DDLm dictionary 245s Import mode All applied to following frames 245s [] 245s Loopable cats:[] 245s Expansion list:{} 245s Expansion cat/obj values: {} 245s Keys for categories{} 245s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 245s COM_VAL1.4.05 is a DDLm dictionary 245s Import mode All applied to following frames 245s [] 245s Loopable cats:[] 245s Expansion list:{} 245s Expansion cat/obj values: {} 245s Keys for categories{} 245s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 245s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 245s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 245s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 245s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 245s Doing full dictionary initialisation 245s Target id: _model_site.fract_xyz 245s Found explicit loop category alias: m for model_site 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_site 245s Target id: _diffrn_orient_refln.hkl 245s Found explicit loop category alias: a for diffrn_orient_refln 245s Target id: geom_angle 245s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 245s dmin = ciffile['_geom.bond_distance_min'] 245s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 245s print('names in cat = %s' % repr(__pyallitems)) 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('names in cat -> %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_model_site.label'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range1 = range(len(ciffile[__pycitems[0]])) 245s for i in __loop_range1: 245s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 245s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 245s print('names in cat = %s' % repr(__pyallitems)) 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('names in cat -> %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_model_site.label'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range2 = range(len(ciffile[__pycitems[0]])) 245s for j in __loop_range2: 245s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 245s continue 245s 245s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 245s 245s d1 = numpy.linalg.norm( v1) 245s 245s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 245s continue 245s 245s 245s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 245s 245s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 245s print('names in cat = %s' % repr(__pyallitems)) 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('names in cat -> %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_model_site.label'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range3 = range(len(ciffile[__pycitems[0]])) 245s __loop_range3 = [a for a in __loop_range3 if a > j] 245s for k in __loop_range3: 245s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 245s continue 245s 245s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 245s 245s d2 = numpy.linalg.norm( v2) 245s 245s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 245s continue 245s 245s 245s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 245s 245s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 245s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 245s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 245s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 245s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 245s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 245s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 245s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 245s 245s 245s 245s 245s 245s 245s 245s 245s Target id: _refln.f_squared_meas_su 245s Target id: _diffrn_refln.hkl 245s Found explicit loop category alias: a for diffrn_refln 245s Target id: _space_group_symop.r 245s Target id: _cell.reciprocal_vector_b 245s Found explicit loop category alias: c for cell 245s Target id: _cell.convert_uij_to_betaij 245s Found explicit loop category alias: c for cell 245s Target id: _space_group.multiplicity 245s Target id: _geom_contact.distance 245s Found explicit loop category alias: c for geom_contact 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_site 245s Target id: _refine_ls.f_calc_precision 245s Target id: _atom_sites_cartn_transform.mat_33 245s Target id: _atom_sites_cartn_transform.vector 245s Target id: _atom_sites_cartn_transform.mat_11 245s Target id: _refine_diff.density_max 245s Target id: _cell.vector_c 245s Target id: geom_contact 245s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 245s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 245s print('names in cat = %s' % repr(__pyallitems)) 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('names in cat -> %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_model_site.label'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range1 = range(len(ciffile[__pycitems[0]])) 245s for __pi1 in __loop_range1: 245s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 245s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 245s 245s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 245s print('names in cat = %s' % repr(__pyallitems)) 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('names in cat -> %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_model_site.label'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range2 = range(len(ciffile[__pycitems[0]])) 245s for __pi2 in __loop_range2: 245s if ciffile["_model_site.symop"][__pi2]!='1_555': 245s continue 245s 245s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 245s 245s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 245s 245s label = ciffile["_model_site.label"][__pi2] 245s 245s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 245s print('names in cat = %s' % repr(__pyallitems)) 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('names in cat -> %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_space_group_symop.id'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range3 = range(len(ciffile[__pycitems[0]])) 245s for ns in __loop_range3: 245s 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]) 245s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 245s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 245s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 245s tran = list( StarList([i,j,k])) 245s bxyz = drel_runtime.drel_add(axyz,tran) 245s 245s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 245s 245s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 245s 245s if dradc: 245s continue 245s 245s 245s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 245s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 245s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 245s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 245s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 245s 245s 245s 245s 245s 245s 245s 245s 245s 245s 245s 245s 245s Target id: _cell.reciprocal_length_b 245s Target id: _atom_sites_cartn_transform.mat_31 245s Target id: _space_group_symop.id 245s Target id: _atom_sites_cartn_transform.mat_21 245s Target id: _diffrn_orient_matrix.ubij 245s Found explicit loop category alias: o for diffrn_orient_matrix 245s Target id: _cell.reciprocal_angle_gamma 245s Found explicit loop category alias: c for cell 245s Target id: _geom_hbond.distance_ha 245s Found explicit loop category alias: g for geom_hbond 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_site 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_site 245s Target id: _diffrn_reflns_transf_matrix.tij 245s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 245s Target id: _model_site.type_symbol 245s Target id: _refln.a_calc 245s Target id: _atom_site.cartn_xyz 245s Found explicit loop category alias: a for atom_site 245s Target id: _refln.f_complex 245s Found explicit loop category alias: r for refln 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_type_scat 245s Target id: _cell.volume 245s Found explicit loop category alias: c for cell 245s Target id: _atom_type.key 245s Target id: _reflns_shell.d_res_limits 245s Found explicit loop category alias: s for reflns_shell 245s Target id: _model_site.cartn_xyz 245s Found explicit loop category alias: m for model_site 245s Target id: _cell.reciprocal_length_c 245s Target id: _atom_type_scat.dispersion 245s Found explicit loop category alias: s for atom_type_scat 245s Target id: _cell.atomic_mass 245s Target id: _atom_sites_cartn_transform.mat_32 245s Target id: _atom_sites_cartn_transform.mat_12 245s Target id: _cell.orthogonal_matrix 245s Found explicit loop category alias: c for cell 245s Target id: _refln.f_meas_su 245s Target id: _atom_type_scat.cromer_mann_coeffs 245s Found explicit loop category alias: t for atom_type_scat 245s Target id: _exptl_crystal_face.hkl 245s Found explicit loop category alias: f for exptl_crystal_face 245s Target id: _refln.d_spacing 245s Target id: _space_group_symop.t 245s Target id: _refln.sin_theta_over_lambda 245s Found explicit loop category alias: r for refln 245s Target id: _atom_sites_cartn_transform.mat_22 245s Target id: _display_colour.rgb 245s Found explicit loop category alias: c for display_colour 245s Target id: _atom_site.site_symmetry_multiplicity 245s Found explicit loop category alias: a for atom_site 245s Target id: _atom_site_aniso.matrix_b 245s Found explicit loop category alias: a for atom_site_aniso 245s Target id: _atom_site.fract_xyz 245s Found explicit loop category alias: a for atom_site 245s Target id: _cell.reciprocal_orthogonal_matrix 245s Target id: _geom_bond.distance 245s Found explicit loop category alias: b for geom_bond 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_site 245s Target id: _cell.reciprocal_vector_c 245s Found explicit loop category alias: c for cell 245s Target id: _refln.b_calc 245s Target id: _space_group_symop.seitz_matrix 245s Target id: _refln.a_meas 245s Target id: _atom_site_aniso.matrix_u 245s Found explicit loop category alias: a for atom_site_aniso 245s Target id: _atom_sites_fract_transform.vector 245s Found explicit loop category alias: t for atom_sites_fract_transform 245s Target id: _refine_diff.density_min 245s Target id: _atom_site_aniso.type_symbol 245s Target id: _atom_sites_cartn_transform.matrix 245s Target id: _diffrn_reflns.limit_min 245s Found explicit loop category alias: t for diffrn_reflns 245s Target id: _geom_hbond.distance_dh 245s Found explicit loop category alias: g for geom_hbond 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_site 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_site 245s Target id: geom_torsion 245s Syntax error at position 1410, line 87783 token =, value = 245s Surrounding text: .atom_site_label_1 = m1.label 245s .atom_site_label_2 *= m2.label 245s .atom_site_label_3 = m3.label 245s 245s Syntax error in method for geom_torsion; leaving as is 245s ("", 'SyntaxError()') 245s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 245s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 245s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 245s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 245s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 245s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 245s tok = call_errorfunc(self.errorfunc, errtoken, self) 245s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 245s r = errorfunc(token) 245s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 245s raise SyntaxError 245s None 245s Target id: _exptl_crystal.f_000 245s Target id: _geom_hbond.angle_dha 245s Found explicit loop category alias: a for geom_hbond 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_site 245s Target id: _model_site.radius_bond 245s Found explicit loop category alias: m for model_site 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_type 245s Target id: _reflns.limit_max 245s Found explicit loop category alias: t for reflns 245s Target id: _atom_site.tensor_beta 245s Found explicit loop category alias: a for atom_site 245s Target id: _cell.reciprocal_angle_beta 245s Found explicit loop category alias: c for cell 245s Target id: _refln.f_calc 245s Target id: _reflns.limit_min 245s Found explicit loop category alias: t for reflns 245s Target id: _exptl_crystal.density_diffrn 245s Target id: _refln.f_squared_meas 245s Target id: _atom_type_scat.hi_ang_fox_coeffs 245s Found explicit loop category alias: t for atom_type_scat 245s Target id: _geom_hbond.distance_da 245s Found explicit loop category alias: g for geom_hbond 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_site 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_site 245s Target id: model_site 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_type 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_type 245s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 245s atomlist = list() 245s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 245s print('names in cat = %s' % repr(__pyallitems)) 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('names in cat -> %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_atom_site.label'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range1 = range(len(ciffile[__pycitems[0]])) 245s for __pi1 in __loop_range1: 245s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 245s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 245s 245s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 245s 245s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 245s 245s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 245s 245s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 245s 245s 245s molelist = list() 245s dmin = ciffile['_geom.bond_distance_min'] 245s m = 0 245s n = 0 245s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 245s if m1!=0: 245s continue 245s 245s m = drel_runtime.aug_add(m,1) 245s 245s n = drel_runtime.aug_add(n,1) 245s 245s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 245s 245s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 245s 245s while True: 245s connect = "no" 245s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 245s if m2!=m: 245s continue 245s 245s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 245s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 245s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 245s print('names in cat = %s' % repr(__pyallitems)) 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('names in cat -> %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_space_group_symop.id'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range2 = range(len(ciffile[__pycitems[0]])) 245s for ns in __loop_range2: 245s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 245s bxyz,tran = Closest( axyz,a2,ciffile) 245s 245s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 245s 245s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 245s 245s if d>dmin and d %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_model_site.label'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range1 = range(len(ciffile[__pycitems[0]])) 245s for i in __loop_range1: 245s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 245s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 245s print('names in cat = %s' % repr(__pyallitems)) 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('names in cat -> %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_model_site.label'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range2 = range(len(ciffile[__pycitems[0]])) 245s for j in __loop_range2: 245s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 245s continue 245s 245s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 245s 245s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 245s continue 245s 245s 245s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 245s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 245s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 245s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 245s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 245s 245s 245s 245s 245s 245s 245s Target id: _space_group_symop.rt 245s Target id: _atom_type_scat.dispersion_imag 245s Found explicit loop category alias: q for atom_type_scat 245s Target id: _model_site.adp_matrix_beta 245s Found explicit loop category alias: m for model_site 245s Set sub_subject to atom_site 245s Set sub_subject to space_group_symop 245s Target id: _cell.vector_a 245s Target id: _cell.convert_uiso_to_uij 245s Found explicit loop category alias: c for cell 245s Target id: _refln.hkl 245s Found explicit loop category alias: r for refln 245s Target id: _refln.form_factor_table 245s Found explicit loop category alias: r for refln 245s Target id: _atom_type_scat.dispersion_real 245s Found explicit loop category alias: q for atom_type_scat 245s Target id: _refine_diff.density_rms 245s Target id: _cell.reciprocal_length_a 245s Target id: _atom_sites_cartn_transform.mat_13 245s Target id: _atom_type.number_in_cell 245s Found explicit loop category alias: t for atom_type 245s Target id: _atom_type.radius_contact 245s Target id: _atom_site.type_symbol 245s Target id: _refln.f_squared_calc 245s Target id: _cell.vector_b 245s Target id: _geom_angle.value 245s Found explicit loop category alias: a for geom_angle 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_site 245s Target id: _diffrn_standard_refln.hkl 245s Found explicit loop category alias: d for diffrn_standard_refln 245s Target id: _cell.metric_tensor 245s Found explicit loop category alias: c for cell 245s Target id: _refln.f_meas 245s Target id: _refine_ls.r_factor_all 245s Target id: _model_site.adp_eigen_system 245s Target id: _refln.intensity_calc 245s Target id: _cell.reciprocal_angle_alpha 245s Found explicit loop category alias: c for cell 245s Target id: _atom_sites_cartn_transform.mat_23 245s Target id: _exptl_crystal.colour 245s Target id: atom_type 245s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 245s typelist = list() 245s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 245s print('names in cat = %s' % repr(__pyallitems)) 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('names in cat -> %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_atom_site.label'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range1 = range(len(ciffile[__pycitems[0]])) 245s for __pi1 in __loop_range1: 245s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 245s if type not in typelist: 245s typelist = drel_runtime.aug_append(typelist,type) 245s 245s 245s 245s for type in copy(typelist): 245s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 245s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 245s 245s 247s . 247s Target id: _diffrn_reflns.limit_max 247s Found explicit loop category alias: t for diffrn_reflns 247s Target id: _atom_sites_fract_transform.matrix 247s Found explicit loop category alias: a for atom_sites_fract_transform 247s Target id: _refln.b_meas 247s Target id: _space_group.crystal_system 247s 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 }'] 247s 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 }"] 247s 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 }'] 247s 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 }'] 247s 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 }"] 247s 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 }"] 247s 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 }"] 247s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 247s def Closest (v,w,ciffile): 247s d = numpy.subtract(v,w) 247s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 247s 247s Closest = list( [drel_runtime.drel_add(v,t),t]) 247s 247s 247s return Closest 247s 247s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 247s def AtomType (s,ciffile): 247s m = len( s) 247s n = 1 247s 247s if m>1 and s[1] not in '0123456789': 247s n = 2 247s 247s 247s if m>2 and s[2] in '+-': 247s n = 3 247s 247s 247s if m>3 and s[3] in '+-': 247s n = 4 247s 247s 247s AtomType = s[0:n] 247s 247s 247s return AtomType 247s 247s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 247s def SeitzFromJones (j,ciffile): 247s joneschrs = "123456xyz/,+- " 247s 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') 247s 247s axis = 0 247s 247s sign = 1 247s 247s inum = 0 247s 247s for i in range(0,numpy.subtract(len( j),1)+1,1): 247s c = j[i] 247s if c not in joneschrs: 247s print( 'illegal char in symmetry xyz') 247s 247s 247s if c==' ': 247s continue 247s 247s 247s if c==',': 247s axis = drel_runtime.aug_add(axis,1) 247s inum = 0 247s 247s sign = 1 247s 247s 247s elif c=='+': 247s sign = drel_runtime.drel_dot(+1,1) 247s 247s elif c=='-': 247s sign = drel_runtime.drel_dot(-1,1) 247s 247s elif c=='x': 247s s[axis,0] = sign 247s 247s elif c=='y': 247s s[axis,1] = sign 247s 247s elif c=='z': 247s s[axis,2] = sign 247s 247s else: 247s if inum==0: 247s m = int( c) 247s 247s if inum==1 and c!='/': 247s print( 'illegal num in symmetry xyz') 247s 247s 247s if inum==2: 247s n = int( c) 247s if n==5: 247s print( 'illegal translation in symmetry xyz') 247s 247s 247s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 247s 247s sign = 1 247s 247s 247s 247s inum = drel_runtime.aug_add(inum,1) 247s 247s 247s 247s 247s 247s SeitzFromJones = s 247s 247s 247s return SeitzFromJones 247s 247s Set sub_subject to space_group_symop 247s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 247s def SymEquiv (c,x,ciffile): 247s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 247s 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)) 247s 247s 247s return SymEquiv 247s 247s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 247s def Symop (n,t,ciffile): 247s d = drel_runtime.drel_add(t,5) 247s 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])) 247s 247s 247s return Symop 247s 247s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 247s def SymLat (s,ciffile): 247s if s[0]==' ': 247s v = StarList([5,5,5]) 247s 247s else: 247s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 247s 247s SymLat = numpy.subtract(v,5) 247s 247s 247s return SymLat 247s 247s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 247s def SymKey (s,ciffile): 247s if s=='.': 247s n = 1 247s 247s else: 247s n = int( s[0]) 247s 247s SymKey = n 247s 247s 247s return SymKey 247s 247s CIF_CORE3.0.06 is a DDLm dictionary 247s Import mode All applied to following frames 248s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 248s TEMPL_ATTR1.4.08 is a DDLm dictionary 248s Import mode All applied to following frames 248s [] 248s Loopable cats:[] 248s Expansion list:{} 248s Expansion cat/obj values: {} 248s Keys for categories{} 248s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 248s COM_VAL1.4.05 is a DDLm dictionary 248s Import mode All applied to following frames 248s [] 248s Loopable cats:[] 248s Expansion list:{} 248s Expansion cat/obj values: {} 248s Keys for categories{} 248s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 248s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 248s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 248s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 248s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 248s Doing full dictionary initialisation 248s Target id: _model_site.fract_xyz 248s Found explicit loop category alias: m for model_site 248s Found category used as item tag: subscribing 248s Set sub_subject to atom_site 248s Target id: _diffrn_orient_refln.hkl 248s Found explicit loop category alias: a for diffrn_orient_refln 248s Target id: geom_angle 248s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 248s dmin = ciffile['_geom.bond_distance_min'] 248s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 248s print('names in cat = %s' % repr(__pyallitems)) 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('names in cat -> %s' % repr(__pycitems)) 248s if len(__pycitems)==0: 248s __pydummy = ciffile['_model_site.label'] 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('After category creation, names in cat ->' + repr(__pycitems)) 248s 248s __loop_range1 = range(len(ciffile[__pycitems[0]])) 248s for i in __loop_range1: 248s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 248s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 248s print('names in cat = %s' % repr(__pyallitems)) 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('names in cat -> %s' % repr(__pycitems)) 248s if len(__pycitems)==0: 248s __pydummy = ciffile['_model_site.label'] 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('After category creation, names in cat ->' + repr(__pycitems)) 248s 248s __loop_range2 = range(len(ciffile[__pycitems[0]])) 248s for j in __loop_range2: 248s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 248s continue 248s 248s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 248s 248s d1 = numpy.linalg.norm( v1) 248s 248s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 248s continue 248s 248s 248s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 248s 248s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 248s print('names in cat = %s' % repr(__pyallitems)) 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('names in cat -> %s' % repr(__pycitems)) 248s if len(__pycitems)==0: 248s __pydummy = ciffile['_model_site.label'] 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('After category creation, names in cat ->' + repr(__pycitems)) 248s 248s __loop_range3 = range(len(ciffile[__pycitems[0]])) 248s __loop_range3 = [a for a in __loop_range3 if a > j] 248s for k in __loop_range3: 248s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 248s continue 248s 248s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 248s 248s d2 = numpy.linalg.norm( v2) 248s 248s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 248s continue 248s 248s 248s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 248s 248s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 248s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 248s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 248s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 248s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 248s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 248s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 248s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 248s 248s 248s 248s 248s 248s 248s 248s 248s Target id: _refln.f_squared_meas_su 248s Target id: _diffrn_refln.hkl 248s Found explicit loop category alias: a for diffrn_refln 248s Target id: _space_group_symop.r 248s Target id: _cell.reciprocal_vector_b 248s Found explicit loop category alias: c for cell 248s Target id: _cell.convert_uij_to_betaij 248s Found explicit loop category alias: c for cell 248s Target id: _space_group.multiplicity 248s Target id: _geom_contact.distance 248s Found explicit loop category alias: c for geom_contact 248s Found category used as item tag: subscribing 248s Set sub_subject to atom_site 248s Target id: _refine_ls.f_calc_precision 248s Target id: _atom_sites_cartn_transform.mat_33 248s Target id: _atom_sites_cartn_transform.vector 248s Target id: _atom_sites_cartn_transform.mat_11 248s Target id: _refine_diff.density_max 248s Target id: _cell.vector_c 248s Target id: geom_contact 248s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 248s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 248s print('names in cat = %s' % repr(__pyallitems)) 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('names in cat -> %s' % repr(__pycitems)) 248s if len(__pycitems)==0: 248s __pydummy = ciffile['_model_site.label'] 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('After category creation, names in cat ->' + repr(__pycitems)) 248s 248s __loop_range1 = range(len(ciffile[__pycitems[0]])) 248s for __pi1 in __loop_range1: 248s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 248s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 248s 248s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 248s print('names in cat = %s' % repr(__pyallitems)) 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('names in cat -> %s' % repr(__pycitems)) 248s if len(__pycitems)==0: 248s __pydummy = ciffile['_model_site.label'] 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('After category creation, names in cat ->' + repr(__pycitems)) 248s 248s __loop_range2 = range(len(ciffile[__pycitems[0]])) 248s for __pi2 in __loop_range2: 248s if ciffile["_model_site.symop"][__pi2]!='1_555': 248s continue 248s 248s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 248s 248s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 248s 248s label = ciffile["_model_site.label"][__pi2] 248s 248s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 248s print('names in cat = %s' % repr(__pyallitems)) 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('names in cat -> %s' % repr(__pycitems)) 248s if len(__pycitems)==0: 248s __pydummy = ciffile['_space_group_symop.id'] 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('After category creation, names in cat ->' + repr(__pycitems)) 248s 248s __loop_range3 = range(len(ciffile[__pycitems[0]])) 248s for ns in __loop_range3: 248s 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]) 248s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 248s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 248s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 248s tran = list( StarList([i,j,k])) 248s bxyz = drel_runtime.drel_add(axyz,tran) 248s 248s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 248s 248s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 248s 248s if dradc: 248s continue 248s 248s 248s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 248s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 248s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 248s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 248s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 248s 248s 248s 248s 248s 248s 248s 248s 248s 248s 248s 248s 248s Target id: _cell.reciprocal_length_b 248s Target id: _atom_sites_cartn_transform.mat_31 248s Target id: _space_group_symop.id 248s Target id: _atom_sites_cartn_transform.mat_21 248s Target id: _diffrn_orient_matrix.ubij 248s Found explicit loop category alias: o for diffrn_orient_matrix 248s Target id: _cell.reciprocal_angle_gamma 248s Found explicit loop category alias: c for cell 248s Target id: _geom_hbond.distance_ha 248s Found explicit loop category alias: g for geom_hbond 248s Found category used as item tag: subscribing 248s Set sub_subject to atom_site 248s Found category used as item tag: subscribing 248s Set sub_subject to atom_site 248s Target id: _diffrn_reflns_transf_matrix.tij 248s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 248s Target id: _model_site.type_symbol 248s Target id: _refln.a_calc 248s Target id: _atom_site.cartn_xyz 248s Found explicit loop category alias: a for atom_site 248s Target id: _refln.f_complex 248s Found explicit loop category alias: r for refln 248s Found category used as item tag: subscribing 248s Set sub_subject to atom_type_scat 248s Target id: _cell.volume 248s Found explicit loop category alias: c for cell 248s Target id: _atom_type.key 248s Target id: _reflns_shell.d_res_limits 248s Found explicit loop category alias: s for reflns_shell 248s Target id: _model_site.cartn_xyz 248s Found explicit loop category alias: m for model_site 248s Target id: _cell.reciprocal_length_c 248s Target id: _atom_type_scat.dispersion 248s Found explicit loop category alias: s for atom_type_scat 248s Target id: _cell.atomic_mass 248s Target id: _atom_sites_cartn_transform.mat_32 248s Target id: _atom_sites_cartn_transform.mat_12 248s Target id: _cell.orthogonal_matrix 248s Found explicit loop category alias: c for cell 248s Target id: _refln.f_meas_su 248s Target id: _atom_type_scat.cromer_mann_coeffs 248s Found explicit loop category alias: t for atom_type_scat 248s Target id: _exptl_crystal_face.hkl 248s Found explicit loop category alias: f for exptl_crystal_face 248s Target id: _refln.d_spacing 248s Target id: _space_group_symop.t 248s Target id: _refln.sin_theta_over_lambda 248s Found explicit loop category alias: r for refln 248s Target id: _atom_sites_cartn_transform.mat_22 248s Target id: _display_colour.rgb 248s Found explicit loop category alias: c for display_colour 248s Target id: _atom_site.site_symmetry_multiplicity 248s Found explicit loop category alias: a for atom_site 248s Target id: _atom_site_aniso.matrix_b 248s Found explicit loop category alias: a for atom_site_aniso 248s Target id: _atom_site.fract_xyz 248s Found explicit loop category alias: a for atom_site 248s Target id: _cell.reciprocal_orthogonal_matrix 248s Target id: _geom_bond.distance 248s Found explicit loop category alias: b for geom_bond 248s Found category used as item tag: subscribing 248s Set sub_subject to atom_site 248s Target id: _cell.reciprocal_vector_c 248s Found explicit loop category alias: c for cell 248s Target id: _refln.b_calc 248s Target id: _space_group_symop.seitz_matrix 248s Target id: _refln.a_meas 248s Target id: _atom_site_aniso.matrix_u 248s Found explicit loop category alias: a for atom_site_aniso 248s Target id: _atom_sites_fract_transform.vector 248s Found explicit loop category alias: t for atom_sites_fract_transform 248s Target id: _refine_diff.density_min 248s Target id: _atom_site_aniso.type_symbol 248s Target id: _atom_sites_cartn_transform.matrix 248s Target id: _diffrn_reflns.limit_min 248s Found explicit loop category alias: t for diffrn_reflns 248s Target id: _geom_hbond.distance_dh 248s Found explicit loop category alias: g for geom_hbond 248s Found category used as item tag: subscribing 248s Set sub_subject to atom_site 248s Found category used as item tag: subscribing 248s Set sub_subject to atom_site 248s Target id: geom_torsion 248s Syntax error at position 1410, line 93837 token =, value = 248s Surrounding text: .atom_site_label_1 = m1.label 248s .atom_site_label_2 *= m2.label 248s .atom_site_label_3 = m3.label 248s 248s Syntax error in method for geom_torsion; leaving as is 248s ("", 'SyntaxError()') 248s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 248s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 248s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 248s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 248s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 248s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 248s tok = call_errorfunc(self.errorfunc, errtoken, self) 248s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 248s r = errorfunc(token) 248s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 248s raise SyntaxError 248s None 248s Target id: _exptl_crystal.f_000 248s Target id: _geom_hbond.angle_dha 248s Found explicit loop category alias: a for geom_hbond 248s Found category used as item tag: subscribing 248s Set sub_subject to atom_site 248s Target id: _model_site.radius_bond 248s Found explicit loop category alias: m for model_site 248s Found category used as item tag: subscribing 248s Set sub_subject to atom_type 248s Target id: _reflns.limit_max 248s Found explicit loop category alias: t for reflns 248s Target id: _atom_site.tensor_beta 248s Found explicit loop category alias: a for atom_site 248s Target id: _cell.reciprocal_angle_beta 248s Found explicit loop category alias: c for cell 248s Target id: _refln.f_calc 248s Target id: _reflns.limit_min 248s Found explicit loop category alias: t for reflns 248s Target id: _exptl_crystal.density_diffrn 248s Target id: _refln.f_squared_meas 248s Target id: _atom_type_scat.hi_ang_fox_coeffs 248s Found explicit loop category alias: t for atom_type_scat 248s Target id: _geom_hbond.distance_da 248s Found explicit loop category alias: g for geom_hbond 248s Found category used as item tag: subscribing 248s Set sub_subject to atom_site 248s Found category used as item tag: subscribing 248s Set sub_subject to atom_site 248s Target id: model_site 248s Found category used as item tag: subscribing 248s Set sub_subject to atom_type 248s Found category used as item tag: subscribing 248s Set sub_subject to atom_type 248s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 248s atomlist = list() 248s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 248s print('names in cat = %s' % repr(__pyallitems)) 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('names in cat -> %s' % repr(__pycitems)) 248s if len(__pycitems)==0: 248s __pydummy = ciffile['_atom_site.label'] 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('After category creation, names in cat ->' + repr(__pycitems)) 248s 248s __loop_range1 = range(len(ciffile[__pycitems[0]])) 248s for __pi1 in __loop_range1: 248s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 248s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 248s 248s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 248s 248s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 248s 248s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 248s 248s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 248s 248s 248s molelist = list() 248s dmin = ciffile['_geom.bond_distance_min'] 248s m = 0 248s n = 0 248s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 248s if m1!=0: 248s continue 248s 248s m = drel_runtime.aug_add(m,1) 248s 248s n = drel_runtime.aug_add(n,1) 248s 248s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 248s 248s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 248s 248s while True: 248s connect = "no" 248s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 248s if m2!=m: 248s continue 248s 248s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 248s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 248s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 248s print('names in cat = %s' % repr(__pyallitems)) 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('names in cat -> %s' % repr(__pycitems)) 248s if len(__pycitems)==0: 248s __pydummy = ciffile['_space_group_symop.id'] 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('After category creation, names in cat ->' + repr(__pycitems)) 248s 248s __loop_range2 = range(len(ciffile[__pycitems[0]])) 248s for ns in __loop_range2: 248s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 248s bxyz,tran = Closest( axyz,a2,ciffile) 248s 248s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 248s 248s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 248s 248s if d>dmin and d %s' % repr(__pycitems)) 248s if len(__pycitems)==0: 248s __pydummy = ciffile['_model_site.label'] 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('After category creation, names in cat ->' + repr(__pycitems)) 248s 248s __loop_range1 = range(len(ciffile[__pycitems[0]])) 248s for i in __loop_range1: 248s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 248s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 248s print('names in cat = %s' % repr(__pyallitems)) 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('names in cat -> %s' % repr(__pycitems)) 248s if len(__pycitems)==0: 248s __pydummy = ciffile['_model_site.label'] 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('After category creation, names in cat ->' + repr(__pycitems)) 248s 248s __loop_range2 = range(len(ciffile[__pycitems[0]])) 248s for j in __loop_range2: 248s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 248s continue 248s 248s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 248s 248s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 248s continue 248s 248s 248s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 248s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 248s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 248s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 248s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 248s 248s 248s 248s 248s 248s 248s Target id: _space_group_symop.rt 248s Target id: _atom_type_scat.dispersion_imag 248s Found explicit loop category alias: q for atom_type_scat 248s Target id: _model_site.adp_matrix_beta 248s Found explicit loop category alias: m for model_site 248s Set sub_subject to atom_site 248s Set sub_subject to space_group_symop 248s Target id: _cell.vector_a 248s Target id: _cell.convert_uiso_to_uij 248s Found explicit loop category alias: c for cell 248s Target id: _refln.hkl 248s Found explicit loop category alias: r for refln 248s Target id: _refln.form_factor_table 248s Found explicit loop category alias: r for refln 248s Target id: _atom_type_scat.dispersion_real 248s Found explicit loop category alias: q for atom_type_scat 248s Target id: _refine_diff.density_rms 248s Target id: _cell.reciprocal_length_a 248s Target id: _atom_sites_cartn_transform.mat_13 248s Target id: _atom_type.number_in_cell 248s Found explicit loop category alias: t for atom_type 248s Target id: _atom_type.radius_contact 248s Target id: _atom_site.type_symbol 248s Target id: _refln.f_squared_calc 248s Target id: _cell.vector_b 248s Target id: _geom_angle.value 248s Found explicit loop category alias: a for geom_angle 248s Found category used as item tag: subscribing 248s Set sub_subject to atom_site 248s Target id: _diffrn_standard_refln.hkl 248s Found explicit loop category alias: d for diffrn_standard_refln 248s Target id: _cell.metric_tensor 248s Found explicit loop category alias: c for cell 248s Target id: _refln.f_meas 248s Target id: _refine_ls.r_factor_all 248s Target id: _model_site.adp_eigen_system 248s Target id: _refln.intensity_calc 248s Target id: _cell.reciprocal_angle_alpha 248s Found explicit loop category alias: c for cell 248s Target id: _atom_sites_cartn_transform.mat_23 248s Target id: _exptl_crystal.colour 248s Target id: atom_type 248s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 248s typelist = list() 248s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 248s print('names in cat = %s' % repr(__pyallitems)) 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('names in cat -> %s' % repr(__pycitems)) 248s if len(__pycitems)==0: 248s __pydummy = ciffile['_atom_site.label'] 248s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 248s print('After category creation, names in cat ->' + repr(__pycitems)) 248s 248s __loop_range1 = range(len(ciffile[__pycitems[0]])) 248s for __pi1 in __loop_range1: 248s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 248s if type not in typelist: 248s typelist = drel_runtime.aug_append(typelist,type) 248s 248s 248s 248s for type in copy(typelist): 248s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 248s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 248s 248s 249s 249s Target id: _diffrn_reflns.limit_max 249s Found explicit loop category alias: t for diffrn_reflns 249s Target id: _atom_sites_fract_transform.matrix 249s Found explicit loop category alias: a for atom_sites_fract_transform 249s Target id: _refln.b_meas 249s Target id: _space_group.crystal_system 249s 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 }'] 249s 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 }"] 249s 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 }'] 249s 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 }'] 249s 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 }"] 249s 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 }"] 249s 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 }"] 249s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 249s def Closest (v,w,ciffile): 249s d = numpy.subtract(v,w) 249s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 249s 249s Closest = list( [drel_runtime.drel_add(v,t),t]) 249s 249s 249s return Closest 249s 249s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 249s def AtomType (s,ciffile): 249s m = len( s) 249s n = 1 249s 249s if m>1 and s[1] not in '0123456789': 249s n = 2 249s 249s 249s if m>2 and s[2] in '+-': 249s n = 3 249s 249s 249s if m>3 and s[3] in '+-': 249s n = 4 249s 249s 249s AtomType = s[0:n] 249s 249s 249s return AtomType 249s 249s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 249s def SeitzFromJones (j,ciffile): 249s joneschrs = "123456xyz/,+- " 249s 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') 249s 249s axis = 0 249s 249s sign = 1 249s 249s inum = 0 249s 249s for i in range(0,numpy.subtract(len( j),1)+1,1): 249s c = j[i] 249s if c not in joneschrs: 249s print( 'illegal char in symmetry xyz') 249s 249s 249s if c==' ': 249s continue 249s 249s 249s if c==',': 249s axis = drel_runtime.aug_add(axis,1) 249s inum = 0 249s 249s sign = 1 249s 249s 249s elif c=='+': 249s sign = drel_runtime.drel_dot(+1,1) 249s 249s elif c=='-': 249s sign = drel_runtime.drel_dot(-1,1) 249s 249s elif c=='x': 249s s[axis,0] = sign 249s 249s elif c=='y': 249s s[axis,1] = sign 249s 249s elif c=='z': 249s s[axis,2] = sign 249s 249s else: 249s if inum==0: 249s m = int( c) 249s 249s if inum==1 and c!='/': 249s print( 'illegal num in symmetry xyz') 249s 249s 249s if inum==2: 249s n = int( c) 249s if n==5: 249s print( 'illegal translation in symmetry xyz') 249s 249s 249s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 249s 249s sign = 1 249s 249s 249s 249s inum = drel_runtime.aug_add(inum,1) 249s 249s 249s 249s 249s 249s SeitzFromJones = s 249s 249s 249s return SeitzFromJones 249s 249s Set sub_subject to space_group_symop 249s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 249s def SymEquiv (c,x,ciffile): 249s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 249s 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)) 249s 249s 249s return SymEquiv 249s 249s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 249s def Symop (n,t,ciffile): 249s d = drel_runtime.drel_add(t,5) 249s 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])) 249s 249s 249s return Symop 249s 249s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 249s def SymLat (s,ciffile): 249s if s[0]==' ': 249s v = StarList([5,5,5]) 249s 249s else: 249s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 249s 249s SymLat = numpy.subtract(v,5) 249s 249s 249s return SymLat 249s 249s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 249s def SymKey (s,ciffile): 249s if s=='.': 249s n = 1 249s 249s else: 249s n = int( s[0]) 249s 249s SymKey = n 249s 249s 249s return SymKey 249s 249s demo_dic0.1.1 is a DDLm dictionary 249s Import mode All applied to following frames 249s [] 249s Loopable cats:['diffrn_data_frame', 'diffrn_detector_axis', 'array_element_size', 'array_data', 'full_frame', 'diffrn_refln', 'diffrn_detector_element', 'simple_array_axis', 'goniometer_axis', 'diffrn_detector_monolithic_element', 'simple_data_axis', 'diffrn_detector', 'detector_axis', 'axis', 'diffrn_radiation', 'diffrn_scan', 'diffrn_scan_frame', 'array_structure_list_section', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_structure_list_axis', 'array_intensities', 'scan_array_data', 'diffrn_scan_frame_axis', 'array_structure', 'diffrn_scan_axis', 'diffrn_measurement_axis', 'diffrn_scan_simple', 'diffrn_scan_simple_frames', 'array_structure_list', 'diffrn_measurement', 'diffrn_scan_frame_monitor'] 249s Expansion list:{} 249s Expansion cat/obj values: {} 249s Keys for categories{'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_data': [['_array_data.binary_id']], 'full_frame': [['_full_frame.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'simple_array_axis': [['_detector_axis.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'detector_axis': [['_detector_axis.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']]} 249s Doing full dictionary initialisation 249s Target id: _diffrn_scan_simple.axis_id 249s Found explicit loop category alias: dss for diffrn_scan_simple 249s Target id: _diffrn_scan.number_of_detectors 249s Target id: _full_frame.frame_id 249s Target id: array_data 249s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 249s __pyallitems = {'_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range2 = range(len(ciffile[__pycitems[0]])) 249s for __pi2 in __loop_range2: 249s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 249s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 249s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 249s 249s 249s 249s 249s Target id: _axis.key 249s Target id: _diffrn_data_frame.key 249s Found explicit loop category alias: ddf for diffrn_data_frame 249s Target id: _diffrn_detector_monolithic_element.key 249s Target id: simple_array_axis 249s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 249s seen_sets = list() 249s seen_axes = list() 249s coupled_sets = list() 249s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range1 = range(len(ciffile[__pycitems[0]])) 249s for __pi1 in __loop_range1: 249s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 249s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 249s 249s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 249s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 249s 249s else: 249s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 249s 249s 249s 249s coupled_axes = list() 249s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range2 = range(len(ciffile[__pycitems[0]])) 249s for __pi2 in __loop_range2: 249s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 249s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 249s 249s 249s __pyallitems = {'_axis.id', '_axis.offset[1]', '_axis.type', '_axis.rotation', '_axis.rotation_axis', '_axis.equipment_component', '_axis.offset[2]', '_axis.vector[3]', '_axis.vector[1]', '_axis.vector_convention2', '_axis.system', '_axis.offset_convention2', '_axis.vector', '_axis.offset[3]', '_axis.offset', '_axis.vector[2]', '_axis.depends_on', '_axis.equipment', '_axis.key'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_axis.id'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range2 = range(len(ciffile[__pycitems[0]])) 249s for __pi2 in __loop_range2: 249s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 249s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 249s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 249s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 249s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 249s 249s 249s 249s 249s Target id: _axis.offset_convention2 249s Target id: _axis.offset 249s Target id: simple_data_axis 249s Set sub_subject to diffrn_scan 249s Set sub_subject to full_frame 249s Set sub_subject to diffrn_scan_simple 249s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 249s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_scan_array_data.scan_id'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range1 = range(len(ciffile[__pycitems[0]])) 249s for __pi1 in __loop_range1: 249s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 249s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 249s 249s frame_key = StarList([scan_id,one_frame_id]) 249s 249s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 249s 249s maxprec = 0 249s 249s __pyallitems = {'_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.index', '_array_structure_list.direction', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.id'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_array_structure_list.array_id'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range2 = range(len(ciffile[__pycitems[0]])) 249s for __pi2 in __loop_range2: 249s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 249s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 249s precedence = ciffile["_array_structure_list.precedence"][__pi2] 249s 249s maxprec = max( StarList([maxprec,precedence])) 249s 249s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range3 = range(len(ciffile[__pycitems[0]])) 249s for __pi3 in __loop_range3: 249s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 249s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 249s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 249s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 249s 249s 249s 249s 249s 249s 249s 249s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 249s __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')]}) 249s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 249s 249s 249s 249s 249s Target id: diffrn_scan_frame 249s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 249s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 249s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 249s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 249s 249s 249s 249s Target id: _simple_array_axis.offset_convention2 249s Found explicit loop category alias: saa for simple_array_axis 249s Target id: _array_structure_list.id 249s Target id: _axis.vector[2] 249s Target id: _simple_array_axis.vector_convention2 249s Found explicit loop category alias: saa for simple_array_axis 249s Target id: _axis.vector_convention2 249s Target id: scan_array_data 249s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 249s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range1 = range(len(ciffile[__pycitems[0]])) 249s for __pi1 in __loop_range1: 249s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 249s 249s 249s 249s Target id: _diffrn_data_frame.detector_element_key 249s Target id: _diffrn_scan_axis.key 249s Target id: _full_frame.scan_id 249s Target id: _full_frame.id 249s Target id: _diffrn_scan_simple_frames.id 249s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 249s Target id: _axis.vector 249s Target id: _diffrn_scan.number_of_scanned_axes 249s Found explicit loop category alias: ds for diffrn_scan 249s Target id: _scan_array_data.array_data 249s Found explicit loop category alias: sad for scan_array_data 249s Set sub_subject to diffrn_scan 249s Set sub_subject to diffrn_scan_frame 249s Set sub_subject to full_frame 249s Set sub_subject to array_data 249s Target id: _diffrn_detector_element.key 249s Target id: _array_structure_list_axis.id 249s Target id: diffrn_scan_simple_frames 249s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 249s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_scan_array_data.scan_id'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range1 = range(len(ciffile[__pycitems[0]])) 249s for __pi1 in __loop_range1: 249s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 249s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 249s __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)]]}) 249s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 249s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 249s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 249s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 249s __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))])]}) 249s 249s 249s 249s 249s Target id: _diffrn_scan_frame.key 249s Target id: _diffrn_detector.number_of_elements 249s Found explicit loop category alias: dd for diffrn_detector 249s Target id: _axis.vector[3] 249s Target id: _axis.vector[1] 249s Target id: _diffrn_scan.frame_id_start 249s Found explicit loop category alias: ds for diffrn_scan 249s All recursive calls will set allow_defaults to False 249s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 249s Aliases for _diffrn_detector_monolithic.id: [] 249s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 249s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 249s Aliases for _diffrn_detector.number_of_elements: [] 249s Executing function for _diffrn_detector.number_of_elements: 249s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 249s Function passed variables 'adscq210-sn457' 249s names in cat = {'_diffrn_detector_element.detector_id', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_units'} 249s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 249s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 249s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 249s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.type', '_diffrn_detector.id', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_axes', '_diffrn_detector.diffrn_id'] 249s _diffrn_detector.type: is_value False provide_value False value ['ADSC QUANTUM210'] 249s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 249s Turning [1] into string 251s 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']}. 251s Set _diffrn_detector.number_of_elements to derived value [1] 251s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 251s Source dataname set: {'number_of_axes', 'layer_thickness', 'gain_setting', 'make', 'number_of_elements', 'id', 'description', 'diffrn_id'} 251s Target dataname set: {'id'} 251s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 251s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 251s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 251s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 251s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 251s 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']} 251s Fixing item order for ['_diffrn_detector_monolithic.id'] 251s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 251s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 251s CIF_CORE3.0.06 is a DDLm dictionary 251s Import mode All applied to following frames 251s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 251s TEMPL_ATTR1.4.08 is a DDLm dictionary 251s Import mode All applied to following frames 251s [] 251s Loopable cats:[] 251s Expansion list:{} 251s Expansion cat/obj values: {} 251s Keys for categories{} 251s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 251s COM_VAL1.4.05 is a DDLm dictionary 251s Import mode All applied to following frames 251s [] 251s Loopable cats:[] 251s Expansion list:{} 251s Expansion cat/obj values: {} 251s Keys for categories{} 251s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 251s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 251s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 251s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 252s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 252s Doing full dictionary initialisation 252s Target id: _model_site.fract_xyz 252s Found explicit loop category alias: m for model_site 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Target id: _diffrn_orient_refln.hkl 252s Found explicit loop category alias: a for diffrn_orient_refln 252s Target id: geom_angle 252s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 252s dmin = ciffile['_geom.bond_distance_min'] 252s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_model_site.label'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range1 = range(len(ciffile[__pycitems[0]])) 252s for i in __loop_range1: 252s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 252s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_model_site.label'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range2 = range(len(ciffile[__pycitems[0]])) 252s for j in __loop_range2: 252s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 252s continue 252s 252s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 252s 252s d1 = numpy.linalg.norm( v1) 252s 252s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 252s continue 252s 252s 252s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 252s 252s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_model_site.label'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range3 = range(len(ciffile[__pycitems[0]])) 252s __loop_range3 = [a for a in __loop_range3 if a > j] 252s for k in __loop_range3: 252s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 252s continue 252s 252s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 252s 252s d2 = numpy.linalg.norm( v2) 252s 252s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 252s continue 252s 252s 252s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 252s 252s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 252s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 252s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 252s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 252s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 252s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 252s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 252s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 252s 252s 252s 252s 252s 252s 252s 252s 252s Target id: _refln.f_squared_meas_su 252s Target id: _diffrn_refln.hkl 252s Found explicit loop category alias: a for diffrn_refln 252s Target id: _space_group_symop.r 252s Target id: _cell.reciprocal_vector_b 252s Found explicit loop category alias: c for cell 252s Target id: _cell.convert_uij_to_betaij 252s Found explicit loop category alias: c for cell 252s Target id: _space_group.multiplicity 252s Target id: _geom_contact.distance 252s Found explicit loop category alias: c for geom_contact 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Target id: _refine_ls.f_calc_precision 252s Target id: _atom_sites_cartn_transform.mat_33 252s Target id: _atom_sites_cartn_transform.vector 252s Target id: _atom_sites_cartn_transform.mat_11 252s Target id: _refine_diff.density_max 252s Target id: _cell.vector_c 252s Target id: geom_contact 252s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 252s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_model_site.label'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range1 = range(len(ciffile[__pycitems[0]])) 252s for __pi1 in __loop_range1: 252s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 252s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 252s 252s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_model_site.label'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range2 = range(len(ciffile[__pycitems[0]])) 252s for __pi2 in __loop_range2: 252s if ciffile["_model_site.symop"][__pi2]!='1_555': 252s continue 252s 252s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 252s 252s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 252s 252s label = ciffile["_model_site.label"][__pi2] 252s 252s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_space_group_symop.id'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range3 = range(len(ciffile[__pycitems[0]])) 252s for ns in __loop_range3: 252s 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]) 252s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 252s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 252s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 252s tran = list( StarList([i,j,k])) 252s bxyz = drel_runtime.drel_add(axyz,tran) 252s 252s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 252s 252s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 252s 252s if dradc: 252s continue 252s 252s 252s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 252s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 252s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 252s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 252s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 252s 252s 252s 252s 252s 252s 252s 252s 252s 252s 252s 252s 252s Target id: _cell.reciprocal_length_b 252s Target id: _atom_sites_cartn_transform.mat_31 252s Target id: _space_group_symop.id 252s Target id: _atom_sites_cartn_transform.mat_21 252s Target id: _diffrn_orient_matrix.ubij 252s Found explicit loop category alias: o for diffrn_orient_matrix 252s Target id: _cell.reciprocal_angle_gamma 252s Found explicit loop category alias: c for cell 252s Target id: _geom_hbond.distance_ha 252s Found explicit loop category alias: g for geom_hbond 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Target id: _diffrn_reflns_transf_matrix.tij 252s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 252s Target id: _model_site.type_symbol 252s Target id: _refln.a_calc 252s Target id: _atom_site.cartn_xyz 252s Found explicit loop category alias: a for atom_site 252s Target id: _refln.f_complex 252s Found explicit loop category alias: r for refln 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_type_scat 252s Target id: _cell.volume 252s Found explicit loop category alias: c for cell 252s Target id: _atom_type.key 252s Target id: _reflns_shell.d_res_limits 252s Found explicit loop category alias: s for reflns_shell 252s Target id: _model_site.cartn_xyz 252s Found explicit loop category alias: m for model_site 252s Target id: _cell.reciprocal_length_c 252s Target id: _atom_type_scat.dispersion 252s Found explicit loop category alias: s for atom_type_scat 252s Target id: _cell.atomic_mass 252s Target id: _atom_sites_cartn_transform.mat_32 252s Target id: _atom_sites_cartn_transform.mat_12 252s Target id: _cell.orthogonal_matrix 252s Found explicit loop category alias: c for cell 252s Target id: _refln.f_meas_su 252s Target id: _atom_type_scat.cromer_mann_coeffs 252s Found explicit loop category alias: t for atom_type_scat 252s Target id: _exptl_crystal_face.hkl 252s Found explicit loop category alias: f for exptl_crystal_face 252s Target id: _refln.d_spacing 252s Target id: _space_group_symop.t 252s Target id: _refln.sin_theta_over_lambda 252s Found explicit loop category alias: r for refln 252s Target id: _atom_sites_cartn_transform.mat_22 252s Target id: _display_colour.rgb 252s Found explicit loop category alias: c for display_colour 252s Target id: _atom_site.site_symmetry_multiplicity 252s Found explicit loop category alias: a for atom_site 252s Target id: _atom_site_aniso.matrix_b 252s Found explicit loop category alias: a for atom_site_aniso 252s Target id: _atom_site.fract_xyz 252s Found explicit loop category alias: a for atom_site 252s Target id: _cell.reciprocal_orthogonal_matrix 252s Target id: _geom_bond.distance 252s Found explicit loop category alias: b for geom_bond 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Target id: _cell.reciprocal_vector_c 252s Found explicit loop category alias: c for cell 252s Target id: _refln.b_calc 252s Target id: _space_group_symop.seitz_matrix 252s Target id: _refln.a_meas 252s Target id: _atom_site_aniso.matrix_u 252s Found explicit loop category alias: a for atom_site_aniso 252s Target id: _atom_sites_fract_transform.vector 252s Found explicit loop category alias: t for atom_sites_fract_transform 252s Target id: _refine_diff.density_min 252s Target id: _atom_site_aniso.type_symbol 252s Target id: _atom_sites_cartn_transform.matrix 252s Target id: _diffrn_reflns.limit_min 252s Found explicit loop category alias: t for diffrn_reflns 252s Target id: _geom_hbond.distance_dh 252s Found explicit loop category alias: g for geom_hbond 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Target id: geom_torsion 252s Syntax error at position 1410, line 100558 token =, value = 252s Surrounding text: .atom_site_label_1 = m1.label 252s .atom_site_label_2 *= m2.label 252s .atom_site_label_3 = m3.label 252s 252s Syntax error in method for geom_torsion; leaving as is 252s ("", 'SyntaxError()') 252s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 252s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 252s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 252s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 252s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 252s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 252s tok = call_errorfunc(self.errorfunc, errtoken, self) 252s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 252s r = errorfunc(token) 252s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 252s raise SyntaxError 252s None 252s Target id: _exptl_crystal.f_000 252s Target id: _geom_hbond.angle_dha 252s Found explicit loop category alias: a for geom_hbond 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Target id: _model_site.radius_bond 252s Found explicit loop category alias: m for model_site 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_type 252s Target id: _reflns.limit_max 252s Found explicit loop category alias: t for reflns 252s Target id: _atom_site.tensor_beta 252s Found explicit loop category alias: a for atom_site 252s Target id: _cell.reciprocal_angle_beta 252s Found explicit loop category alias: c for cell 252s Target id: _refln.f_calc 252s Target id: _reflns.limit_min 252s Found explicit loop category alias: t for reflns 252s Target id: _exptl_crystal.density_diffrn 252s Target id: _refln.f_squared_meas 252s Target id: _atom_type_scat.hi_ang_fox_coeffs 252s Found explicit loop category alias: t for atom_type_scat 252s Target id: _geom_hbond.distance_da 252s Found explicit loop category alias: g for geom_hbond 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Target id: model_site 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_type 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_type 252s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 252s atomlist = list() 252s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_atom_site.label'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range1 = range(len(ciffile[__pycitems[0]])) 252s for __pi1 in __loop_range1: 252s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 252s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 252s 252s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 252s 252s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 252s 252s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 252s 252s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 252s 252s 252s molelist = list() 252s dmin = ciffile['_geom.bond_distance_min'] 252s m = 0 252s n = 0 252s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 252s if m1!=0: 252s continue 252s 252s m = drel_runtime.aug_add(m,1) 252s 252s n = drel_runtime.aug_add(n,1) 252s 252s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 252s 252s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 252s 252s while True: 252s connect = "no" 252s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 252s if m2!=m: 252s continue 252s 252s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 252s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 252s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_space_group_symop.id'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range2 = range(len(ciffile[__pycitems[0]])) 252s for ns in __loop_range2: 252s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 252s bxyz,tran = Closest( axyz,a2,ciffile) 252s 252s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 252s 252s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 252s 252s if d>dmin and d %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_model_site.label'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range1 = range(len(ciffile[__pycitems[0]])) 252s for i in __loop_range1: 252s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 252s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_model_site.label'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range2 = range(len(ciffile[__pycitems[0]])) 252s for j in __loop_range2: 252s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 252s continue 252s 252s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 252s 252s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 252s continue 252s 252s 252s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 252s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 252s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 252s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 252s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 252s 252s 252s 252s 252s 252s 252s Target id: _space_group_symop.rt 252s Target id: _atom_type_scat.dispersion_imag 252s Found explicit loop category alias: q for atom_type_scat 252s Target id: _model_site.adp_matrix_beta 252s Found explicit loop category alias: m for model_site 252s Set sub_subject to atom_site 252s Set sub_subject to space_group_symop 252s Target id: _cell.vector_a 252s Target id: _cell.convert_uiso_to_uij 252s Found explicit loop category alias: c for cell 252s Target id: _refln.hkl 252s Found explicit loop category alias: r for refln 252s Target id: _refln.form_factor_table 252s Found explicit loop category alias: r for refln 252s Target id: _atom_type_scat.dispersion_real 252s Found explicit loop category alias: q for atom_type_scat 252s Target id: _refine_diff.density_rms 252s Target id: _cell.reciprocal_length_a 252s Target id: _atom_sites_cartn_transform.mat_13 252s Target id: _atom_type.number_in_cell 252s Found explicit loop category alias: t for atom_type 252s Target id: _atom_type.radius_contact 252s Target id: _atom_site.type_symbol 252s Target id: _refln.f_squared_calc 252s Target id: _cell.vector_b 252s Target id: _geom_angle.value 252s Found explicit loop category alias: a for geom_angle 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Target id: _diffrn_standard_refln.hkl 252s Found explicit loop category alias: d for diffrn_standard_refln 252s Target id: _cell.metric_tensor 252s Found explicit loop category alias: c for cell 252s Target id: _refln.f_meas 252s Target id: _refine_ls.r_factor_all 252s Target id: _model_site.adp_eigen_system 252s Target id: _refln.intensity_calc 252s Target id: _cell.reciprocal_angle_alpha 252s Found explicit loop category alias: c for cell 252s Target id: _atom_sites_cartn_transform.mat_23 252s Target id: _exptl_crystal.colour 252s Target id: atom_type 252s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 252s typelist = list() 252s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_atom_site.label'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range1 = range(len(ciffile[__pycitems[0]])) 252s for __pi1 in __loop_range1: 252s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 252s if type not in typelist: 252s typelist = drel_runtime.aug_append(typelist,type) 252s 252s 252s 252s for type in copy(typelist): 252s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 252s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 252s 252s 252s 252s Target id: _diffrn_reflns.limit_max 252s Found explicit loop category alias: t for diffrn_reflns 252s Target id: _atom_sites_fract_transform.matrix 252s Found explicit loop category alias: a for atom_sites_fract_transform 252s Target id: _refln.b_meas 252s Target id: _space_group.crystal_system 252s 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 }'] 252s 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 }"] 252s 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 }'] 252s 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 }'] 252s 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 }"] 252s 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 }"] 252s 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 }"] 252s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 252s def Closest (v,w,ciffile): 252s d = numpy.subtract(v,w) 252s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 252s 252s Closest = list( [drel_runtime.drel_add(v,t),t]) 252s 252s 252s return Closest 252s 252s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 252s def AtomType (s,ciffile): 252s m = len( s) 252s n = 1 252s 252s if m>1 and s[1] not in '0123456789': 252s n = 2 252s 252s 252s if m>2 and s[2] in '+-': 252s n = 3 252s 252s 252s if m>3 and s[3] in '+-': 252s n = 4 252s 252s 252s AtomType = s[0:n] 252s 252s 252s return AtomType 252s 252s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 252s def SeitzFromJones (j,ciffile): 252s joneschrs = "123456xyz/,+- " 252s 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') 252s 252s axis = 0 252s 252s sign = 1 252s 252s inum = 0 252s 252s for i in range(0,numpy.subtract(len( j),1)+1,1): 252s c = j[i] 252s if c not in joneschrs: 252s print( 'illegal char in symmetry xyz') 252s 252s 252s if c==' ': 252s continue 252s 252s 252s if c==',': 252s axis = drel_runtime.aug_add(axis,1) 252s inum = 0 252s 252s sign = 1 252s 252s 252s elif c=='+': 252s sign = drel_runtime.drel_dot(+1,1) 252s 252s elif c=='-': 252s sign = drel_runtime.drel_dot(-1,1) 252s 252s elif c=='x': 252s s[axis,0] = sign 252s 252s elif c=='y': 252s s[axis,1] = sign 252s 252s elif c=='z': 252s s[axis,2] = sign 252s 252s else: 252s if inum==0: 252s m = int( c) 252s 252s if inum==1 and c!='/': 252s print( 'illegal num in symmetry xyz') 252s 252s 252s if inum==2: 252s n = int( c) 252s if n==5: 252s print( 'illegal translation in symmetry xyz') 252s 252s 252s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 252s 252s sign = 1 252s 252s 252s 252s inum = drel_runtime.aug_add(inum,1) 252s 252s 252s 252s 252s 252s SeitzFromJones = s 252s 252s 252s return SeitzFromJones 252s 252s Set sub_subject to space_group_symop 252s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 252s def SymEquiv (c,x,ciffile): 252s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 252s 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)) 252s 252s 252s return SymEquiv 252s 252s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 252s def Symop (n,t,ciffile): 252s d = drel_runtime.drel_add(t,5) 252s 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])) 252s 252s 252s return Symop 252s 252s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 252s def SymLat (s,ciffile): 252s if s[0]==' ': 252s v = StarList([5,5,5]) 252s 252s else: 252s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 252s 252s SymLat = numpy.subtract(v,5) 252s 252s 252s return SymLat 252s 252s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 252s def SymKey (s,ciffile): 252s if s=='.': 252s n = 1 252s 252s else: 252s n = int( s[0]) 252s 252s SymKey = n 252s 252s 252s return SymKey 252s 252s demo_dic0.1.1 is a DDLm dictionary 252s Import mode All applied to following frames 252s [] 252s Loopable cats:['diffrn_data_frame', 'diffrn_detector_axis', 'array_element_size', 'array_data', 'full_frame', 'diffrn_refln', 'diffrn_detector_element', 'simple_array_axis', 'goniometer_axis', 'diffrn_detector_monolithic_element', 'simple_data_axis', 'diffrn_detector', 'detector_axis', 'axis', 'diffrn_radiation', 'diffrn_scan', 'diffrn_scan_frame', 'array_structure_list_section', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_structure_list_axis', 'array_intensities', 'scan_array_data', 'diffrn_scan_frame_axis', 'array_structure', 'diffrn_scan_axis', 'diffrn_measurement_axis', 'diffrn_scan_simple', 'diffrn_scan_simple_frames', 'array_structure_list', 'diffrn_measurement', 'diffrn_scan_frame_monitor'] 252s Expansion list:{} 252s Expansion cat/obj values: {} 252s Keys for categories{'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_data': [['_array_data.binary_id']], 'full_frame': [['_full_frame.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'simple_array_axis': [['_detector_axis.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'detector_axis': [['_detector_axis.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']]} 252s Doing full dictionary initialisation 252s Target id: _diffrn_scan_simple.axis_id 252s Found explicit loop category alias: dss for diffrn_scan_simple 252s Target id: _diffrn_scan.number_of_detectors 252s Target id: _full_frame.frame_id 252s Target id: array_data 252s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 252s __pyallitems = {'_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range2 = range(len(ciffile[__pycitems[0]])) 252s for __pi2 in __loop_range2: 252s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 252s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 252s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 252s 252s 252s 252s 252s Target id: _axis.key 252s Target id: _diffrn_data_frame.key 252s Found explicit loop category alias: ddf for diffrn_data_frame 252s Target id: _diffrn_detector_monolithic_element.key 252s Target id: simple_array_axis 252s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 252s seen_sets = list() 252s seen_axes = list() 252s coupled_sets = list() 252s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range1 = range(len(ciffile[__pycitems[0]])) 252s for __pi1 in __loop_range1: 252s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 252s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 252s 252s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 252s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 252s 252s else: 252s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 252s 252s 252s 252s coupled_axes = list() 252s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range2 = range(len(ciffile[__pycitems[0]])) 252s for __pi2 in __loop_range2: 252s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 252s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 252s 252s 252s __pyallitems = {'_axis.id', '_axis.offset[1]', '_axis.type', '_axis.rotation', '_axis.rotation_axis', '_axis.equipment_component', '_axis.offset[2]', '_axis.vector[3]', '_axis.vector[1]', '_axis.vector_convention2', '_axis.system', '_axis.offset_convention2', '_axis.vector', '_axis.offset[3]', '_axis.offset', '_axis.vector[2]', '_axis.depends_on', '_axis.equipment', '_axis.key'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_axis.id'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range2 = range(len(ciffile[__pycitems[0]])) 252s for __pi2 in __loop_range2: 252s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 252s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 252s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 252s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 252s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 252s 252s 252s 252s 252s Target id: _axis.offset_convention2 252s Target id: _axis.offset 252s Target id: simple_data_axis 252s Set sub_subject to diffrn_scan 252s Set sub_subject to full_frame 252s Set sub_subject to diffrn_scan_simple 252s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 252s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_scan_array_data.scan_id'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range1 = range(len(ciffile[__pycitems[0]])) 252s for __pi1 in __loop_range1: 252s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 252s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 252s 252s frame_key = StarList([scan_id,one_frame_id]) 252s 252s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 252s 252s maxprec = 0 252s 252s __pyallitems = {'_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.index', '_array_structure_list.direction', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.id'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_array_structure_list.array_id'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range2 = range(len(ciffile[__pycitems[0]])) 252s for __pi2 in __loop_range2: 252s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 252s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 252s precedence = ciffile["_array_structure_list.precedence"][__pi2] 252s 252s maxprec = max( StarList([maxprec,precedence])) 252s 252s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range3 = range(len(ciffile[__pycitems[0]])) 252s for __pi3 in __loop_range3: 252s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 252s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 252s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 252s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 252s 252s 252s 252s 252s 252s 252s 252s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 252s __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')]}) 252s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 252s 252s 252s 252s 252s Target id: diffrn_scan_frame 252s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 252s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 252s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 252s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 252s 252s 252s 252s Target id: _simple_array_axis.offset_convention2 252s Found explicit loop category alias: saa for simple_array_axis 252s Target id: _array_structure_list.id 252s Target id: _axis.vector[2] 252s Target id: _simple_array_axis.vector_convention2 252s Found explicit loop category alias: saa for simple_array_axis 252s Target id: _axis.vector_convention2 252s Target id: scan_array_data 252s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 252s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range1 = range(len(ciffile[__pycitems[0]])) 252s for __pi1 in __loop_range1: 252s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 252s 252s 252s 252s Target id: _diffrn_data_frame.detector_element_key 252s Target id: _diffrn_scan_axis.key 252s Target id: _full_frame.scan_id 252s Target id: _full_frame.id 252s Target id: _diffrn_scan_simple_frames.id 252s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 252s Target id: _axis.vector 252s Target id: _diffrn_scan.number_of_scanned_axes 252s Found explicit loop category alias: ds for diffrn_scan 252s Target id: _scan_array_data.array_data 252s Found explicit loop category alias: sad for scan_array_data 252s Set sub_subject to diffrn_scan 252s Set sub_subject to diffrn_scan_frame 252s Set sub_subject to full_frame 252s Set sub_subject to array_data 252s Target id: _diffrn_detector_element.key 252s Target id: _array_structure_list_axis.id 252s Target id: diffrn_scan_simple_frames 252s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 252s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_scan_array_data.scan_id'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range1 = range(len(ciffile[__pycitems[0]])) 252s for __pi1 in __loop_range1: 252s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 252s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 252s __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)]]}) 252s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 252s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 252s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 252s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 252s __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))])]}) 252s 252s 252s 252s 252s Target id: _diffrn_scan_frame.key 252s Target id: _diffrn_detector.number_of_elements 252s Found explicit loop category alias: dd for diffrn_detector 252s Target id: _axis.vector[3] 252s Target id: _axis.vector[1] 252s Target id: _diffrn_scan.frame_id_start 252s Found explicit loop category alias: ds for diffrn_scan 252s All recursive calls will set allow_defaults to False 252s Recursion watch: call stack: ['_full_frame.id'] 252s Aliases for _full_frame.id: [] 252s **Now constructing category full_frame using DDLm attributes** 252s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 252s Aliases for _diffrn_data_frame.detector_element_key: [] 252s Executing function for _diffrn_data_frame.detector_element_key: 252s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 252s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 252s Function passed variables 'element1' 'adscq210-sn457' 252s Function passed variables 'element1' 'adscq210-sn457' 252s Function passed variables 'element1' 'adscq210-sn457' 252s Function passed variables 'element1' 'adscq210-sn457' 252s Function passed variables 'element1' 'adscq210-sn457' 252s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.id'] 252s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 252s _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']] 252s 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']} 252s 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']] 252s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 252s Aliases for _diffrn_detector_monolithic_element.key: [] 252s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 252s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 252s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 252s Aliases for _diffrn_detector_monolithic.id: [] 252s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 252s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 252s Aliases for _diffrn_detector.number_of_elements: [] 252s Executing function for _diffrn_detector.number_of_elements: 252s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 252s Function passed variables 'adscq210-sn457' 252s names in cat = {'_diffrn_detector_element.detector_id', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_units'} 252s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 252s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 252s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 252s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.type', '_diffrn_detector.id', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_axes', '_diffrn_detector.diffrn_id'] 252s _diffrn_detector.type: is_value False provide_value False value ['ADSC QUANTUM210'] 252s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 252s Turning [1] into string 252s 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']} 252s Set _diffrn_detector.number_of_elements to derived value [1] 252s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 252s Source dataname set: {'number_of_axes', 'layer_thickness', 'gain_setting', 'make', 'number_of_elements', 'id', 'description', 'diffrn_id'} 252s Target dataname set: {'id'} 252s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 252s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 252s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 252s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 252s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 252s 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']} 252s Fixing item order for ['_diffrn_detector_monolithic.id'] 252s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 252s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 252s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 252s Aliases for _diffrn_detector_element.key: [] 252s Executing function for _diffrn_detector_element.key: 252s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 252s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 252s Function passed variables 'element1' 'adscq210-sn457' 252s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 252s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 252s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 252s 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']} 252s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 252s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 252s Source dataname set: {'reference_center_fast', 'detector_id', 'reference_center_slow', 'id', 'key', 'reference_center_units'} 252s Target dataname set: {'id', 'detector_id', 'key'} 252s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 252s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 252s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 252s Source dataname set: {'id'} 252s Target dataname set: {'id', 'detector_id', 'key'} 252s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 252s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 252s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 252s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 252s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 252s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 252s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 252s 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']} 252s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 252s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 252s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 252s 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']} 252s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 252s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 252s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 253s 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', '_a.rray_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']} 253s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 253s **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']} 253s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 253s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key'] 253s Aliases for _diffrn_data_frame.key: [] 253s Executing function for _diffrn_data_frame.key: 253s _diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 253s _diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 253s Function passed variables 'scan1' 'frame1' 253s Function passed variables 'scan1' 'frame2' 253s Function passed variables 'scan1' 'frame3' 253s Function passed variables 'scan1' 'frame4' 253s Function passed variables 'scan1' 'frame5' 253s Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.id'] 253s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 253s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 253s 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']} 253s Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 253s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 253s Source dataname set: {'array_id', 'array_section_id', 'detector_element_id', 'center_units', 'details', 'center_fast', 'binary_id', 'detector_id', 'scan_id', 'key', 'id', 'detector_element_key', 'center_slow'} 253s Target dataname set: {'array_id', 'detector_element_id', 'binary_id', 'frame_id', 'id', 'detector_element_key', 'scan_id'} 253s Projecting through following datanames from diffrn_data_frame to full_frame{'array_id', 'detector_element_id', 'binary_id', 'scan_id'} 253s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 253s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 253s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 253s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 253s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 253s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 253s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 253s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 253s Source dataname set: {'id', 'detector_id', 'key'} 253s Target dataname set: {'array_id', 'detector_element_id', 'binary_id', 'frame_id', 'id', 'detector_element_key', 'scan_id'} 253s Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset() 253s Adding _full_frame.id, found pre-existing names: [] 253s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 253s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 253s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 253s 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']} 253s Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id'] 253s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 253s _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']] 253s 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']} 253s Adding _full_frame.array_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.id'] 253s _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']] 253s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 253s 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.array_id']} 253s Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.id', '_full_frame.array_id'] 253s _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']] 253s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 253s 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.array_id', '_full_frame.detector_element_id']} 253s Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.detector_element_id', '_full_frame.detector_element_key', '_full_frame.id', '_full_frame.array_id'] 253s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 253s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 254s 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.array_id', '_full_frame.detector_element_id', '_full_frame.binary_id']} 254s Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.binary_id', '_full_frame.detector_element_id', '_full_frame.detector_element_key', '_full_frame.id', '_full_frame.array_id'] 254s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 254s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 254s 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.array_id', '_full_frame.detector_element_id', '_full_frame.binary_id', '_full_frame.scan_id']} 254s Fixing item order for ['_full_frame.id'] 254s **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.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_full_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_full_frame.binary_id': ['1', '2', '3', '4', '5'], '_full_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 254s Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 254s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 254s Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 254s CIF_CORE3.0.06 is a DDLm dictionary 254s Import mode All applied to following frames 255s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 255s TEMPL_ATTR1.4.08 is a DDLm dictionary 255s Import mode All applied to following frames 255s [] 255s Loopable cats:[] 255s Expansion list:{} 255s Expansion cat/obj values: {} 255s Keys for categories{} 255s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 255s COM_VAL1.4.05 is a DDLm dictionary 255s Import mode All applied to following frames 255s [] 255s Loopable cats:[] 255s Expansion list:{} 255s Expansion cat/obj values: {} 255s Keys for categories{} 255s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 255s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 255s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 255s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 255s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 255s Doing full dictionary initialisation 255s Target id: _model_site.fract_xyz 255s Found explicit loop category alias: m for model_site 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Target id: _diffrn_orient_refln.hkl 255s Found explicit loop category alias: a for diffrn_orient_refln 255s Target id: geom_angle 255s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 255s dmin = ciffile['_geom.bond_distance_min'] 255s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_model_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range1 = range(len(ciffile[__pycitems[0]])) 255s for i in __loop_range1: 255s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 255s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_model_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range2 = range(len(ciffile[__pycitems[0]])) 255s for j in __loop_range2: 255s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 255s continue 255s 255s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 255s 255s d1 = numpy.linalg.norm( v1) 255s 255s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 255s continue 255s 255s 255s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 255s 255s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_model_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range3 = range(len(ciffile[__pycitems[0]])) 255s __loop_range3 = [a for a in __loop_range3 if a > j] 255s for k in __loop_range3: 255s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 255s continue 255s 255s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 255s 255s d2 = numpy.linalg.norm( v2) 255s 255s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 255s continue 255s 255s 255s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 255s 255s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 255s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 255s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 255s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 255s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 255s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 255s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 255s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 255s 255s 255s 255s 255s 255s 255s 255s 255s Target id: _refln.f_squared_meas_su 255s Target id: _diffrn_refln.hkl 255s Found explicit loop category alias: a for diffrn_refln 255s Target id: _space_group_symop.r 255s Target id: _cell.reciprocal_vector_b 255s Found explicit loop category alias: c for cell 255s Target id: _cell.convert_uij_to_betaij 255s Found explicit loop category alias: c for cell 255s Target id: _space_group.multiplicity 255s Target id: _geom_contact.distance 255s Found explicit loop category alias: c for geom_contact 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Target id: _refine_ls.f_calc_precision 255s Target id: _atom_sites_cartn_transform.mat_33 255s Target id: _atom_sites_cartn_transform.vector 255s Target id: _atom_sites_cartn_transform.mat_11 255s Target id: _refine_diff.density_max 255s Target id: _cell.vector_c 255s Target id: geom_contact 255s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 255s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_model_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range1 = range(len(ciffile[__pycitems[0]])) 255s for __pi1 in __loop_range1: 255s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 255s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 255s 255s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_model_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range2 = range(len(ciffile[__pycitems[0]])) 255s for __pi2 in __loop_range2: 255s if ciffile["_model_site.symop"][__pi2]!='1_555': 255s continue 255s 255s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 255s 255s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 255s 255s label = ciffile["_model_site.label"][__pi2] 255s 255s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_space_group_symop.id'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range3 = range(len(ciffile[__pycitems[0]])) 255s for ns in __loop_range3: 255s 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]) 255s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 255s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 255s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 255s tran = list( StarList([i,j,k])) 255s bxyz = drel_runtime.drel_add(axyz,tran) 255s 255s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 255s 255s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 255s 255s if dradc: 255s continue 255s 255s 255s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 255s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 255s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 255s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 255s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 255s 255s 255s 255s 255s 255s 255s 255s 255s 255s 255s 255s 255s Target id: _cell.reciprocal_length_b 255s Target id: _atom_sites_cartn_transform.mat_31 255s Target id: _space_group_symop.id 255s Target id: _atom_sites_cartn_transform.mat_21 255s Target id: _diffrn_orient_matrix.ubij 255s Found explicit loop category alias: o for diffrn_orient_matrix 255s Target id: _cell.reciprocal_angle_gamma 255s Found explicit loop category alias: c for cell 255s Target id: _geom_hbond.distance_ha 255s Found explicit loop category alias: g for geom_hbond 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Target id: _diffrn_reflns_transf_matrix.tij 255s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 255s Target id: _model_site.type_symbol 255s Target id: _refln.a_calc 255s Target id: _atom_site.cartn_xyz 255s Found explicit loop category alias: a for atom_site 255s Target id: _refln.f_complex 255s Found explicit loop category alias: r for refln 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_type_scat 255s Target id: _cell.volume 255s Found explicit loop category alias: c for cell 255s Target id: _atom_type.key 255s Target id: _reflns_shell.d_res_limits 255s Found explicit loop category alias: s for reflns_shell 255s Target id: _model_site.cartn_xyz 255s Found explicit loop category alias: m for model_site 255s Target id: _cell.reciprocal_length_c 255s Target id: _atom_type_scat.dispersion 255s Found explicit loop category alias: s for atom_type_scat 255s Target id: _cell.atomic_mass 255s Target id: _atom_sites_cartn_transform.mat_32 255s Target id: _atom_sites_cartn_transform.mat_12 255s Target id: _cell.orthogonal_matrix 255s Found explicit loop category alias: c for cell 255s Target id: _refln.f_meas_su 255s Target id: _atom_type_scat.cromer_mann_coeffs 255s Found explicit loop category alias: t for atom_type_scat 255s Target id: _exptl_crystal_face.hkl 255s Found explicit loop category alias: f for exptl_crystal_face 255s Target id: _refln.d_spacing 255s Target id: _space_group_symop.t 255s Target id: _refln.sin_theta_over_lambda 255s Found explicit loop category alias: r for refln 255s Target id: _atom_sites_cartn_transform.mat_22 255s Target id: _display_colour.rgb 255s Found explicit loop category alias: c for display_colour 255s Target id: _atom_site.site_symmetry_multiplicity 255s Found explicit loop category alias: a for atom_site 255s Target id: _atom_site_aniso.matrix_b 255s Found explicit loop category alias: a for atom_site_aniso 255s Target id: _atom_site.fract_xyz 255s Found explicit loop category alias: a for atom_site 255s Target id: _cell.reciprocal_orthogonal_matrix 255s Target id: _geom_bond.distance 255s Found explicit loop category alias: b for geom_bond 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Target id: _cell.reciprocal_vector_c 255s Found explicit loop category alias: c for cell 255s Target id: _refln.b_calc 255s Target id: _space_group_symop.seitz_matrix 255s Target id: _refln.a_meas 255s Target id: _atom_site_aniso.matrix_u 255s Found explicit loop category alias: a for atom_site_aniso 255s Target id: _atom_sites_fract_transform.vector 255s Found explicit loop category alias: t for atom_sites_fract_transform 255s Target id: _refine_diff.density_min 255s Target id: _atom_site_aniso.type_symbol 255s Target id: _atom_sites_cartn_transform.matrix 255s Target id: _diffrn_reflns.limit_min 255s Found explicit loop category alias: t for diffrn_reflns 255s Target id: _geom_hbond.distance_dh 255s Found explicit loop category alias: g for geom_hbond 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Target id: geom_torsion 255s Syntax error at position 1410, line 107279 token =, value = 255s Surrounding text: .atom_site_label_1 = m1.label 255s .atom_site_label_2 *= m2.label 255s .atom_site_label_3 = m3.label 255s 255s Syntax error in method for geom_torsion; leaving as is 255s ("", 'SyntaxError()') 255s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 255s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 255s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 255s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 255s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 255s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 255s tok = call_errorfunc(self.errorfunc, errtoken, self) 255s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 255s r = errorfunc(token) 255s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 255s raise SyntaxError 255s None 255s Target id: _exptl_crystal.f_000 255s Target id: _geom_hbond.angle_dha 255s Found explicit loop category alias: a for geom_hbond 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Target id: _model_site.radius_bond 255s Found explicit loop category alias: m for model_site 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_type 255s Target id: _reflns.limit_max 255s Found explicit loop category alias: t for reflns 255s Target id: _atom_site.tensor_beta 255s Found explicit loop category alias: a for atom_site 255s Target id: _cell.reciprocal_angle_beta 255s Found explicit loop category alias: c for cell 255s Target id: _refln.f_calc 255s Target id: _reflns.limit_min 255s Found explicit loop category alias: t for reflns 255s Target id: _exptl_crystal.density_diffrn 255s Target id: _refln.f_squared_meas 255s Target id: _atom_type_scat.hi_ang_fox_coeffs 255s Found explicit loop category alias: t for atom_type_scat 255s Target id: _geom_hbond.distance_da 255s Found explicit loop category alias: g for geom_hbond 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Target id: model_site 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_type 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_type 255s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 255s atomlist = list() 255s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_atom_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range1 = range(len(ciffile[__pycitems[0]])) 255s for __pi1 in __loop_range1: 255s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 255s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 255s 255s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 255s 255s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 255s 255s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 255s 255s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 255s 255s 255s molelist = list() 255s dmin = ciffile['_geom.bond_distance_min'] 255s m = 0 255s n = 0 255s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 255s if m1!=0: 255s continue 255s 255s m = drel_runtime.aug_add(m,1) 255s 255s n = drel_runtime.aug_add(n,1) 255s 255s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 255s 255s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 255s 255s while True: 255s connect = "no" 255s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 255s if m2!=m: 255s continue 255s 255s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 255s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 255s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_space_group_symop.id'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range2 = range(len(ciffile[__pycitems[0]])) 255s for ns in __loop_range2: 255s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 255s bxyz,tran = Closest( axyz,a2,ciffile) 255s 255s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 255s 255s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 255s 255s if d>dmin and d %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_model_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range1 = range(len(ciffile[__pycitems[0]])) 255s for i in __loop_range1: 255s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 255s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_model_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range2 = range(len(ciffile[__pycitems[0]])) 255s for j in __loop_range2: 255s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 255s continue 255s 255s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 255s 255s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 255s continue 255s 255s 255s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 255s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 255s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 255s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 255s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 255s 255s 255s 255s 255s 255s 255s Target id: _space_group_symop.rt 255s Target id: _atom_type_scat.dispersion_imag 255s Found explicit loop category alias: q for atom_type_scat 255s Target id: _model_site.adp_matrix_beta 255s Found explicit loop category alias: m for model_site 255s Set sub_subject to atom_site 255s Set sub_subject to space_group_symop 255s Target id: _cell.vector_a 255s Target id: _cell.convert_uiso_to_uij 255s Found explicit loop category alias: c for cell 255s Target id: _refln.hkl 255s Found explicit loop category alias: r for refln 255s Target id: _refln.form_factor_table 255s Found explicit loop category alias: r for refln 255s Target id: _atom_type_scat.dispersion_real 255s Found explicit loop category alias: q for atom_type_scat 255s Target id: _refine_diff.density_rms 255s Target id: _cell.reciprocal_length_a 255s Target id: _atom_sites_cartn_transform.mat_13 255s Target id: _atom_type.number_in_cell 255s Found explicit loop category alias: t for atom_type 255s Target id: _atom_type.radius_contact 255s Target id: _atom_site.type_symbol 255s Target id: _refln.f_squared_calc 255s Target id: _cell.vector_b 255s Target id: _geom_angle.value 255s Found explicit loop category alias: a for geom_angle 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Target id: _diffrn_standard_refln.hkl 255s Found explicit loop category alias: d for diffrn_standard_refln 255s Target id: _cell.metric_tensor 255s Found explicit loop category alias: c for cell 255s Target id: _refln.f_meas 255s Target id: _refine_ls.r_factor_all 255s Target id: _model_site.adp_eigen_system 255s Target id: _refln.intensity_calc 255s Target id: _cell.reciprocal_angle_alpha 255s Found explicit loop category alias: c for cell 255s Target id: _atom_sites_cartn_transform.mat_23 255s Target id: _exptl_crystal.colour 255s Target id: atom_type 255s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 255s typelist = list() 255s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_atom_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range1 = range(len(ciffile[__pycitems[0]])) 255s for __pi1 in __loop_range1: 255s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 255s if type not in typelist: 255s typelist = drel_runtime.aug_append(typelist,type) 255s 255s 255s 255s for type in copy(typelist): 255s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 255s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 255s 255s 257s . 257s Target id: _diffrn_reflns.limit_max 257s Found explicit loop category alias: t for diffrn_reflns 257s Target id: _atom_sites_fract_transform.matrix 257s Found explicit loop category alias: a for atom_sites_fract_transform 257s Target id: _refln.b_meas 257s Target id: _space_group.crystal_system 257s 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 }'] 257s 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 }"] 257s 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 }'] 257s 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 }'] 257s 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 }"] 257s 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 }"] 257s 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 }"] 257s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 257s def Closest (v,w,ciffile): 257s d = numpy.subtract(v,w) 257s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 257s 257s Closest = list( [drel_runtime.drel_add(v,t),t]) 257s 257s 257s return Closest 257s 257s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 257s def AtomType (s,ciffile): 257s m = len( s) 257s n = 1 257s 257s if m>1 and s[1] not in '0123456789': 257s n = 2 257s 257s 257s if m>2 and s[2] in '+-': 257s n = 3 257s 257s 257s if m>3 and s[3] in '+-': 257s n = 4 257s 257s 257s AtomType = s[0:n] 257s 257s 257s return AtomType 257s 257s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 257s def SeitzFromJones (j,ciffile): 257s joneschrs = "123456xyz/,+- " 257s 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') 257s 257s axis = 0 257s 257s sign = 1 257s 257s inum = 0 257s 257s for i in range(0,numpy.subtract(len( j),1)+1,1): 257s c = j[i] 257s if c not in joneschrs: 257s print( 'illegal char in symmetry xyz') 257s 257s 257s if c==' ': 257s continue 257s 257s 257s if c==',': 257s axis = drel_runtime.aug_add(axis,1) 257s inum = 0 257s 257s sign = 1 257s 257s 257s elif c=='+': 257s sign = drel_runtime.drel_dot(+1,1) 257s 257s elif c=='-': 257s sign = drel_runtime.drel_dot(-1,1) 257s 257s elif c=='x': 257s s[axis,0] = sign 257s 257s elif c=='y': 257s s[axis,1] = sign 257s 257s elif c=='z': 257s s[axis,2] = sign 257s 257s else: 257s if inum==0: 257s m = int( c) 257s 257s if inum==1 and c!='/': 257s print( 'illegal num in symmetry xyz') 257s 257s 257s if inum==2: 257s n = int( c) 257s if n==5: 257s print( 'illegal translation in symmetry xyz') 257s 257s 257s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 257s 257s sign = 1 257s 257s 257s 257s inum = drel_runtime.aug_add(inum,1) 257s 257s 257s 257s 257s 257s SeitzFromJones = s 257s 257s 257s return SeitzFromJones 257s 257s Set sub_subject to space_group_symop 257s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 257s def SymEquiv (c,x,ciffile): 257s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 257s 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)) 257s 257s 257s return SymEquiv 257s 257s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 257s def Symop (n,t,ciffile): 257s d = drel_runtime.drel_add(t,5) 257s 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])) 257s 257s 257s return Symop 257s 257s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 257s def SymLat (s,ciffile): 257s if s[0]==' ': 257s v = StarList([5,5,5]) 257s 257s else: 257s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 257s 257s SymLat = numpy.subtract(v,5) 257s 257s 257s return SymLat 257s 257s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 257s def SymKey (s,ciffile): 257s if s=='.': 257s n = 1 257s 257s else: 257s n = int( s[0]) 257s 257s SymKey = n 257s 257s 257s return SymKey 257s 257s CIF_CORE3.0.06 is a DDLm dictionary 257s Import mode All applied to following frames 257s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 257s TEMPL_ATTR1.4.08 is a DDLm dictionary 257s Import mode All applied to following frames 257s [] 257s Loopable cats:[] 257s Expansion list:{} 257s Expansion cat/obj values: {} 257s Keys for categories{} 257s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 257s COM_VAL1.4.05 is a DDLm dictionary 257s Import mode All applied to following frames 257s [] 257s Loopable cats:[] 257s Expansion list:{} 257s Expansion cat/obj values: {} 257s Keys for categories{} 257s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 257s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 257s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 257s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 258s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 258s Doing full dictionary initialisation 258s Target id: _model_site.fract_xyz 258s Found explicit loop category alias: m for model_site 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: _diffrn_orient_refln.hkl 258s Found explicit loop category alias: a for diffrn_orient_refln 258s Target id: geom_angle 258s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 258s dmin = ciffile['_geom.bond_distance_min'] 258s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_model_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range1 = range(len(ciffile[__pycitems[0]])) 258s for i in __loop_range1: 258s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 258s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_model_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range2 = range(len(ciffile[__pycitems[0]])) 258s for j in __loop_range2: 258s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 258s continue 258s 258s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 258s 258s d1 = numpy.linalg.norm( v1) 258s 258s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 258s continue 258s 258s 258s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 258s 258s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_model_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range3 = range(len(ciffile[__pycitems[0]])) 258s __loop_range3 = [a for a in __loop_range3 if a > j] 258s for k in __loop_range3: 258s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 258s continue 258s 258s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 258s 258s d2 = numpy.linalg.norm( v2) 258s 258s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 258s continue 258s 258s 258s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 258s 258s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 258s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 258s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 258s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 258s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 258s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 258s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 258s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 258s 258s 258s 258s 258s 258s 258s 258s 258s Target id: _refln.f_squared_meas_su 258s Target id: _diffrn_refln.hkl 258s Found explicit loop category alias: a for diffrn_refln 258s Target id: _space_group_symop.r 258s Target id: _cell.reciprocal_vector_b 258s Found explicit loop category alias: c for cell 258s Target id: _cell.convert_uij_to_betaij 258s Found explicit loop category alias: c for cell 258s Target id: _space_group.multiplicity 258s Target id: _geom_contact.distance 258s Found explicit loop category alias: c for geom_contact 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: _refine_ls.f_calc_precision 258s Target id: _atom_sites_cartn_transform.mat_33 258s Target id: _atom_sites_cartn_transform.vector 258s Target id: _atom_sites_cartn_transform.mat_11 258s Target id: _refine_diff.density_max 258s Target id: _cell.vector_c 258s Target id: geom_contact 258s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 258s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_model_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range1 = range(len(ciffile[__pycitems[0]])) 258s for __pi1 in __loop_range1: 258s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 258s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 258s 258s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_model_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range2 = range(len(ciffile[__pycitems[0]])) 258s for __pi2 in __loop_range2: 258s if ciffile["_model_site.symop"][__pi2]!='1_555': 258s continue 258s 258s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 258s 258s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 258s 258s label = ciffile["_model_site.label"][__pi2] 258s 258s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_space_group_symop.id'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range3 = range(len(ciffile[__pycitems[0]])) 258s for ns in __loop_range3: 258s 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]) 258s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 258s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 258s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 258s tran = list( StarList([i,j,k])) 258s bxyz = drel_runtime.drel_add(axyz,tran) 258s 258s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 258s 258s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 258s 258s if dradc: 258s continue 258s 258s 258s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 258s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 258s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 258s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 258s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 258s 258s 258s 258s 258s 258s 258s 258s 258s 258s 258s 258s 258s Target id: _cell.reciprocal_length_b 258s Target id: _atom_sites_cartn_transform.mat_31 258s Target id: _space_group_symop.id 258s Target id: _atom_sites_cartn_transform.mat_21 258s Target id: _diffrn_orient_matrix.ubij 258s Found explicit loop category alias: o for diffrn_orient_matrix 258s Target id: _cell.reciprocal_angle_gamma 258s Found explicit loop category alias: c for cell 258s Target id: _geom_hbond.distance_ha 258s Found explicit loop category alias: g for geom_hbond 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: _diffrn_reflns_transf_matrix.tij 258s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 258s Target id: _model_site.type_symbol 258s Target id: _refln.a_calc 258s Target id: _atom_site.cartn_xyz 258s Found explicit loop category alias: a for atom_site 258s Target id: _refln.f_complex 258s Found explicit loop category alias: r for refln 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_type_scat 258s Target id: _cell.volume 258s Found explicit loop category alias: c for cell 258s Target id: _atom_type.key 258s Target id: _reflns_shell.d_res_limits 258s Found explicit loop category alias: s for reflns_shell 258s Target id: _model_site.cartn_xyz 258s Found explicit loop category alias: m for model_site 258s Target id: _cell.reciprocal_length_c 258s Target id: _atom_type_scat.dispersion 258s Found explicit loop category alias: s for atom_type_scat 258s Target id: _cell.atomic_mass 258s Target id: _atom_sites_cartn_transform.mat_32 258s Target id: _atom_sites_cartn_transform.mat_12 258s Target id: _cell.orthogonal_matrix 258s Found explicit loop category alias: c for cell 258s Target id: _refln.f_meas_su 258s Target id: _atom_type_scat.cromer_mann_coeffs 258s Found explicit loop category alias: t for atom_type_scat 258s Target id: _exptl_crystal_face.hkl 258s Found explicit loop category alias: f for exptl_crystal_face 258s Target id: _refln.d_spacing 258s Target id: _space_group_symop.t 258s Target id: _refln.sin_theta_over_lambda 258s Found explicit loop category alias: r for refln 258s Target id: _atom_sites_cartn_transform.mat_22 258s Target id: _display_colour.rgb 258s Found explicit loop category alias: c for display_colour 258s Target id: _atom_site.site_symmetry_multiplicity 258s Found explicit loop category alias: a for atom_site 258s Target id: _atom_site_aniso.matrix_b 258s Found explicit loop category alias: a for atom_site_aniso 258s Target id: _atom_site.fract_xyz 258s Found explicit loop category alias: a for atom_site 258s Target id: _cell.reciprocal_orthogonal_matrix 258s Target id: _geom_bond.distance 258s Found explicit loop category alias: b for geom_bond 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: _cell.reciprocal_vector_c 258s Found explicit loop category alias: c for cell 258s Target id: _refln.b_calc 258s Target id: _space_group_symop.seitz_matrix 258s Target id: _refln.a_meas 258s Target id: _atom_site_aniso.matrix_u 258s Found explicit loop category alias: a for atom_site_aniso 258s Target id: _atom_sites_fract_transform.vector 258s Found explicit loop category alias: t for atom_sites_fract_transform 258s Target id: _refine_diff.density_min 258s Target id: _atom_site_aniso.type_symbol 258s Target id: _atom_sites_cartn_transform.matrix 258s Target id: _diffrn_reflns.limit_min 258s Found explicit loop category alias: t for diffrn_reflns 258s Target id: _geom_hbond.distance_dh 258s Found explicit loop category alias: g for geom_hbond 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: geom_torsion 258s Syntax error at position 1410, line 113333 token =, value = 258s Surrounding text: .atom_site_label_1 = m1.label 258s .atom_site_label_2 *= m2.label 258s .atom_site_label_3 = m3.label 258s 258s Syntax error in method for geom_torsion; leaving as is 258s ("", 'SyntaxError()') 258s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 258s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 258s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 258s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 258s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 258s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 258s tok = call_errorfunc(self.errorfunc, errtoken, self) 258s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 258s r = errorfunc(token) 258s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 258s raise SyntaxError 258s None 258s Target id: _exptl_crystal.f_000 258s Target id: _geom_hbond.angle_dha 258s Found explicit loop category alias: a for geom_hbond 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: _model_site.radius_bond 258s Found explicit loop category alias: m for model_site 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_type 258s Target id: _reflns.limit_max 258s Found explicit loop category alias: t for reflns 258s Target id: _atom_site.tensor_beta 258s Found explicit loop category alias: a for atom_site 258s Target id: _cell.reciprocal_angle_beta 258s Found explicit loop category alias: c for cell 258s Target id: _refln.f_calc 258s Target id: _reflns.limit_min 258s Found explicit loop category alias: t for reflns 258s Target id: _exptl_crystal.density_diffrn 258s Target id: _refln.f_squared_meas 258s Target id: _atom_type_scat.hi_ang_fox_coeffs 258s Found explicit loop category alias: t for atom_type_scat 258s Target id: _geom_hbond.distance_da 258s Found explicit loop category alias: g for geom_hbond 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: model_site 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_type 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_type 258s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 258s atomlist = list() 258s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_atom_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range1 = range(len(ciffile[__pycitems[0]])) 258s for __pi1 in __loop_range1: 258s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 258s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 258s 258s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 258s 258s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 258s 258s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 258s 258s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 258s 258s 258s molelist = list() 258s dmin = ciffile['_geom.bond_distance_min'] 258s m = 0 258s n = 0 258s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 258s if m1!=0: 258s continue 258s 258s m = drel_runtime.aug_add(m,1) 258s 258s n = drel_runtime.aug_add(n,1) 258s 258s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 258s 258s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 258s 258s while True: 258s connect = "no" 258s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 258s if m2!=m: 258s continue 258s 258s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 258s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 258s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_space_group_symop.id'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range2 = range(len(ciffile[__pycitems[0]])) 258s for ns in __loop_range2: 258s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 258s bxyz,tran = Closest( axyz,a2,ciffile) 258s 258s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 258s 258s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 258s 258s if d>dmin and d %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_model_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range1 = range(len(ciffile[__pycitems[0]])) 258s for i in __loop_range1: 258s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 258s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_model_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range2 = range(len(ciffile[__pycitems[0]])) 258s for j in __loop_range2: 258s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 258s continue 258s 258s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 258s 258s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 258s continue 258s 258s 258s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 258s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 258s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 258s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 258s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 258s 258s 258s 258s 258s 258s 258s Target id: _space_group_symop.rt 258s Target id: _atom_type_scat.dispersion_imag 258s Found explicit loop category alias: q for atom_type_scat 258s Target id: _model_site.adp_matrix_beta 258s Found explicit loop category alias: m for model_site 258s Set sub_subject to atom_site 258s Set sub_subject to space_group_symop 258s Target id: _cell.vector_a 258s Target id: _cell.convert_uiso_to_uij 258s Found explicit loop category alias: c for cell 258s Target id: _refln.hkl 258s Found explicit loop category alias: r for refln 258s Target id: _refln.form_factor_table 258s Found explicit loop category alias: r for refln 258s Target id: _atom_type_scat.dispersion_real 258s Found explicit loop category alias: q for atom_type_scat 258s Target id: _refine_diff.density_rms 258s Target id: _cell.reciprocal_length_a 258s Target id: _atom_sites_cartn_transform.mat_13 258s Target id: _atom_type.number_in_cell 258s Found explicit loop category alias: t for atom_type 258s Target id: _atom_type.radius_contact 258s Target id: _atom_site.type_symbol 258s Target id: _refln.f_squared_calc 258s Target id: _cell.vector_b 258s Target id: _geom_angle.value 258s Found explicit loop category alias: a for geom_angle 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: _diffrn_standard_refln.hkl 258s Found explicit loop category alias: d for diffrn_standard_refln 258s Target id: _cell.metric_tensor 258s Found explicit loop category alias: c for cell 258s Target id: _refln.f_meas 258s Target id: _refine_ls.r_factor_all 258s Target id: _model_site.adp_eigen_system 258s Target id: _refln.intensity_calc 258s Target id: _cell.reciprocal_angle_alpha 258s Found explicit loop category alias: c for cell 258s Target id: _atom_sites_cartn_transform.mat_23 258s Target id: _exptl_crystal.colour 258s Target id: atom_type 258s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 258s typelist = list() 258s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_atom_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range1 = range(len(ciffile[__pycitems[0]])) 258s for __pi1 in __loop_range1: 258s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 258s if type not in typelist: 258s typelist = drel_runtime.aug_append(typelist,type) 258s 258s 258s 258s for type in copy(typelist): 258s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 258s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 258s 258s 259s . 259s Target id: _diffrn_reflns.limit_max 259s Found explicit loop category alias: t for diffrn_reflns 259s Target id: _atom_sites_fract_transform.matrix 259s Found explicit loop category alias: a for atom_sites_fract_transform 259s Target id: _refln.b_meas 259s Target id: _space_group.crystal_system 259s 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 }'] 259s 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 }"] 259s 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 }'] 259s 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 }'] 259s 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 }"] 259s 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 }"] 259s 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 }"] 259s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 259s def Closest (v,w,ciffile): 259s d = numpy.subtract(v,w) 259s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 259s 259s Closest = list( [drel_runtime.drel_add(v,t),t]) 259s 259s 259s return Closest 259s 259s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 259s def AtomType (s,ciffile): 259s m = len( s) 259s n = 1 259s 259s if m>1 and s[1] not in '0123456789': 259s n = 2 259s 259s 259s if m>2 and s[2] in '+-': 259s n = 3 259s 259s 259s if m>3 and s[3] in '+-': 259s n = 4 259s 259s 259s AtomType = s[0:n] 259s 259s 259s return AtomType 259s 259s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 259s def SeitzFromJones (j,ciffile): 259s joneschrs = "123456xyz/,+- " 259s 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') 259s 259s axis = 0 259s 259s sign = 1 259s 259s inum = 0 259s 259s for i in range(0,numpy.subtract(len( j),1)+1,1): 259s c = j[i] 259s if c not in joneschrs: 259s print( 'illegal char in symmetry xyz') 259s 259s 259s if c==' ': 259s continue 259s 259s 259s if c==',': 259s axis = drel_runtime.aug_add(axis,1) 259s inum = 0 259s 259s sign = 1 259s 259s 259s elif c=='+': 259s sign = drel_runtime.drel_dot(+1,1) 259s 259s elif c=='-': 259s sign = drel_runtime.drel_dot(-1,1) 259s 259s elif c=='x': 259s s[axis,0] = sign 259s 259s elif c=='y': 259s s[axis,1] = sign 259s 259s elif c=='z': 259s s[axis,2] = sign 259s 259s else: 259s if inum==0: 259s m = int( c) 259s 259s if inum==1 and c!='/': 259s print( 'illegal num in symmetry xyz') 259s 259s 259s if inum==2: 259s n = int( c) 259s if n==5: 259s print( 'illegal translation in symmetry xyz') 259s 259s 259s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 259s 259s sign = 1 259s 259s 259s 259s inum = drel_runtime.aug_add(inum,1) 259s 259s 259s 259s 259s 259s SeitzFromJones = s 259s 259s 259s return SeitzFromJones 259s 259s Set sub_subject to space_group_symop 259s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 259s def SymEquiv (c,x,ciffile): 259s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 259s 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)) 259s 259s 259s return SymEquiv 259s 259s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 259s def Symop (n,t,ciffile): 259s d = drel_runtime.drel_add(t,5) 259s 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])) 259s 259s 259s return Symop 259s 259s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 259s def SymLat (s,ciffile): 259s if s[0]==' ': 259s v = StarList([5,5,5]) 259s 259s else: 259s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 259s 259s SymLat = numpy.subtract(v,5) 259s 259s 259s return SymLat 259s 259s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 259s def SymKey (s,ciffile): 259s if s=='.': 259s n = 1 259s 259s else: 259s n = int( s[0]) 259s 259s SymKey = n 259s 259s 259s return SymKey 259s 259s CIF_CORE3.0.06 is a DDLm dictionary 259s Import mode All applied to following frames 260s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 260s TEMPL_ATTR1.4.08 is a DDLm dictionary 260s Import mode All applied to following frames 260s [] 260s Loopable cats:[] 260s Expansion list:{} 260s Expansion cat/obj values: {} 260s Keys for categories{} 260s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 260s COM_VAL1.4.05 is a DDLm dictionary 260s Import mode All applied to following frames 260s [] 260s Loopable cats:[] 260s Expansion list:{} 260s Expansion cat/obj values: {} 260s Keys for categories{} 260s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 260s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 260s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 260s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 260s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 260s Doing full dictionary initialisation 260s Target id: _model_site.fract_xyz 260s Found explicit loop category alias: m for model_site 260s Found category used as item tag: subscribing 260s Set sub_subject to atom_site 260s Target id: _diffrn_orient_refln.hkl 260s Found explicit loop category alias: a for diffrn_orient_refln 260s Target id: geom_angle 260s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 260s dmin = ciffile['_geom.bond_distance_min'] 260s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 260s print('names in cat = %s' % repr(__pyallitems)) 260s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 260s print('names in cat -> %s' % repr(__pycitems)) 260s if len(__pycitems)==0: 260s __pydummy = ciffile['_model_site.label'] 260s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 260s print('After category creation, names in cat ->' + repr(__pycitems)) 260s 260s __loop_range1 = range(len(ciffile[__pycitems[0]])) 260s for i in __loop_range1: 260s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 260s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 260s print('names in cat = %s' % repr(__pyallitems)) 260s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 260s print('names in cat -> %s' % repr(__pycitems)) 260s if len(__pycitems)==0: 260s __pydummy = ciffile['_model_site.label'] 260s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 260s print('After category creation, names in cat ->' + repr(__pycitems)) 260s 260s __loop_range2 = range(len(ciffile[__pycitems[0]])) 260s for j in __loop_range2: 260s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 260s continue 260s 260s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 260s 260s d1 = numpy.linalg.norm( v1) 260s 260s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 260s continue 260s 260s 260s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 260s 260s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 260s print('names in cat = %s' % repr(__pyallitems)) 260s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 260s print('names in cat -> %s' % repr(__pycitems)) 260s if len(__pycitems)==0: 260s __pydummy = ciffile['_model_site.label'] 260s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 260s print('After category creation, names in cat ->' + repr(__pycitems)) 260s 260s __loop_range3 = range(len(ciffile[__pycitems[0]])) 260s __loop_range3 = [a for a in __loop_range3 if a > j] 260s for k in __loop_range3: 260s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 260s continue 260s 260s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 260s 260s d2 = numpy.linalg.norm( v2) 260s 260s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 260s continue 260s 260s 260s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 260s 260s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 260s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 260s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 260s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 260s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 260s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 260s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 260s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 260s 260s 260s 260s 260s 260s 260s 260s 260s Target id: _refln.f_squared_meas_su 260s Target id: _diffrn_refln.hkl 260s Found explicit loop category alias: a for diffrn_refln 260s Target id: _space_group_symop.r 260s Target id: _cell.reciprocal_vector_b 260s Found explicit loop category alias: c for cell 260s Target id: _cell.convert_uij_to_betaij 260s Found explicit loop category alias: c for cell 260s Target id: _space_group.multiplicity 260s Target id: _geom_contact.distance 260s Found explicit loop category alias: c for geom_contact 260s Found category used as item tag: subscribing 260s Set sub_subject to atom_site 260s Target id: _refine_ls.f_calc_precision 260s Target id: _atom_sites_cartn_transform.mat_33 260s Target id: _atom_sites_cartn_transform.vector 260s Target id: _atom_sites_cartn_transform.mat_11 260s Target id: _refine_diff.density_max 260s Target id: _cell.vector_c 260s Target id: geom_contact 260s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 260s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 260s print('names in cat = %s' % repr(__pyallitems)) 260s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 260s print('names in cat -> %s' % repr(__pycitems)) 260s if len(__pycitems)==0: 260s __pydummy = ciffile['_model_site.label'] 260s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 260s print('After category creation, names in cat ->' + repr(__pycitems)) 260s 260s __loop_range1 = range(len(ciffile[__pycitems[0]])) 260s for __pi1 in __loop_range1: 260s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 260s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 260s 260s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 260s print('names in cat = %s' % repr(__pyallitems)) 260s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 260s print('names in cat -> %s' % repr(__pycitems)) 260s if len(__pycitems)==0: 260s __pydummy = ciffile['_model_site.label'] 260s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 260s print('After category creation, names in cat ->' + repr(__pycitems)) 260s 260s __loop_range2 = range(len(ciffile[__pycitems[0]])) 260s for __pi2 in __loop_range2: 260s if ciffile["_model_site.symop"][__pi2]!='1_555': 260s continue 260s 260s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 260s 260s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 260s 260s label = ciffile["_model_site.label"][__pi2] 260s 260s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 260s print('names in cat = %s' % repr(__pyallitems)) 260s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 260s print('names in cat -> %s' % repr(__pycitems)) 260s if len(__pycitems)==0: 260s __pydummy = ciffile['_space_group_symop.id'] 260s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 260s print('After category creation, names in cat ->' + repr(__pycitems)) 260s 260s __loop_range3 = range(len(ciffile[__pycitems[0]])) 260s for ns in __loop_range3: 260s 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]) 260s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 260s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 260s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 260s tran = list( StarList([i,j,k])) 260s bxyz = drel_runtime.drel_add(axyz,tran) 260s 260s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 260s 260s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 260s 260s if dradc: 260s continue 260s 260s 260s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 260s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 260s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 260s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 260s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 260s 260s 260s 260s 260s 260s 260s 260s 260s 260s 260s 260s 260s Target id: _cell.reciprocal_length_b 260s Target id: _atom_sites_cartn_transform.mat_31 260s Target id: _space_group_symop.id 260s Target id: _atom_sites_cartn_transform.mat_21 260s Target id: _diffrn_orient_matrix.ubij 260s Found explicit loop category alias: o for diffrn_orient_matrix 260s Target id: _cell.reciprocal_angle_gamma 260s Found explicit loop category alias: c for cell 260s Target id: _geom_hbond.distance_ha 260s Found explicit loop category alias: g for geom_hbond 260s Found category used as item tag: subscribing 260s Set sub_subject to atom_site 260s Found category used as item tag: subscribing 260s Set sub_subject to atom_site 260s Target id: _diffrn_reflns_transf_matrix.tij 260s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 260s Target id: _model_site.type_symbol 260s Target id: _refln.a_calc 260s Target id: _atom_site.cartn_xyz 260s Found explicit loop category alias: a for atom_site 260s Target id: _refln.f_complex 260s Found explicit loop category alias: r for refln 260s Found category used as item tag: subscribing 260s Set sub_subject to atom_type_scat 260s Target id: _cell.volume 260s Found explicit loop category alias: c for cell 260s Target id: _atom_type.key 260s Target id: _reflns_shell.d_res_limits 260s Found explicit loop category alias: s for reflns_shell 260s Target id: _model_site.cartn_xyz 260s Found explicit loop category alias: m for model_site 260s Target id: _cell.reciprocal_length_c 260s Target id: _atom_type_scat.dispersion 260s Found explicit loop category alias: s for atom_type_scat 260s Target id: _cell.atomic_mass 260s Target id: _atom_sites_cartn_transform.mat_32 260s Target id: _atom_sites_cartn_transform.mat_12 260s Target id: _cell.orthogonal_matrix 260s Found explicit loop category alias: c for cell 260s Target id: _refln.f_meas_su 260s Target id: _atom_type_scat.cromer_mann_coeffs 260s Found explicit loop category alias: t for atom_type_scat 260s Target id: _exptl_crystal_face.hkl 260s Found explicit loop category alias: f for exptl_crystal_face 260s Target id: _refln.d_spacing 260s Target id: _space_group_symop.t 260s Target id: _refln.sin_theta_over_lambda 260s Found explicit loop category alias: r for refln 260s Target id: _atom_sites_cartn_transform.mat_22 260s Target id: _display_colour.rgb 260s Found explicit loop category alias: c for display_colour 260s Target id: _atom_site.site_symmetry_multiplicity 260s Found explicit loop category alias: a for atom_site 260s Target id: _atom_site_aniso.matrix_b 260s Found explicit loop category alias: a for atom_site_aniso 260s Target id: _atom_site.fract_xyz 260s Found explicit loop category alias: a for atom_site 260s Target id: _cell.reciprocal_orthogonal_matrix 260s Target id: _geom_bond.distance 260s Found explicit loop category alias: b for geom_bond 260s Found category used as item tag: subscribing 260s Set sub_subject to atom_site 260s Target id: _cell.reciprocal_vector_c 260s Found explicit loop category alias: c for cell 260s Target id: _refln.b_calc 260s Target id: _space_group_symop.seitz_matrix 260s Target id: _refln.a_meas 260s Target id: _atom_site_aniso.matrix_u 260s Found explicit loop category alias: a for atom_site_aniso 260s Target id: _atom_sites_fract_transform.vector 260s Found explicit loop category alias: t for atom_sites_fract_transform 260s Target id: _refine_diff.density_min 260s Target id: _atom_site_aniso.type_symbol 260s Target id: _atom_sites_cartn_transform.matrix 260s Target id: _diffrn_reflns.limit_min 260s Found explicit loop category alias: t for diffrn_reflns 260s Target id: _geom_hbond.distance_dh 260s Found explicit loop category alias: g for geom_hbond 260s Found category used as item tag: subscribing 260s Set sub_subject to atom_site 260s Found category used as item tag: subscribing 260s Set sub_subject to atom_site 260s Target id: geom_torsion 260s Syntax error at position 1410, line 119387 token =, value = 260s Surrounding text: .atom_site_label_1 = m1.label 260s .atom_site_label_2 *= m2.label 260s .atom_site_label_3 = m3.label 260s 260s Syntax error in method for geom_torsion; leaving as is 260s ("", 'SyntaxError()') 260s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 260s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 260s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 260s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 260s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 260s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 260s tok = call_errorfunc(self.errorfunc, errtoken, self) 260s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 260s r = errorfunc(token) 260s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 260s raise SyntaxError 260s None 260s Target id: _exptl_crystal.f_000 260s Target id: _geom_hbond.angle_dha 260s Found explicit loop category alias: a for geom_hbond 260s Found category used as item tag: subscribing 260s Set sub_subject to atom_site 260s Target id: _model_site.radius_bond 260s Found explicit loop category alias: m for model_site 260s Found category used as item tag: subscribing 260s Set sub_subject to atom_type 260s Target id: _reflns.limit_max 260s Found explicit loop category alias: t for reflns 260s Target id: _atom_site.tensor_beta 260s Found explicit loop category alias: a for atom_site 260s Target id: _cell.reciprocal_angle_beta 260s Found explicit loop category alias: c for cell 260s Target id: _refln.f_calc 260s Target id: _reflns.limit_min 260s Found explicit loop category alias: t for reflns 260s Target id: _exptl_crystal.density_diffrn 260s Target id: _refln.f_squared_meas 260s Target id: _atom_type_scat.hi_ang_fox_coeffs 260s Found explicit loop category alias: t for atom_type_scat 260s Target id: _geom_hbond.distance_da 260s Found explicit loop category alias: g for geom_hbond 260s Found category used as item tag: subscribing 260s Set sub_subject to atom_site 260s Found category used as item tag: subscribing 260s Set sub_subject to atom_site 260s Target id: model_site 260s Found category used as item tag: subscribing 260s Set sub_subject to atom_type 260s Found category used as item tag: subscribing 260s Set sub_subject to atom_type 260s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 260s atomlist = list() 260s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_atom_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range1 = range(len(ciffile[__pycitems[0]])) 261s for __pi1 in __loop_range1: 261s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 261s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 261s 261s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 261s 261s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 261s 261s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 261s 261s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 261s 261s 261s molelist = list() 261s dmin = ciffile['_geom.bond_distance_min'] 261s m = 0 261s n = 0 261s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 261s if m1!=0: 261s continue 261s 261s m = drel_runtime.aug_add(m,1) 261s 261s n = drel_runtime.aug_add(n,1) 261s 261s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 261s 261s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 261s 261s while True: 261s connect = "no" 261s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 261s if m2!=m: 261s continue 261s 261s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 261s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 261s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_space_group_symop.id'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range2 = range(len(ciffile[__pycitems[0]])) 261s for ns in __loop_range2: 261s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 261s bxyz,tran = Closest( axyz,a2,ciffile) 261s 261s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 261s 261s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 261s 261s if d>dmin and d %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_model_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range1 = range(len(ciffile[__pycitems[0]])) 261s for i in __loop_range1: 261s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 261s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_model_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range2 = range(len(ciffile[__pycitems[0]])) 261s for j in __loop_range2: 261s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 261s continue 261s 261s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 261s 261s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 261s continue 261s 261s 261s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 261s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 261s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 261s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 261s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 261s 261s 261s 261s 261s 261s 261s Target id: _space_group_symop.rt 261s Target id: _atom_type_scat.dispersion_imag 261s Found explicit loop category alias: q for atom_type_scat 261s Target id: _model_site.adp_matrix_beta 261s Found explicit loop category alias: m for model_site 261s Set sub_subject to atom_site 261s Set sub_subject to space_group_symop 261s Target id: _cell.vector_a 261s Target id: _cell.convert_uiso_to_uij 261s Found explicit loop category alias: c for cell 261s Target id: _refln.hkl 261s Found explicit loop category alias: r for refln 261s Target id: _refln.form_factor_table 261s Found explicit loop category alias: r for refln 261s Target id: _atom_type_scat.dispersion_real 261s Found explicit loop category alias: q for atom_type_scat 261s Target id: _refine_diff.density_rms 261s Target id: _cell.reciprocal_length_a 261s Target id: _atom_sites_cartn_transform.mat_13 261s Target id: _atom_type.number_in_cell 261s Found explicit loop category alias: t for atom_type 261s Target id: _atom_type.radius_contact 261s Target id: _atom_site.type_symbol 261s Target id: _refln.f_squared_calc 261s Target id: _cell.vector_b 261s Target id: _geom_angle.value 261s Found explicit loop category alias: a for geom_angle 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_site 261s Target id: _diffrn_standard_refln.hkl 261s Found explicit loop category alias: d for diffrn_standard_refln 261s Target id: _cell.metric_tensor 261s Found explicit loop category alias: c for cell 261s Target id: _refln.f_meas 261s Target id: _refine_ls.r_factor_all 261s Target id: _model_site.adp_eigen_system 261s Target id: _refln.intensity_calc 261s Target id: _cell.reciprocal_angle_alpha 261s Found explicit loop category alias: c for cell 261s Target id: _atom_sites_cartn_transform.mat_23 261s Target id: _exptl_crystal.colour 261s Target id: atom_type 261s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 261s typelist = list() 261s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_atom_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range1 = range(len(ciffile[__pycitems[0]])) 261s for __pi1 in __loop_range1: 261s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 261s if type not in typelist: 261s typelist = drel_runtime.aug_append(typelist,type) 261s 261s 261s 261s for type in copy(typelist): 261s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 261s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 261s 261s 261s 261s Target id: _diffrn_reflns.limit_max 261s Found explicit loop category alias: t for diffrn_reflns 261s Target id: _atom_sites_fract_transform.matrix 261s Found explicit loop category alias: a for atom_sites_fract_transform 261s Target id: _refln.b_meas 261s Target id: _space_group.crystal_system 261s 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 }'] 261s 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 }"] 261s 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 }'] 261s 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 }'] 261s 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 }"] 261s 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 }"] 261s 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 }"] 261s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 261s def Closest (v,w,ciffile): 261s d = numpy.subtract(v,w) 261s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 261s 261s Closest = list( [drel_runtime.drel_add(v,t),t]) 261s 261s 261s return Closest 261s 261s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 261s def AtomType (s,ciffile): 261s m = len( s) 261s n = 1 261s 261s if m>1 and s[1] not in '0123456789': 261s n = 2 261s 261s 261s if m>2 and s[2] in '+-': 261s n = 3 261s 261s 261s if m>3 and s[3] in '+-': 261s n = 4 261s 261s 261s AtomType = s[0:n] 261s 261s 261s return AtomType 261s 261s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 261s def SeitzFromJones (j,ciffile): 261s joneschrs = "123456xyz/,+- " 261s 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') 261s 261s axis = 0 261s 261s sign = 1 261s 261s inum = 0 261s 261s for i in range(0,numpy.subtract(len( j),1)+1,1): 261s c = j[i] 261s if c not in joneschrs: 261s print( 'illegal char in symmetry xyz') 261s 261s 261s if c==' ': 261s continue 261s 261s 261s if c==',': 261s axis = drel_runtime.aug_add(axis,1) 261s inum = 0 261s 261s sign = 1 261s 261s 261s elif c=='+': 261s sign = drel_runtime.drel_dot(+1,1) 261s 261s elif c=='-': 261s sign = drel_runtime.drel_dot(-1,1) 261s 261s elif c=='x': 261s s[axis,0] = sign 261s 261s elif c=='y': 261s s[axis,1] = sign 261s 261s elif c=='z': 261s s[axis,2] = sign 261s 261s else: 261s if inum==0: 261s m = int( c) 261s 261s if inum==1 and c!='/': 261s print( 'illegal num in symmetry xyz') 261s 261s 261s if inum==2: 261s n = int( c) 261s if n==5: 261s print( 'illegal translation in symmetry xyz') 261s 261s 261s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 261s 261s sign = 1 261s 261s 261s 261s inum = drel_runtime.aug_add(inum,1) 261s 261s 261s 261s 261s 261s SeitzFromJones = s 261s 261s 261s return SeitzFromJones 261s 261s Set sub_subject to space_group_symop 261s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 261s def SymEquiv (c,x,ciffile): 261s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 261s 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)) 261s 261s 261s return SymEquiv 261s 261s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 261s def Symop (n,t,ciffile): 261s d = drel_runtime.drel_add(t,5) 261s 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])) 261s 261s 261s return Symop 261s 261s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 261s def SymLat (s,ciffile): 261s if s[0]==' ': 261s v = StarList([5,5,5]) 261s 261s else: 261s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 261s 261s SymLat = numpy.subtract(v,5) 261s 261s 261s return SymLat 261s 261s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 261s def SymKey (s,ciffile): 261s if s=='.': 261s n = 1 261s 261s else: 261s n = int( s[0]) 261s 261s SymKey = n 261s 261s 261s return SymKey 261s 261s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 261s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 261s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 261s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 261s Keyed packet: ['O', '0', '15.999', '12'] 261s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 261s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 261s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 261s _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'] 261s Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 262s All recursive calls will set allow_defaults to False. 262s Recursion watch: call stack: ['_atom_type.radius_bond'] 262s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 262s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 262s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 262s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.number_in_cell'] 262s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 262s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 262s Turning [0.74, 0.77, 0.37] into string 262s 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']} 262s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 262s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 262s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 262s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 262s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 262s Turning [0.74, 0.77, 0.37] into string 262s Compound keyed packet: ['O', '0', '15.999', '12', 0.74] 262s CIF_CORE3.0.06 is a DDLm dictionary 262s Import mode All applied to following frames 263s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 263s TEMPL_ATTR1.4.08 is a DDLm dictionary 263s Import mode All applied to following frames 263s [] 263s Loopable cats:[] 263s Expansion list:{} 263s Expansion cat/obj values: {} 263s Keys for categories{} 263s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 263s COM_VAL1.4.05 is a DDLm dictionary 263s Import mode All applied to following frames 263s [] 263s Loopable cats:[] 263s Expansion list:{} 263s Expansion cat/obj values: {} 263s Keys for categories{} 263s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 263s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 263s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 263s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 263s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 263s Doing full dictionary initialisation 263s Target id: _model_site.fract_xyz 263s Found explicit loop category alias: m for model_site 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_site 263s Target id: _diffrn_orient_refln.hkl 263s Found explicit loop category alias: a for diffrn_orient_refln 263s Target id: geom_angle 263s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 263s dmin = ciffile['_geom.bond_distance_min'] 263s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 263s print('names in cat = %s' % repr(__pyallitems)) 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('names in cat -> %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_model_site.label'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range1 = range(len(ciffile[__pycitems[0]])) 263s for i in __loop_range1: 263s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 263s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 263s print('names in cat = %s' % repr(__pyallitems)) 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('names in cat -> %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_model_site.label'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range2 = range(len(ciffile[__pycitems[0]])) 263s for j in __loop_range2: 263s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 263s continue 263s 263s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 263s 263s d1 = numpy.linalg.norm( v1) 263s 263s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 263s continue 263s 263s 263s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 263s 263s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 263s print('names in cat = %s' % repr(__pyallitems)) 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('names in cat -> %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_model_site.label'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range3 = range(len(ciffile[__pycitems[0]])) 263s __loop_range3 = [a for a in __loop_range3 if a > j] 263s for k in __loop_range3: 263s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 263s continue 263s 263s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 263s 263s d2 = numpy.linalg.norm( v2) 263s 263s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 263s continue 263s 263s 263s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 263s 263s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 263s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 263s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 263s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 263s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 263s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 263s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 263s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 263s 263s 263s 263s 263s 263s 263s 263s 263s Target id: _refln.f_squared_meas_su 263s Target id: _diffrn_refln.hkl 263s Found explicit loop category alias: a for diffrn_refln 263s Target id: _space_group_symop.r 263s Target id: _cell.reciprocal_vector_b 263s Found explicit loop category alias: c for cell 263s Target id: _cell.convert_uij_to_betaij 263s Found explicit loop category alias: c for cell 263s Target id: _space_group.multiplicity 263s Target id: _geom_contact.distance 263s Found explicit loop category alias: c for geom_contact 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_site 263s Target id: _refine_ls.f_calc_precision 263s Target id: _atom_sites_cartn_transform.mat_33 263s Target id: _atom_sites_cartn_transform.vector 263s Target id: _atom_sites_cartn_transform.mat_11 263s Target id: _refine_diff.density_max 263s Target id: _cell.vector_c 263s Target id: geom_contact 263s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 263s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 263s print('names in cat = %s' % repr(__pyallitems)) 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('names in cat -> %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_model_site.label'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range1 = range(len(ciffile[__pycitems[0]])) 263s for __pi1 in __loop_range1: 263s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 263s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 263s 263s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 263s print('names in cat = %s' % repr(__pyallitems)) 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('names in cat -> %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_model_site.label'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range2 = range(len(ciffile[__pycitems[0]])) 263s for __pi2 in __loop_range2: 263s if ciffile["_model_site.symop"][__pi2]!='1_555': 263s continue 263s 263s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 263s 263s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 263s 263s label = ciffile["_model_site.label"][__pi2] 263s 263s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 263s print('names in cat = %s' % repr(__pyallitems)) 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('names in cat -> %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_space_group_symop.id'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range3 = range(len(ciffile[__pycitems[0]])) 263s for ns in __loop_range3: 263s 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]) 263s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 263s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 263s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 263s tran = list( StarList([i,j,k])) 263s bxyz = drel_runtime.drel_add(axyz,tran) 263s 263s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 263s 263s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 263s 263s if dradc: 263s continue 263s 263s 263s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 263s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 263s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 263s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 263s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 263s 263s 263s 263s 263s 263s 263s 263s 263s 263s 263s 263s 263s Target id: _cell.reciprocal_length_b 263s Target id: _atom_sites_cartn_transform.mat_31 263s Target id: _space_group_symop.id 263s Target id: _atom_sites_cartn_transform.mat_21 263s Target id: _diffrn_orient_matrix.ubij 263s Found explicit loop category alias: o for diffrn_orient_matrix 263s Target id: _cell.reciprocal_angle_gamma 263s Found explicit loop category alias: c for cell 263s Target id: _geom_hbond.distance_ha 263s Found explicit loop category alias: g for geom_hbond 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_site 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_site 263s Target id: _diffrn_reflns_transf_matrix.tij 263s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 263s Target id: _model_site.type_symbol 263s Target id: _refln.a_calc 263s Target id: _atom_site.cartn_xyz 263s Found explicit loop category alias: a for atom_site 263s Target id: _refln.f_complex 263s Found explicit loop category alias: r for refln 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_type_scat 263s Target id: _cell.volume 263s Found explicit loop category alias: c for cell 263s Target id: _atom_type.key 263s Target id: _reflns_shell.d_res_limits 263s Found explicit loop category alias: s for reflns_shell 263s Target id: _model_site.cartn_xyz 263s Found explicit loop category alias: m for model_site 263s Target id: _cell.reciprocal_length_c 263s Target id: _atom_type_scat.dispersion 263s Found explicit loop category alias: s for atom_type_scat 263s Target id: _cell.atomic_mass 263s Target id: _atom_sites_cartn_transform.mat_32 263s Target id: _atom_sites_cartn_transform.mat_12 263s Target id: _cell.orthogonal_matrix 263s Found explicit loop category alias: c for cell 263s Target id: _refln.f_meas_su 263s Target id: _atom_type_scat.cromer_mann_coeffs 263s Found explicit loop category alias: t for atom_type_scat 263s Target id: _exptl_crystal_face.hkl 263s Found explicit loop category alias: f for exptl_crystal_face 263s Target id: _refln.d_spacing 263s Target id: _space_group_symop.t 263s Target id: _refln.sin_theta_over_lambda 263s Found explicit loop category alias: r for refln 263s Target id: _atom_sites_cartn_transform.mat_22 263s Target id: _display_colour.rgb 263s Found explicit loop category alias: c for display_colour 263s Target id: _atom_site.site_symmetry_multiplicity 263s Found explicit loop category alias: a for atom_site 263s Target id: _atom_site_aniso.matrix_b 263s Found explicit loop category alias: a for atom_site_aniso 263s Target id: _atom_site.fract_xyz 263s Found explicit loop category alias: a for atom_site 263s Target id: _cell.reciprocal_orthogonal_matrix 263s Target id: _geom_bond.distance 263s Found explicit loop category alias: b for geom_bond 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_site 263s Target id: _cell.reciprocal_vector_c 263s Found explicit loop category alias: c for cell 263s Target id: _refln.b_calc 263s Target id: _space_group_symop.seitz_matrix 263s Target id: _refln.a_meas 263s Target id: _atom_site_aniso.matrix_u 263s Found explicit loop category alias: a for atom_site_aniso 263s Target id: _atom_sites_fract_transform.vector 263s Found explicit loop category alias: t for atom_sites_fract_transform 263s Target id: _refine_diff.density_min 263s Target id: _atom_site_aniso.type_symbol 263s Target id: _atom_sites_cartn_transform.matrix 263s Target id: _diffrn_reflns.limit_min 263s Found explicit loop category alias: t for diffrn_reflns 263s Target id: _geom_hbond.distance_dh 263s Found explicit loop category alias: g for geom_hbond 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_site 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_site 263s Target id: geom_torsion 263s Syntax error at position 1410, line 125441 token =, value = 263s Surrounding text: .atom_site_label_1 = m1.label 263s .atom_site_label_2 *= m2.label 263s .atom_site_label_3 = m3.label 263s 263s Syntax error in method for geom_torsion; leaving as is 263s ("", 'SyntaxError()') 263s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 263s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 263s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 263s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 263s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 263s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 263s tok = call_errorfunc(self.errorfunc, errtoken, self) 263s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 263s r = errorfunc(token) 263s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 263s raise SyntaxError 263s None 263s Target id: _exptl_crystal.f_000 263s Target id: _geom_hbond.angle_dha 263s Found explicit loop category alias: a for geom_hbond 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_site 263s Target id: _model_site.radius_bond 263s Found explicit loop category alias: m for model_site 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_type 263s Target id: _reflns.limit_max 263s Found explicit loop category alias: t for reflns 263s Target id: _atom_site.tensor_beta 263s Found explicit loop category alias: a for atom_site 263s Target id: _cell.reciprocal_angle_beta 263s Found explicit loop category alias: c for cell 263s Target id: _refln.f_calc 263s Target id: _reflns.limit_min 263s Found explicit loop category alias: t for reflns 263s Target id: _exptl_crystal.density_diffrn 263s Target id: _refln.f_squared_meas 263s Target id: _atom_type_scat.hi_ang_fox_coeffs 263s Found explicit loop category alias: t for atom_type_scat 263s Target id: _geom_hbond.distance_da 263s Found explicit loop category alias: g for geom_hbond 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_site 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_site 263s Target id: model_site 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_type 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_type 263s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 263s atomlist = list() 263s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 263s print('names in cat = %s' % repr(__pyallitems)) 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('names in cat -> %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_atom_site.label'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range1 = range(len(ciffile[__pycitems[0]])) 263s for __pi1 in __loop_range1: 263s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 263s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 263s 263s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 263s 263s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 263s 263s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 263s 263s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 263s 263s 263s molelist = list() 263s dmin = ciffile['_geom.bond_distance_min'] 263s m = 0 263s n = 0 263s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 263s if m1!=0: 263s continue 263s 263s m = drel_runtime.aug_add(m,1) 263s 263s n = drel_runtime.aug_add(n,1) 263s 263s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 263s 263s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 263s 263s while True: 263s connect = "no" 263s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 263s if m2!=m: 263s continue 263s 263s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 263s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 263s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 263s print('names in cat = %s' % repr(__pyallitems)) 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('names in cat -> %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_space_group_symop.id'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range2 = range(len(ciffile[__pycitems[0]])) 263s for ns in __loop_range2: 263s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 263s bxyz,tran = Closest( axyz,a2,ciffile) 263s 263s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 263s 263s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 263s 263s if d>dmin and d %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_model_site.label'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range1 = range(len(ciffile[__pycitems[0]])) 263s for i in __loop_range1: 263s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 263s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 263s print('names in cat = %s' % repr(__pyallitems)) 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('names in cat -> %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_model_site.label'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range2 = range(len(ciffile[__pycitems[0]])) 263s for j in __loop_range2: 263s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 263s continue 263s 263s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 263s 263s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 263s continue 263s 263s 263s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 263s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 263s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 263s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 263s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 263s 263s 263s 263s 263s 263s 263s Target id: _space_group_symop.rt 263s Target id: _atom_type_scat.dispersion_imag 263s Found explicit loop category alias: q for atom_type_scat 263s Target id: _model_site.adp_matrix_beta 263s Found explicit loop category alias: m for model_site 263s Set sub_subject to atom_site 263s Set sub_subject to space_group_symop 263s Target id: _cell.vector_a 263s Target id: _cell.convert_uiso_to_uij 263s Found explicit loop category alias: c for cell 263s Target id: _refln.hkl 263s Found explicit loop category alias: r for refln 263s Target id: _refln.form_factor_table 263s Found explicit loop category alias: r for refln 263s Target id: _atom_type_scat.dispersion_real 263s Found explicit loop category alias: q for atom_type_scat 263s Target id: _refine_diff.density_rms 263s Target id: _cell.reciprocal_length_a 263s Target id: _atom_sites_cartn_transform.mat_13 263s Target id: _atom_type.number_in_cell 263s Found explicit loop category alias: t for atom_type 263s Target id: _atom_type.radius_contact 263s Target id: _atom_site.type_symbol 263s Target id: _refln.f_squared_calc 263s Target id: _cell.vector_b 263s Target id: _geom_angle.value 263s Found explicit loop category alias: a for geom_angle 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_site 263s Target id: _diffrn_standard_refln.hkl 263s Found explicit loop category alias: d for diffrn_standard_refln 263s Target id: _cell.metric_tensor 263s Found explicit loop category alias: c for cell 263s Target id: _refln.f_meas 263s Target id: _refine_ls.r_factor_all 263s Target id: _model_site.adp_eigen_system 263s Target id: _refln.intensity_calc 263s Target id: _cell.reciprocal_angle_alpha 263s Found explicit loop category alias: c for cell 263s Target id: _atom_sites_cartn_transform.mat_23 263s Target id: _exptl_crystal.colour 263s Target id: atom_type 263s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 263s typelist = list() 263s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 263s print('names in cat = %s' % repr(__pyallitems)) 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('names in cat -> %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_atom_site.label'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range1 = range(len(ciffile[__pycitems[0]])) 263s for __pi1 in __loop_range1: 263s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 263s if type not in typelist: 263s typelist = drel_runtime.aug_append(typelist,type) 263s 263s 263s 263s for type in copy(typelist): 263s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 263s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 263s 263s 264s 264s Target id: _diffrn_reflns.limit_max 264s Found explicit loop category alias: t for diffrn_reflns 264s Target id: _atom_sites_fract_transform.matrix 264s Found explicit loop category alias: a for atom_sites_fract_transform 264s Target id: _refln.b_meas 264s Target id: _space_group.crystal_system 264s 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 }'] 264s 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 }"] 264s 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 }'] 264s 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 }'] 264s 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 }"] 264s 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 }"] 264s 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 }"] 264s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 264s def Closest (v,w,ciffile): 264s d = numpy.subtract(v,w) 264s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 264s 264s Closest = list( [drel_runtime.drel_add(v,t),t]) 264s 264s 264s return Closest 264s 264s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 264s def AtomType (s,ciffile): 264s m = len( s) 264s n = 1 264s 264s if m>1 and s[1] not in '0123456789': 264s n = 2 264s 264s 264s if m>2 and s[2] in '+-': 264s n = 3 264s 264s 264s if m>3 and s[3] in '+-': 264s n = 4 264s 264s 264s AtomType = s[0:n] 264s 264s 264s return AtomType 264s 264s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 264s def SeitzFromJones (j,ciffile): 264s joneschrs = "123456xyz/,+- " 264s 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') 264s 264s axis = 0 264s 264s sign = 1 264s 264s inum = 0 264s 264s for i in range(0,numpy.subtract(len( j),1)+1,1): 264s c = j[i] 264s if c not in joneschrs: 264s print( 'illegal char in symmetry xyz') 264s 264s 264s if c==' ': 264s continue 264s 264s 264s if c==',': 264s axis = drel_runtime.aug_add(axis,1) 264s inum = 0 264s 264s sign = 1 264s 264s 264s elif c=='+': 264s sign = drel_runtime.drel_dot(+1,1) 264s 264s elif c=='-': 264s sign = drel_runtime.drel_dot(-1,1) 264s 264s elif c=='x': 264s s[axis,0] = sign 264s 264s elif c=='y': 264s s[axis,1] = sign 264s 264s elif c=='z': 264s s[axis,2] = sign 264s 264s else: 264s if inum==0: 264s m = int( c) 264s 264s if inum==1 and c!='/': 264s print( 'illegal num in symmetry xyz') 264s 264s 264s if inum==2: 264s n = int( c) 264s if n==5: 264s print( 'illegal translation in symmetry xyz') 264s 264s 264s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 264s 264s sign = 1 264s 264s 264s 264s inum = drel_runtime.aug_add(inum,1) 264s 264s 264s 264s 264s 264s SeitzFromJones = s 264s 264s 264s return SeitzFromJones 264s 264s Set sub_subject to space_group_symop 264s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 264s def SymEquiv (c,x,ciffile): 264s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 264s 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)) 264s 264s 264s return SymEquiv 264s 264s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 264s def Symop (n,t,ciffile): 264s d = drel_runtime.drel_add(t,5) 264s 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])) 264s 264s 264s return Symop 264s 264s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 264s def SymLat (s,ciffile): 264s if s[0]==' ': 264s v = StarList([5,5,5]) 264s 264s else: 264s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 264s 264s SymLat = numpy.subtract(v,5) 264s 264s 264s return SymLat 264s 264s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 264s def SymKey (s,ciffile): 264s if s=='.': 264s n = 1 264s 264s else: 264s n = int( s[0]) 264s 264s SymKey = n 264s 264s 264s return SymKey 264s 264s demo_dic0.1.1 is a DDLm dictionary 264s Import mode All applied to following frames 264s [] 264s Loopable cats:['diffrn_data_frame', 'diffrn_detector_axis', 'array_element_size', 'array_data', 'full_frame', 'diffrn_refln', 'diffrn_detector_element', 'simple_array_axis', 'goniometer_axis', 'diffrn_detector_monolithic_element', 'simple_data_axis', 'diffrn_detector', 'detector_axis', 'axis', 'diffrn_radiation', 'diffrn_scan', 'diffrn_scan_frame', 'array_structure_list_section', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_structure_list_axis', 'array_intensities', 'scan_array_data', 'diffrn_scan_frame_axis', 'array_structure', 'diffrn_scan_axis', 'diffrn_measurement_axis', 'diffrn_scan_simple', 'diffrn_scan_simple_frames', 'array_structure_list', 'diffrn_measurement', 'diffrn_scan_frame_monitor'] 264s Expansion list:{} 264s Expansion cat/obj values: {} 264s Keys for categories{'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_data': [['_array_data.binary_id']], 'full_frame': [['_full_frame.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'simple_array_axis': [['_detector_axis.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'detector_axis': [['_detector_axis.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']]} 264s Doing full dictionary initialisation 264s Target id: _diffrn_scan_simple.axis_id 264s Found explicit loop category alias: dss for diffrn_scan_simple 264s Target id: _diffrn_scan.number_of_detectors 264s Target id: _full_frame.frame_id 264s Target id: array_data 264s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 264s __pyallitems = {'_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number'} 264s print('names in cat = %s' % repr(__pyallitems)) 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('names in cat -> %s' % repr(__pycitems)) 264s if len(__pycitems)==0: 264s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('After category creation, names in cat ->' + repr(__pycitems)) 264s 264s __loop_range2 = range(len(ciffile[__pycitems[0]])) 264s for __pi2 in __loop_range2: 264s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 264s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 264s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 264s 264s 264s 264s 264s Target id: _axis.key 264s Target id: _diffrn_data_frame.key 264s Found explicit loop category alias: ddf for diffrn_data_frame 264s Target id: _diffrn_detector_monolithic_element.key 264s Target id: simple_array_axis 264s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 264s seen_sets = list() 264s seen_axes = list() 264s coupled_sets = list() 264s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 264s print('names in cat = %s' % repr(__pyallitems)) 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('names in cat -> %s' % repr(__pycitems)) 264s if len(__pycitems)==0: 264s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('After category creation, names in cat ->' + repr(__pycitems)) 264s 264s __loop_range1 = range(len(ciffile[__pycitems[0]])) 264s for __pi1 in __loop_range1: 264s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 264s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 264s 264s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 264s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 264s 264s else: 264s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 264s 264s 264s 264s coupled_axes = list() 264s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 264s print('names in cat = %s' % repr(__pyallitems)) 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('names in cat -> %s' % repr(__pycitems)) 264s if len(__pycitems)==0: 264s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('After category creation, names in cat ->' + repr(__pycitems)) 264s 264s __loop_range2 = range(len(ciffile[__pycitems[0]])) 264s for __pi2 in __loop_range2: 264s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 264s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 264s 264s 264s __pyallitems = {'_axis.id', '_axis.offset[1]', '_axis.type', '_axis.rotation', '_axis.rotation_axis', '_axis.equipment_component', '_axis.offset[2]', '_axis.vector[3]', '_axis.vector[1]', '_axis.vector_convention2', '_axis.system', '_axis.offset_convention2', '_axis.vector', '_axis.offset[3]', '_axis.offset', '_axis.vector[2]', '_axis.depends_on', '_axis.equipment', '_axis.key'} 264s print('names in cat = %s' % repr(__pyallitems)) 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('names in cat -> %s' % repr(__pycitems)) 264s if len(__pycitems)==0: 264s __pydummy = ciffile['_axis.id'] 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('After category creation, names in cat ->' + repr(__pycitems)) 264s 264s __loop_range2 = range(len(ciffile[__pycitems[0]])) 264s for __pi2 in __loop_range2: 264s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 264s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 264s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 264s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 264s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 264s 264s 264s 264s 264s Target id: _axis.offset_convention2 264s Target id: _axis.offset 264s Target id: simple_data_axis 264s Set sub_subject to diffrn_scan 264s Set sub_subject to full_frame 264s Set sub_subject to diffrn_scan_simple 264s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 264s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 264s print('names in cat = %s' % repr(__pyallitems)) 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('names in cat -> %s' % repr(__pycitems)) 264s if len(__pycitems)==0: 264s __pydummy = ciffile['_scan_array_data.scan_id'] 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('After category creation, names in cat ->' + repr(__pycitems)) 264s 264s __loop_range1 = range(len(ciffile[__pycitems[0]])) 264s for __pi1 in __loop_range1: 264s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 264s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 264s 264s frame_key = StarList([scan_id,one_frame_id]) 264s 264s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 264s 264s maxprec = 0 264s 264s __pyallitems = {'_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.index', '_array_structure_list.direction', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.id'} 264s print('names in cat = %s' % repr(__pyallitems)) 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('names in cat -> %s' % repr(__pycitems)) 264s if len(__pycitems)==0: 264s __pydummy = ciffile['_array_structure_list.array_id'] 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('After category creation, names in cat ->' + repr(__pycitems)) 264s 264s __loop_range2 = range(len(ciffile[__pycitems[0]])) 264s for __pi2 in __loop_range2: 264s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 264s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 264s precedence = ciffile["_array_structure_list.precedence"][__pi2] 264s 264s maxprec = max( StarList([maxprec,precedence])) 264s 264s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 264s print('names in cat = %s' % repr(__pyallitems)) 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('names in cat -> %s' % repr(__pycitems)) 264s if len(__pycitems)==0: 264s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('After category creation, names in cat ->' + repr(__pycitems)) 264s 264s __loop_range3 = range(len(ciffile[__pycitems[0]])) 264s for __pi3 in __loop_range3: 264s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 264s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 264s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 264s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 264s 264s 264s 264s 264s 264s 264s 264s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 264s __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')]}) 264s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 264s 264s 264s 264s 264s Target id: diffrn_scan_frame 264s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 264s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 264s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 264s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 264s 264s 264s 264s Target id: _simple_array_axis.offset_convention2 264s Found explicit loop category alias: saa for simple_array_axis 264s Target id: _array_structure_list.id 264s Target id: _axis.vector[2] 264s Target id: _simple_array_axis.vector_convention2 264s Found explicit loop category alias: saa for simple_array_axis 264s Target id: _axis.vector_convention2 264s Target id: scan_array_data 264s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 264s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 264s print('names in cat = %s' % repr(__pyallitems)) 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('names in cat -> %s' % repr(__pycitems)) 264s if len(__pycitems)==0: 264s __pydummy = ciffile['_'] 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('After category creation, names in cat ->' + repr(__pycitems)) 264s 264s __loop_range1 = range(len(ciffile[__pycitems[0]])) 264s for __pi1 in __loop_range1: 264s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 264s 264s 264s 264s Target id: _diffrn_data_frame.detector_element_key 264s Target id: _diffrn_scan_axis.key 264s Target id: _full_frame.scan_id 264s Target id: _full_frame.id 264s Target id: _diffrn_scan_simple_frames.id 264s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 264s Target id: _axis.vector 264s Target id: _diffrn_scan.number_of_scanned_axes 264s Found explicit loop category alias: ds for diffrn_scan 264s Target id: _scan_array_data.array_data 264s Found explicit loop category alias: sad for scan_array_data 264s Set sub_subject to diffrn_scan 264s Set sub_subject to diffrn_scan_frame 264s Set sub_subject to full_frame 264s Set sub_subject to array_data 264s Target id: _diffrn_detector_element.key 264s Target id: _array_structure_list_axis.id 264s Target id: diffrn_scan_simple_frames 264s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 264s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 264s print('names in cat = %s' % repr(__pyallitems)) 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('names in cat -> %s' % repr(__pycitems)) 264s if len(__pycitems)==0: 264s __pydummy = ciffile['_scan_array_data.scan_id'] 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('After category creation, names in cat ->' + repr(__pycitems)) 264s 264s __loop_range1 = range(len(ciffile[__pycitems[0]])) 264s for __pi1 in __loop_range1: 264s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 264s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 264s __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)]]}) 264s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 264s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 264s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 264s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 264s __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))])]}) 264s 264s 264s 264s 264s Target id: _diffrn_scan_frame.key 264s Target id: _diffrn_detector.number_of_elements 264s Found explicit loop category alias: dd for diffrn_detector 264s Target id: _axis.vector[3] 264s Target id: _axis.vector[1] 264s Target id: _diffrn_scan.frame_id_start 264s Found explicit loop category alias: ds for diffrn_scan 264s All recursive calls will set allow_defaults to False 264s Recursion watch: call stack: ['_diffrn_detector.id'] 264s Aliases for _diffrn_detector.id: [] 264s **Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic'] 264s Source dataname set: {'id'} 264s Target dataname set: {'number_of_axes', 'layer_thickness', 'gain_setting', 'make', 'number_of_elements', 'id', 'description', 'diffrn_id'} 264s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset() 264s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 264s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 264s Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 264s Adding _diffrn_detector.id, found pre-existing names: [] 264s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 264s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 264s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s 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']}. 266s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id'] 266s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 266s Turning [1] into string 266s 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']} 266s Fixing item order for [] 266s **Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 266s Set _diffrn_detector.id to derived value ['ADSCQ210-SN457'] 266s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 266s Turning [1] into string 266s q,r = ['ADSCQ210-SN457'] , [1] 266s CIF_CORE3.0.06 is a DDLm dictionary 266s Import mode All applied to following frames 266s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 266s TEMPL_ATTR1.4.08 is a DDLm dictionary 266s Import mode All applied to following frames 266s [] 266s Loopable cats:[] 266s Expansion list:{} 266s Expansion cat/obj values: {} 266s Keys for categories{} 266s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 266s COM_VAL1.4.05 is a DDLm dictionary 266s Import mode All applied to following frames 266s [] 266s Loopable cats:[] 266s Expansion list:{} 266s Expansion cat/obj values: {} 266s Keys for categories{} 266s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 266s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 266s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 266s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 267s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 267s Doing full dictionary initialisation 267s Target id: _model_site.fract_xyz 267s Found explicit loop category alias: m for model_site 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_site 267s Target id: _diffrn_orient_refln.hkl 267s Found explicit loop category alias: a for diffrn_orient_refln 267s Target id: geom_angle 267s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 267s dmin = ciffile['_geom.bond_distance_min'] 267s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_model_site.label'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range1 = range(len(ciffile[__pycitems[0]])) 267s for i in __loop_range1: 267s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 267s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_model_site.label'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range2 = range(len(ciffile[__pycitems[0]])) 267s for j in __loop_range2: 267s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 267s continue 267s 267s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 267s 267s d1 = numpy.linalg.norm( v1) 267s 267s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 267s continue 267s 267s 267s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 267s 267s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_model_site.label'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range3 = range(len(ciffile[__pycitems[0]])) 267s __loop_range3 = [a for a in __loop_range3 if a > j] 267s for k in __loop_range3: 267s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 267s continue 267s 267s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 267s 267s d2 = numpy.linalg.norm( v2) 267s 267s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 267s continue 267s 267s 267s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 267s 267s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 267s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 267s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 267s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 267s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 267s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 267s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 267s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 267s 267s 267s 267s 267s 267s 267s 267s 267s Target id: _refln.f_squared_meas_su 267s Target id: _diffrn_refln.hkl 267s Found explicit loop category alias: a for diffrn_refln 267s Target id: _space_group_symop.r 267s Target id: _cell.reciprocal_vector_b 267s Found explicit loop category alias: c for cell 267s Target id: _cell.convert_uij_to_betaij 267s Found explicit loop category alias: c for cell 267s Target id: _space_group.multiplicity 267s Target id: _geom_contact.distance 267s Found explicit loop category alias: c for geom_contact 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_site 267s Target id: _refine_ls.f_calc_precision 267s Target id: _atom_sites_cartn_transform.mat_33 267s Target id: _atom_sites_cartn_transform.vector 267s Target id: _atom_sites_cartn_transform.mat_11 267s Target id: _refine_diff.density_max 267s Target id: _cell.vector_c 267s Target id: geom_contact 267s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 267s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_model_site.label'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range1 = range(len(ciffile[__pycitems[0]])) 267s for __pi1 in __loop_range1: 267s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 267s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 267s 267s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_model_site.label'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range2 = range(len(ciffile[__pycitems[0]])) 267s for __pi2 in __loop_range2: 267s if ciffile["_model_site.symop"][__pi2]!='1_555': 267s continue 267s 267s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 267s 267s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 267s 267s label = ciffile["_model_site.label"][__pi2] 267s 267s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_space_group_symop.id'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range3 = range(len(ciffile[__pycitems[0]])) 267s for ns in __loop_range3: 267s 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]) 267s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 267s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 267s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 267s tran = list( StarList([i,j,k])) 267s bxyz = drel_runtime.drel_add(axyz,tran) 267s 267s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 267s 267s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 267s 267s if dradc: 267s continue 267s 267s 267s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 267s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 267s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 267s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 267s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 267s 267s 267s 267s 267s 267s 267s 267s 267s 267s 267s 267s 267s Target id: _cell.reciprocal_length_b 267s Target id: _atom_sites_cartn_transform.mat_31 267s Target id: _space_group_symop.id 267s Target id: _atom_sites_cartn_transform.mat_21 267s Target id: _diffrn_orient_matrix.ubij 267s Found explicit loop category alias: o for diffrn_orient_matrix 267s Target id: _cell.reciprocal_angle_gamma 267s Found explicit loop category alias: c for cell 267s Target id: _geom_hbond.distance_ha 267s Found explicit loop category alias: g for geom_hbond 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_site 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_site 267s Target id: _diffrn_reflns_transf_matrix.tij 267s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 267s Target id: _model_site.type_symbol 267s Target id: _refln.a_calc 267s Target id: _atom_site.cartn_xyz 267s Found explicit loop category alias: a for atom_site 267s Target id: _refln.f_complex 267s Found explicit loop category alias: r for refln 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_type_scat 267s Target id: _cell.volume 267s Found explicit loop category alias: c for cell 267s Target id: _atom_type.key 267s Target id: _reflns_shell.d_res_limits 267s Found explicit loop category alias: s for reflns_shell 267s Target id: _model_site.cartn_xyz 267s Found explicit loop category alias: m for model_site 267s Target id: _cell.reciprocal_length_c 267s Target id: _atom_type_scat.dispersion 267s Found explicit loop category alias: s for atom_type_scat 267s Target id: _cell.atomic_mass 267s Target id: _atom_sites_cartn_transform.mat_32 267s Target id: _atom_sites_cartn_transform.mat_12 267s Target id: _cell.orthogonal_matrix 267s Found explicit loop category alias: c for cell 267s Target id: _refln.f_meas_su 267s Target id: _atom_type_scat.cromer_mann_coeffs 267s Found explicit loop category alias: t for atom_type_scat 267s Target id: _exptl_crystal_face.hkl 267s Found explicit loop category alias: f for exptl_crystal_face 267s Target id: _refln.d_spacing 267s Target id: _space_group_symop.t 267s Target id: _refln.sin_theta_over_lambda 267s Found explicit loop category alias: r for refln 267s Target id: _atom_sites_cartn_transform.mat_22 267s Target id: _display_colour.rgb 267s Found explicit loop category alias: c for display_colour 267s Target id: _atom_site.site_symmetry_multiplicity 267s Found explicit loop category alias: a for atom_site 267s Target id: _atom_site_aniso.matrix_b 267s Found explicit loop category alias: a for atom_site_aniso 267s Target id: _atom_site.fract_xyz 267s Found explicit loop category alias: a for atom_site 267s Target id: _cell.reciprocal_orthogonal_matrix 267s Target id: _geom_bond.distance 267s Found explicit loop category alias: b for geom_bond 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_site 267s Target id: _cell.reciprocal_vector_c 267s Found explicit loop category alias: c for cell 267s Target id: _refln.b_calc 267s Target id: _space_group_symop.seitz_matrix 267s Target id: _refln.a_meas 267s Target id: _atom_site_aniso.matrix_u 267s Found explicit loop category alias: a for atom_site_aniso 267s Target id: _atom_sites_fract_transform.vector 267s Found explicit loop category alias: t for atom_sites_fract_transform 267s Target id: _refine_diff.density_min 267s Target id: _atom_site_aniso.type_symbol 267s Target id: _atom_sites_cartn_transform.matrix 267s Target id: _diffrn_reflns.limit_min 267s Found explicit loop category alias: t for diffrn_reflns 267s Target id: _geom_hbond.distance_dh 267s Found explicit loop category alias: g for geom_hbond 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_site 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_site 267s Target id: geom_torsion 267s Syntax error at position 1410, line 132162 token =, value = 267s Surrounding text: .atom_site_label_1 = m1.label 267s .atom_site_label_2 *= m2.label 267s .atom_site_label_3 = m3.label 267s 267s Syntax error in method for geom_torsion; leaving as is 267s ("", 'SyntaxError()') 267s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 267s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 267s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 267s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 267s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 267s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 267s tok = call_errorfunc(self.errorfunc, errtoken, self) 267s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 267s r = errorfunc(token) 267s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 267s raise SyntaxError 267s None 267s Target id: _exptl_crystal.f_000 267s Target id: _geom_hbond.angle_dha 267s Found explicit loop category alias: a for geom_hbond 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_site 267s Target id: _model_site.radius_bond 267s Found explicit loop category alias: m for model_site 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_type 267s Target id: _reflns.limit_max 267s Found explicit loop category alias: t for reflns 267s Target id: _atom_site.tensor_beta 267s Found explicit loop category alias: a for atom_site 267s Target id: _cell.reciprocal_angle_beta 267s Found explicit loop category alias: c for cell 267s Target id: _refln.f_calc 267s Target id: _reflns.limit_min 267s Found explicit loop category alias: t for reflns 267s Target id: _exptl_crystal.density_diffrn 267s Target id: _refln.f_squared_meas 267s Target id: _atom_type_scat.hi_ang_fox_coeffs 267s Found explicit loop category alias: t for atom_type_scat 267s Target id: _geom_hbond.distance_da 267s Found explicit loop category alias: g for geom_hbond 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_site 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_site 267s Target id: model_site 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_type 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_type 267s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 267s atomlist = list() 267s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_atom_site.label'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range1 = range(len(ciffile[__pycitems[0]])) 267s for __pi1 in __loop_range1: 267s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 267s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 267s 267s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 267s 267s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 267s 267s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 267s 267s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 267s 267s 267s molelist = list() 267s dmin = ciffile['_geom.bond_distance_min'] 267s m = 0 267s n = 0 267s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 267s if m1!=0: 267s continue 267s 267s m = drel_runtime.aug_add(m,1) 267s 267s n = drel_runtime.aug_add(n,1) 267s 267s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 267s 267s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 267s 267s while True: 267s connect = "no" 267s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 267s if m2!=m: 267s continue 267s 267s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 267s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 267s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_space_group_symop.id'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range2 = range(len(ciffile[__pycitems[0]])) 267s for ns in __loop_range2: 267s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 267s bxyz,tran = Closest( axyz,a2,ciffile) 267s 267s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 267s 267s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 267s 267s if d>dmin and d %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_model_site.label'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range1 = range(len(ciffile[__pycitems[0]])) 267s for i in __loop_range1: 267s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 267s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_model_site.label'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range2 = range(len(ciffile[__pycitems[0]])) 267s for j in __loop_range2: 267s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 267s continue 267s 267s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 267s 267s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 267s continue 267s 267s 267s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 267s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 267s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 267s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 267s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 267s 267s 267s 267s 267s 267s 267s Target id: _space_group_symop.rt 267s Target id: _atom_type_scat.dispersion_imag 267s Found explicit loop category alias: q for atom_type_scat 267s Target id: _model_site.adp_matrix_beta 267s Found explicit loop category alias: m for model_site 267s Set sub_subject to atom_site 267s Set sub_subject to space_group_symop 267s Target id: _cell.vector_a 267s Target id: _cell.convert_uiso_to_uij 267s Found explicit loop category alias: c for cell 267s Target id: _refln.hkl 267s Found explicit loop category alias: r for refln 267s Target id: _refln.form_factor_table 267s Found explicit loop category alias: r for refln 267s Target id: _atom_type_scat.dispersion_real 267s Found explicit loop category alias: q for atom_type_scat 267s Target id: _refine_diff.density_rms 267s Target id: _cell.reciprocal_length_a 267s Target id: _atom_sites_cartn_transform.mat_13 267s Target id: _atom_type.number_in_cell 267s Found explicit loop category alias: t for atom_type 267s Target id: _atom_type.radius_contact 267s Target id: _atom_site.type_symbol 267s Target id: _refln.f_squared_calc 267s Target id: _cell.vector_b 267s Target id: _geom_angle.value 267s Found explicit loop category alias: a for geom_angle 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_site 267s Target id: _diffrn_standard_refln.hkl 267s Found explicit loop category alias: d for diffrn_standard_refln 267s Target id: _cell.metric_tensor 267s Found explicit loop category alias: c for cell 267s Target id: _refln.f_meas 267s Target id: _refine_ls.r_factor_all 267s Target id: _model_site.adp_eigen_system 267s Target id: _refln.intensity_calc 267s Target id: _cell.reciprocal_angle_alpha 267s Found explicit loop category alias: c for cell 267s Target id: _atom_sites_cartn_transform.mat_23 267s Target id: _exptl_crystal.colour 267s Target id: atom_type 267s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 267s typelist = list() 267s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_atom_site.label'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range1 = range(len(ciffile[__pycitems[0]])) 267s for __pi1 in __loop_range1: 267s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 267s if type not in typelist: 267s typelist = drel_runtime.aug_append(typelist,type) 267s 267s 267s 267s for type in copy(typelist): 267s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 267s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 267s 267s 267s 267s Target id: _diffrn_reflns.limit_max 267s Found explicit loop category alias: t for diffrn_reflns 267s Target id: _atom_sites_fract_transform.matrix 267s Found explicit loop category alias: a for atom_sites_fract_transform 267s Target id: _refln.b_meas 267s Target id: _space_group.crystal_system 267s 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 }'] 267s 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 }"] 267s 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 }'] 267s 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 }'] 267s 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 }"] 267s 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 }"] 267s 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 }"] 267s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 267s def Closest (v,w,ciffile): 267s d = numpy.subtract(v,w) 267s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 267s 267s Closest = list( [drel_runtime.drel_add(v,t),t]) 267s 267s 267s return Closest 267s 267s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 267s def AtomType (s,ciffile): 267s m = len( s) 267s n = 1 267s 267s if m>1 and s[1] not in '0123456789': 267s n = 2 267s 267s 267s if m>2 and s[2] in '+-': 267s n = 3 267s 267s 267s if m>3 and s[3] in '+-': 267s n = 4 267s 267s 267s AtomType = s[0:n] 267s 267s 267s return AtomType 267s 267s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 267s def SeitzFromJones (j,ciffile): 267s joneschrs = "123456xyz/,+- " 267s 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') 267s 267s axis = 0 267s 267s sign = 1 267s 267s inum = 0 267s 267s for i in range(0,numpy.subtract(len( j),1)+1,1): 267s c = j[i] 267s if c not in joneschrs: 267s print( 'illegal char in symmetry xyz') 267s 267s 267s if c==' ': 267s continue 267s 267s 267s if c==',': 267s axis = drel_runtime.aug_add(axis,1) 267s inum = 0 267s 267s sign = 1 267s 267s 267s elif c=='+': 267s sign = drel_runtime.drel_dot(+1,1) 267s 267s elif c=='-': 267s sign = drel_runtime.drel_dot(-1,1) 267s 267s elif c=='x': 267s s[axis,0] = sign 267s 267s elif c=='y': 267s s[axis,1] = sign 267s 267s elif c=='z': 267s s[axis,2] = sign 267s 267s else: 267s if inum==0: 267s m = int( c) 267s 267s if inum==1 and c!='/': 267s print( 'illegal num in symmetry xyz') 267s 267s 267s if inum==2: 267s n = int( c) 267s if n==5: 267s print( 'illegal translation in symmetry xyz') 267s 267s 267s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 267s 267s sign = 1 267s 267s 267s 267s inum = drel_runtime.aug_add(inum,1) 267s 267s 267s 267s 267s 267s SeitzFromJones = s 267s 267s 267s return SeitzFromJones 267s 267s Set sub_subject to space_group_symop 267s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 267s def SymEquiv (c,x,ciffile): 267s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 267s 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)) 267s 267s 267s return SymEquiv 267s 267s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 267s def Symop (n,t,ciffile): 267s d = drel_runtime.drel_add(t,5) 267s 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])) 267s 267s 267s return Symop 267s 267s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 267s def SymLat (s,ciffile): 267s if s[0]==' ': 267s v = StarList([5,5,5]) 267s 267s else: 267s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 267s 267s SymLat = numpy.subtract(v,5) 267s 267s 267s return SymLat 267s 267s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 267s def SymKey (s,ciffile): 267s if s=='.': 267s n = 1 267s 267s else: 267s n = int( s[0]) 267s 267s SymKey = n 267s 267s 267s return SymKey 267s 267s demo_dic0.1.1 is a DDLm dictionary 267s Import mode All applied to following frames 267s [] 267s Loopable cats:['diffrn_data_frame', 'diffrn_detector_axis', 'array_element_size', 'array_data', 'full_frame', 'diffrn_refln', 'diffrn_detector_element', 'simple_array_axis', 'goniometer_axis', 'diffrn_detector_monolithic_element', 'simple_data_axis', 'diffrn_detector', 'detector_axis', 'axis', 'diffrn_radiation', 'diffrn_scan', 'diffrn_scan_frame', 'array_structure_list_section', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_structure_list_axis', 'array_intensities', 'scan_array_data', 'diffrn_scan_frame_axis', 'array_structure', 'diffrn_scan_axis', 'diffrn_measurement_axis', 'diffrn_scan_simple', 'diffrn_scan_simple_frames', 'array_structure_list', 'diffrn_measurement', 'diffrn_scan_frame_monitor'] 267s Expansion list:{} 267s Expansion cat/obj values: {} 267s Keys for categories{'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_data': [['_array_data.binary_id']], 'full_frame': [['_full_frame.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'simple_array_axis': [['_detector_axis.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'detector_axis': [['_detector_axis.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']]} 267s Doing full dictionary initialisation 267s Target id: _diffrn_scan_simple.axis_id 267s Found explicit loop category alias: dss for diffrn_scan_simple 267s Target id: _diffrn_scan.number_of_detectors 267s Target id: _full_frame.frame_id 267s Target id: array_data 267s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 267s __pyallitems = {'_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range2 = range(len(ciffile[__pycitems[0]])) 267s for __pi2 in __loop_range2: 267s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 267s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 267s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 267s 267s 267s 267s 267s Target id: _axis.key 267s Target id: _diffrn_data_frame.key 267s Found explicit loop category alias: ddf for diffrn_data_frame 267s Target id: _diffrn_detector_monolithic_element.key 267s Target id: simple_array_axis 267s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 267s seen_sets = list() 267s seen_axes = list() 267s coupled_sets = list() 267s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range1 = range(len(ciffile[__pycitems[0]])) 267s for __pi1 in __loop_range1: 267s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 267s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 267s 267s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 267s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 267s 267s else: 267s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 267s 267s 267s 267s coupled_axes = list() 267s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range2 = range(len(ciffile[__pycitems[0]])) 267s for __pi2 in __loop_range2: 267s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 267s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 267s 267s 267s __pyallitems = {'_axis.id', '_axis.offset[1]', '_axis.type', '_axis.rotation', '_axis.rotation_axis', '_axis.equipment_component', '_axis.offset[2]', '_axis.vector[3]', '_axis.vector[1]', '_axis.vector_convention2', '_axis.system', '_axis.offset_convention2', '_axis.vector', '_axis.offset[3]', '_axis.offset', '_axis.vector[2]', '_axis.depends_on', '_axis.equipment', '_axis.key'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_axis.id'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range2 = range(len(ciffile[__pycitems[0]])) 267s for __pi2 in __loop_range2: 267s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 267s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 267s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 267s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 267s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 267s 267s 267s 267s 267s Target id: _axis.offset_convention2 267s Target id: _axis.offset 267s Target id: simple_data_axis 267s Set sub_subject to diffrn_scan 267s Set sub_subject to full_frame 267s Set sub_subject to diffrn_scan_simple 267s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 267s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_scan_array_data.scan_id'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range1 = range(len(ciffile[__pycitems[0]])) 267s for __pi1 in __loop_range1: 267s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 267s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 267s 267s frame_key = StarList([scan_id,one_frame_id]) 267s 267s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 267s 267s maxprec = 0 267s 267s __pyallitems = {'_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.index', '_array_structure_list.direction', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.id'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_array_structure_list.array_id'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range2 = range(len(ciffile[__pycitems[0]])) 267s for __pi2 in __loop_range2: 267s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 267s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 267s precedence = ciffile["_array_structure_list.precedence"][__pi2] 267s 267s maxprec = max( StarList([maxprec,precedence])) 267s 267s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range3 = range(len(ciffile[__pycitems[0]])) 267s for __pi3 in __loop_range3: 267s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 267s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 267s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 267s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 267s 267s 267s 267s 267s 267s 267s 267s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 267s __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')]}) 267s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 267s 267s 267s 268s 268s Target id: diffrn_scan_frame 268s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 268s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 268s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 268s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 268s 268s 268s 268s Target id: _simple_array_axis.offset_convention2 268s Found explicit loop category alias: saa for simple_array_axis 268s Target id: _array_structure_list.id 268s Target id: _axis.vector[2] 268s Target id: _simple_array_axis.vector_convention2 268s Found explicit loop category alias: saa for simple_array_axis 268s Target id: _axis.vector_convention2 268s Target id: scan_array_data 268s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 268s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range1 = range(len(ciffile[__pycitems[0]])) 268s for __pi1 in __loop_range1: 268s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 268s 268s 268s 268s Target id: _diffrn_data_frame.detector_element_key 268s Target id: _diffrn_scan_axis.key 268s Target id: _full_frame.scan_id 268s Target id: _full_frame.id 268s Target id: _diffrn_scan_simple_frames.id 268s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 268s Target id: _axis.vector 268s Target id: _diffrn_scan.number_of_scanned_axes 268s Found explicit loop category alias: ds for diffrn_scan 268s Target id: _scan_array_data.array_data 268s Found explicit loop category alias: sad for scan_array_data 268s Set sub_subject to diffrn_scan 268s Set sub_subject to diffrn_scan_frame 268s Set sub_subject to full_frame 268s Set sub_subject to array_data 268s Target id: _diffrn_detector_element.key 268s Target id: _array_structure_list_axis.id 268s Target id: diffrn_scan_simple_frames 268s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 268s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_scan_array_data.scan_id'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range1 = range(len(ciffile[__pycitems[0]])) 268s for __pi1 in __loop_range1: 268s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 268s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 268s __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)]]}) 268s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 268s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 268s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 268s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 268s __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))])]}) 268s 268s 268s 268s 268s Target id: _diffrn_scan_frame.key 268s Target id: _diffrn_detector.number_of_elements 268s Found explicit loop category alias: dd for diffrn_detector 268s Target id: _axis.vector[3] 268s Target id: _axis.vector[1] 268s Target id: _diffrn_scan.frame_id_start 268s Found explicit loop category alias: ds for diffrn_scan 268s All recursive calls will set allow_defaults to False 268s Recursion watch: call stack: ['_axis.key'] 268s Aliases for _axis.key: [] 268s **Now populating category axis from pulled-back category ['goniometer_axis', 'detector_axis'] 268s Source dataname set: {'vector', 'offset', 'type', 'id'} 268s Target dataname set: {'equipment_component', 'vector', 'system', 'rotation_axis', 'key', 'depends_on', 'equipment', 'offset_1', 'offset_2', 'vector_1', 'offset_3', 'offset_convention2', 'type', 'vector_3', 'rotation', 'vector_convention2', 'offset', 'vector_2', 'id'} 268s Projecting through following datanames from goniometer_axis to axis{'type', 'offset', 'vector'} 268s _goniometer_axis.type: is_value False provide_value False value ['rotation'] 268s _goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']] 268s _goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']] 268s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 268s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 268s Source dataname set: {'offset', 'vector', 'type', 'id', 'vector_convention2'} 268s Target dataname set: {'equipment_component', 'vector', 'system', 'rotation_axis', 'key', 'depends_on', 'equipment', 'offset_1', 'offset_2', 'vector_1', 'offset_3', 'offset_convention2', 'type', 'vector_3', 'rotation', 'vector_convention2', 'offset', 'vector_2', 'id'} 268s Projecting through following datanames from detector_axis to axis{'offset', 'type', 'vector', 'vector_convention2'} 268s _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']] 268s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 268s _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']] 268s Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2'] 268s Aliases for _detector_axis.vector_convention2: [] 268s Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False 268s _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']] 268s Reverse filter: Updating _axis.offset: was [['0', '0', '0']] 268s Reverse filter: Updating _axis.type: was ['rotation'] 268s Reverse filter: Updating _axis.vector: was [['1', '0', '0']] 268s _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']] 268s Now storing {'_axis.key': [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} 268s Adding _axis.key, found pre-existing names: [] 268s _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']] 268s _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']] 268s _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']] 268s 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']} 268s Adding _axis.type, found pre-existing names: ['_axis.key'] 268s _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']] 268s _axis.type: is_value False provide_value False value ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 268s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.type']} 268s Adding _axis.offset, found pre-existing names: ['_axis.key', '_axis.type'] 268s _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']] 268s _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']] 269s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.type', '_axis.offset']}. 269s Adding _axis.vector, found pre-existing names: ['_axis.key', '_axis.offset', '_axis.type'] 269s _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']] 269s _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']] 269s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.type', '_axis.offset', '_axis.vector']} 269s Adding _axis.equipment, found pre-existing names: ['_axis.key', '_axis.offset', '_axis.type', '_axis.vector'] 269s _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']] 269s _axis.equipment: is_value False provide_value False value ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 269s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.type', '_axis.offset', '_axis.vector', '_axis.equipment']} 269s Fixing item order for ['_axis.key'] 269s **Tried pullbacks, obtained for axis {'_axis.key': [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} 269s 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']] 269s 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']] 269s CIF_CORE3.0.06 is a DDLm dictionary 269s Import mode All applied to following frames 270s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 270s TEMPL_ATTR1.4.08 is a DDLm dictionary 270s Import mode All applied to following frames 270s [] 270s Loopable cats:[] 270s Expansion list:{} 270s Expansion cat/obj values: {} 270s Keys for categories{} 270s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 270s COM_VAL1.4.05 is a DDLm dictionary 270s Import mode All applied to following frames 270s [] 270s Loopable cats:[] 270s Expansion list:{} 270s Expansion cat/obj values: {} 270s Keys for categories{} 270s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 270s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 270s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 270s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 270s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 270s Doing full dictionary initialisation 270s Target id: _model_site.fract_xyz 270s Found explicit loop category alias: m for model_site 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_site 270s Target id: _diffrn_orient_refln.hkl 270s Found explicit loop category alias: a for diffrn_orient_refln 270s Target id: geom_angle 270s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 270s dmin = ciffile['_geom.bond_distance_min'] 270s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 270s print('names in cat = %s' % repr(__pyallitems)) 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('names in cat -> %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_model_site.label'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range1 = range(len(ciffile[__pycitems[0]])) 270s for i in __loop_range1: 270s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 270s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 270s print('names in cat = %s' % repr(__pyallitems)) 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('names in cat -> %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_model_site.label'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range2 = range(len(ciffile[__pycitems[0]])) 270s for j in __loop_range2: 270s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 270s continue 270s 270s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 270s 270s d1 = numpy.linalg.norm( v1) 270s 270s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 270s continue 270s 270s 270s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 270s 270s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 270s print('names in cat = %s' % repr(__pyallitems)) 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('names in cat -> %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_model_site.label'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range3 = range(len(ciffile[__pycitems[0]])) 270s __loop_range3 = [a for a in __loop_range3 if a > j] 270s for k in __loop_range3: 270s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 270s continue 270s 270s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 270s 270s d2 = numpy.linalg.norm( v2) 270s 270s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 270s continue 270s 270s 270s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 270s 270s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 270s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 270s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 270s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 270s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 270s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 270s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 270s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 270s 270s 270s 270s 270s 270s 270s 270s 270s Target id: _refln.f_squared_meas_su 270s Target id: _diffrn_refln.hkl 270s Found explicit loop category alias: a for diffrn_refln 270s Target id: _space_group_symop.r 270s Target id: _cell.reciprocal_vector_b 270s Found explicit loop category alias: c for cell 270s Target id: _cell.convert_uij_to_betaij 270s Found explicit loop category alias: c for cell 270s Target id: _space_group.multiplicity 270s Target id: _geom_contact.distance 270s Found explicit loop category alias: c for geom_contact 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_site 270s Target id: _refine_ls.f_calc_precision 270s Target id: _atom_sites_cartn_transform.mat_33 270s Target id: _atom_sites_cartn_transform.vector 270s Target id: _atom_sites_cartn_transform.mat_11 270s Target id: _refine_diff.density_max 270s Target id: _cell.vector_c 270s Target id: geom_contact 270s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 270s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 270s print('names in cat = %s' % repr(__pyallitems)) 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('names in cat -> %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_model_site.label'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range1 = range(len(ciffile[__pycitems[0]])) 270s for __pi1 in __loop_range1: 270s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 270s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 270s 270s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 270s print('names in cat = %s' % repr(__pyallitems)) 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('names in cat -> %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_model_site.label'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range2 = range(len(ciffile[__pycitems[0]])) 270s for __pi2 in __loop_range2: 270s if ciffile["_model_site.symop"][__pi2]!='1_555': 270s continue 270s 270s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 270s 270s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 270s 270s label = ciffile["_model_site.label"][__pi2] 270s 270s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 270s print('names in cat = %s' % repr(__pyallitems)) 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('names in cat -> %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_space_group_symop.id'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range3 = range(len(ciffile[__pycitems[0]])) 270s for ns in __loop_range3: 270s 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]) 270s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 270s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 270s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 270s tran = list( StarList([i,j,k])) 270s bxyz = drel_runtime.drel_add(axyz,tran) 270s 270s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 270s 270s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 270s 270s if dradc: 270s continue 270s 270s 270s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 270s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 270s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 270s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 270s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 270s 270s 270s 270s 270s 270s 270s 270s 270s 270s 270s 270s 270s Target id: _cell.reciprocal_length_b 270s Target id: _atom_sites_cartn_transform.mat_31 270s Target id: _space_group_symop.id 270s Target id: _atom_sites_cartn_transform.mat_21 270s Target id: _diffrn_orient_matrix.ubij 270s Found explicit loop category alias: o for diffrn_orient_matrix 270s Target id: _cell.reciprocal_angle_gamma 270s Found explicit loop category alias: c for cell 270s Target id: _geom_hbond.distance_ha 270s Found explicit loop category alias: g for geom_hbond 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_site 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_site 270s Target id: _diffrn_reflns_transf_matrix.tij 270s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 270s Target id: _model_site.type_symbol 270s Target id: _refln.a_calc 270s Target id: _atom_site.cartn_xyz 270s Found explicit loop category alias: a for atom_site 270s Target id: _refln.f_complex 270s Found explicit loop category alias: r for refln 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_type_scat 270s Target id: _cell.volume 270s Found explicit loop category alias: c for cell 270s Target id: _atom_type.key 270s Target id: _reflns_shell.d_res_limits 270s Found explicit loop category alias: s for reflns_shell 270s Target id: _model_site.cartn_xyz 270s Found explicit loop category alias: m for model_site 270s Target id: _cell.reciprocal_length_c 270s Target id: _atom_type_scat.dispersion 270s Found explicit loop category alias: s for atom_type_scat 270s Target id: _cell.atomic_mass 270s Target id: _atom_sites_cartn_transform.mat_32 270s Target id: _atom_sites_cartn_transform.mat_12 270s Target id: _cell.orthogonal_matrix 270s Found explicit loop category alias: c for cell 270s Target id: _refln.f_meas_su 270s Target id: _atom_type_scat.cromer_mann_coeffs 270s Found explicit loop category alias: t for atom_type_scat 270s Target id: _exptl_crystal_face.hkl 270s Found explicit loop category alias: f for exptl_crystal_face 270s Target id: _refln.d_spacing 270s Target id: _space_group_symop.t 270s Target id: _refln.sin_theta_over_lambda 270s Found explicit loop category alias: r for refln 270s Target id: _atom_sites_cartn_transform.mat_22 270s Target id: _display_colour.rgb 270s Found explicit loop category alias: c for display_colour 270s Target id: _atom_site.site_symmetry_multiplicity 270s Found explicit loop category alias: a for atom_site 270s Target id: _atom_site_aniso.matrix_b 270s Found explicit loop category alias: a for atom_site_aniso 270s Target id: _atom_site.fract_xyz 270s Found explicit loop category alias: a for atom_site 270s Target id: _cell.reciprocal_orthogonal_matrix 270s Target id: _geom_bond.distance 270s Found explicit loop category alias: b for geom_bond 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_site 270s Target id: _cell.reciprocal_vector_c 270s Found explicit loop category alias: c for cell 270s Target id: _refln.b_calc 270s Target id: _space_group_symop.seitz_matrix 270s Target id: _refln.a_meas 270s Target id: _atom_site_aniso.matrix_u 270s Found explicit loop category alias: a for atom_site_aniso 270s Target id: _atom_sites_fract_transform.vector 270s Found explicit loop category alias: t for atom_sites_fract_transform 270s Target id: _refine_diff.density_min 270s Target id: _atom_site_aniso.type_symbol 270s Target id: _atom_sites_cartn_transform.matrix 270s Target id: _diffrn_reflns.limit_min 270s Found explicit loop category alias: t for diffrn_reflns 270s Target id: _geom_hbond.distance_dh 270s Found explicit loop category alias: g for geom_hbond 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_site 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_site 270s Target id: geom_torsion 270s Syntax error at position 1410, line 138883 token =, value = 270s Surrounding text: .atom_site_label_1 = m1.label 270s .atom_site_label_2 *= m2.label 270s .atom_site_label_3 = m3.label 270s 270s Syntax error in method for geom_torsion; leaving as is 270s ("", 'SyntaxError()') 270s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 270s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 270s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 270s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 270s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 270s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 270s tok = call_errorfunc(self.errorfunc, errtoken, self) 270s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 270s r = errorfunc(token) 270s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 270s raise SyntaxError 270s None 270s Target id: _exptl_crystal.f_000 270s Target id: _geom_hbond.angle_dha 270s Found explicit loop category alias: a for geom_hbond 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_site 270s Target id: _model_site.radius_bond 270s Found explicit loop category alias: m for model_site 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_type 270s Target id: _reflns.limit_max 270s Found explicit loop category alias: t for reflns 270s Target id: _atom_site.tensor_beta 270s Found explicit loop category alias: a for atom_site 270s Target id: _cell.reciprocal_angle_beta 270s Found explicit loop category alias: c for cell 270s Target id: _refln.f_calc 270s Target id: _reflns.limit_min 270s Found explicit loop category alias: t for reflns 270s Target id: _exptl_crystal.density_diffrn 270s Target id: _refln.f_squared_meas 270s Target id: _atom_type_scat.hi_ang_fox_coeffs 270s Found explicit loop category alias: t for atom_type_scat 270s Target id: _geom_hbond.distance_da 270s Found explicit loop category alias: g for geom_hbond 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_site 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_site 270s Target id: model_site 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_type 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_type 270s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 270s atomlist = list() 270s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 270s print('names in cat = %s' % repr(__pyallitems)) 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('names in cat -> %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_atom_site.label'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range1 = range(len(ciffile[__pycitems[0]])) 270s for __pi1 in __loop_range1: 270s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 270s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 270s 270s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 270s 270s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 270s 270s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 270s 270s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 270s 270s 270s molelist = list() 270s dmin = ciffile['_geom.bond_distance_min'] 270s m = 0 270s n = 0 270s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 270s if m1!=0: 270s continue 270s 270s m = drel_runtime.aug_add(m,1) 270s 270s n = drel_runtime.aug_add(n,1) 270s 270s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 270s 270s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 270s 270s while True: 270s connect = "no" 270s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 270s if m2!=m: 270s continue 270s 270s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 270s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 270s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 270s print('names in cat = %s' % repr(__pyallitems)) 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('names in cat -> %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_space_group_symop.id'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range2 = range(len(ciffile[__pycitems[0]])) 270s for ns in __loop_range2: 270s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 270s bxyz,tran = Closest( axyz,a2,ciffile) 270s 270s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 270s 270s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 270s 270s if d>dmin and d %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_model_site.label'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range1 = range(len(ciffile[__pycitems[0]])) 270s for i in __loop_range1: 270s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 270s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 270s print('names in cat = %s' % repr(__pyallitems)) 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('names in cat -> %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_model_site.label'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range2 = range(len(ciffile[__pycitems[0]])) 270s for j in __loop_range2: 270s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 270s continue 270s 270s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 270s 270s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 270s continue 270s 270s 270s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 270s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 270s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 270s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 270s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 270s 270s 270s 270s 270s 270s 270s Target id: _space_group_symop.rt 270s Target id: _atom_type_scat.dispersion_imag 270s Found explicit loop category alias: q for atom_type_scat 270s Target id: _model_site.adp_matrix_beta 270s Found explicit loop category alias: m for model_site 270s Set sub_subject to atom_site 270s Set sub_subject to space_group_symop 270s Target id: _cell.vector_a 270s Target id: _cell.convert_uiso_to_uij 270s Found explicit loop category alias: c for cell 270s Target id: _refln.hkl 270s Found explicit loop category alias: r for refln 270s Target id: _refln.form_factor_table 270s Found explicit loop category alias: r for refln 270s Target id: _atom_type_scat.dispersion_real 270s Found explicit loop category alias: q for atom_type_scat 270s Target id: _refine_diff.density_rms 270s Target id: _cell.reciprocal_length_a 270s Target id: _atom_sites_cartn_transform.mat_13 270s Target id: _atom_type.number_in_cell 270s Found explicit loop category alias: t for atom_type 270s Target id: _atom_type.radius_contact 270s Target id: _atom_site.type_symbol 270s Target id: _refln.f_squared_calc 270s Target id: _cell.vector_b 270s Target id: _geom_angle.value 270s Found explicit loop category alias: a for geom_angle 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_site 270s Target id: _diffrn_standard_refln.hkl 270s Found explicit loop category alias: d for diffrn_standard_refln 270s Target id: _cell.metric_tensor 270s Found explicit loop category alias: c for cell 270s Target id: _refln.f_meas 270s Target id: _refine_ls.r_factor_all 270s Target id: _model_site.adp_eigen_system 270s Target id: _refln.intensity_calc 270s Target id: _cell.reciprocal_angle_alpha 270s Found explicit loop category alias: c for cell 270s Target id: _atom_sites_cartn_transform.mat_23 270s Target id: _exptl_crystal.colour 270s Target id: atom_type 270s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 270s typelist = list() 270s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 270s print('names in cat = %s' % repr(__pyallitems)) 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('names in cat -> %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_atom_site.label'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range1 = range(len(ciffile[__pycitems[0]])) 270s for __pi1 in __loop_range1: 270s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 270s if type not in typelist: 270s typelist = drel_runtime.aug_append(typelist,type) 270s 270s 270s 270s for type in copy(typelist): 270s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 270s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 270s 270s 271s 271s Target id: _diffrn_reflns.limit_max 271s Found explicit loop category alias: t for diffrn_reflns 271s Target id: _atom_sites_fract_transform.matrix 271s Found explicit loop category alias: a for atom_sites_fract_transform 271s Target id: _refln.b_meas 271s Target id: _space_group.crystal_system 271s 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 }'] 271s 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 }"] 271s 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 }'] 271s 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 }'] 271s 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 }"] 271s 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 }"] 271s 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 }"] 271s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 271s def Closest (v,w,ciffile): 271s d = numpy.subtract(v,w) 271s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 271s 271s Closest = list( [drel_runtime.drel_add(v,t),t]) 271s 271s 271s return Closest 271s 271s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 271s def AtomType (s,ciffile): 271s m = len( s) 271s n = 1 271s 271s if m>1 and s[1] not in '0123456789': 271s n = 2 271s 271s 271s if m>2 and s[2] in '+-': 271s n = 3 271s 271s 271s if m>3 and s[3] in '+-': 271s n = 4 271s 271s 271s AtomType = s[0:n] 271s 271s 271s return AtomType 271s 271s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 271s def SeitzFromJones (j,ciffile): 271s joneschrs = "123456xyz/,+- " 271s 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') 271s 271s axis = 0 271s 271s sign = 1 271s 271s inum = 0 271s 271s for i in range(0,numpy.subtract(len( j),1)+1,1): 271s c = j[i] 271s if c not in joneschrs: 271s print( 'illegal char in symmetry xyz') 271s 271s 271s if c==' ': 271s continue 271s 271s 271s if c==',': 271s axis = drel_runtime.aug_add(axis,1) 271s inum = 0 271s 271s sign = 1 271s 271s 271s elif c=='+': 271s sign = drel_runtime.drel_dot(+1,1) 271s 271s elif c=='-': 271s sign = drel_runtime.drel_dot(-1,1) 271s 271s elif c=='x': 271s s[axis,0] = sign 271s 271s elif c=='y': 271s s[axis,1] = sign 271s 271s elif c=='z': 271s s[axis,2] = sign 271s 271s else: 271s if inum==0: 271s m = int( c) 271s 271s if inum==1 and c!='/': 271s print( 'illegal num in symmetry xyz') 271s 271s 271s if inum==2: 271s n = int( c) 271s if n==5: 271s print( 'illegal translation in symmetry xyz') 271s 271s 271s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 271s 271s sign = 1 271s 271s 271s 271s inum = drel_runtime.aug_add(inum,1) 271s 271s 271s 271s 271s 271s SeitzFromJones = s 271s 271s 271s return SeitzFromJones 271s 271s Set sub_subject to space_group_symop 271s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 271s def SymEquiv (c,x,ciffile): 271s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 271s 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)) 271s 271s 271s return SymEquiv 271s 271s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 271s def Symop (n,t,ciffile): 271s d = drel_runtime.drel_add(t,5) 271s 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])) 271s 271s 271s return Symop 271s 271s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 271s def SymLat (s,ciffile): 271s if s[0]==' ': 271s v = StarList([5,5,5]) 271s 271s else: 271s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 271s 271s SymLat = numpy.subtract(v,5) 271s 271s 271s return SymLat 271s 271s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 271s def SymKey (s,ciffile): 271s if s=='.': 271s n = 1 271s 271s else: 271s n = int( s[0]) 271s 271s SymKey = n 271s 271s 271s return SymKey 271s 271s demo_dic0.1.1 is a DDLm dictionary 271s Import mode All applied to following frames 271s [] 271s Loopable cats:['diffrn_data_frame', 'diffrn_detector_axis', 'array_element_size', 'array_data', 'full_frame', 'diffrn_refln', 'diffrn_detector_element', 'simple_array_axis', 'goniometer_axis', 'diffrn_detector_monolithic_element', 'simple_data_axis', 'diffrn_detector', 'detector_axis', 'axis', 'diffrn_radiation', 'diffrn_scan', 'diffrn_scan_frame', 'array_structure_list_section', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_structure_list_axis', 'array_intensities', 'scan_array_data', 'diffrn_scan_frame_axis', 'array_structure', 'diffrn_scan_axis', 'diffrn_measurement_axis', 'diffrn_scan_simple', 'diffrn_scan_simple_frames', 'array_structure_list', 'diffrn_measurement', 'diffrn_scan_frame_monitor'] 271s Expansion list:{} 271s Expansion cat/obj values: {} 271s Keys for categories{'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_data': [['_array_data.binary_id']], 'full_frame': [['_full_frame.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'simple_array_axis': [['_detector_axis.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'detector_axis': [['_detector_axis.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']]} 271s Doing full dictionary initialisation 271s Target id: _diffrn_scan_simple.axis_id 271s Found explicit loop category alias: dss for diffrn_scan_simple 271s Target id: _diffrn_scan.number_of_detectors 271s Target id: _full_frame.frame_id 271s Target id: array_data 271s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 271s __pyallitems = {'_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number'} 271s print('names in cat = %s' % repr(__pyallitems)) 271s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 271s print('names in cat -> %s' % repr(__pycitems)) 271s if len(__pycitems)==0: 271s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 271s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 271s print('After category creation, names in cat ->' + repr(__pycitems)) 271s 271s __loop_range2 = range(len(ciffile[__pycitems[0]])) 271s for __pi2 in __loop_range2: 271s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 271s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 271s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 271s 271s 271s 271s 271s Target id: _axis.key 271s Target id: _diffrn_data_frame.key 271s Found explicit loop category alias: ddf for diffrn_data_frame 271s Target id: _diffrn_detector_monolithic_element.key 271s Target id: simple_array_axis 271s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 271s seen_sets = list() 271s seen_axes = list() 271s coupled_sets = list() 271s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 271s print('names in cat = %s' % repr(__pyallitems)) 271s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 271s print('names in cat -> %s' % repr(__pycitems)) 271s if len(__pycitems)==0: 271s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 271s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 271s print('After category creation, names in cat ->' + repr(__pycitems)) 271s 271s __loop_range1 = range(len(ciffile[__pycitems[0]])) 271s for __pi1 in __loop_range1: 271s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 271s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 271s 271s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 271s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 271s 271s else: 271s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 271s 271s 271s 271s coupled_axes = list() 271s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 271s print('names in cat = %s' % repr(__pyallitems)) 271s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 271s print('names in cat -> %s' % repr(__pycitems)) 271s if len(__pycitems)==0: 271s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 271s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 271s print('After category creation, names in cat ->' + repr(__pycitems)) 271s 271s __loop_range2 = range(len(ciffile[__pycitems[0]])) 271s for __pi2 in __loop_range2: 271s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 271s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 271s 271s 271s __pyallitems = {'_axis.id', '_axis.offset[1]', '_axis.type', '_axis.rotation', '_axis.rotation_axis', '_axis.equipment_component', '_axis.offset[2]', '_axis.vector[3]', '_axis.vector[1]', '_axis.vector_convention2', '_axis.system', '_axis.offset_convention2', '_axis.vector', '_axis.offset[3]', '_axis.offset', '_axis.vector[2]', '_axis.depends_on', '_axis.equipment', '_axis.key'} 271s print('names in cat = %s' % repr(__pyallitems)) 271s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 271s print('names in cat -> %s' % repr(__pycitems)) 271s if len(__pycitems)==0: 271s __pydummy = ciffile['_axis.id'] 271s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 271s print('After category creation, names in cat ->' + repr(__pycitems)) 271s 271s __loop_range2 = range(len(ciffile[__pycitems[0]])) 271s for __pi2 in __loop_range2: 271s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 271s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 271s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 271s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 271s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 271s 271s 271s 271s 271s Target id: _axis.offset_convention2 271s Target id: _axis.offset 271s Target id: simple_data_axis 271s Set sub_subject to diffrn_scan 271s Set sub_subject to full_frame 271s Set sub_subject to diffrn_scan_simple 271s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 271s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 271s print('names in cat = %s' % repr(__pyallitems)) 271s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 271s print('names in cat -> %s' % repr(__pycitems)) 271s if len(__pycitems)==0: 271s __pydummy = ciffile['_scan_array_data.scan_id'] 271s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 271s print('After category creation, names in cat ->' + repr(__pycitems)) 271s 271s __loop_range1 = range(len(ciffile[__pycitems[0]])) 271s for __pi1 in __loop_range1: 271s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 271s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 271s 271s frame_key = StarList([scan_id,one_frame_id]) 271s 271s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 271s 271s maxprec = 0 271s 271s __pyallitems = {'_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.index', '_array_structure_list.direction', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.id'} 271s print('names in cat = %s' % repr(__pyallitems)) 271s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 271s print('names in cat -> %s' % repr(__pycitems)) 271s if len(__pycitems)==0: 271s __pydummy = ciffile['_array_structure_list.array_id'] 271s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 271s print('After category creation, names in cat ->' + repr(__pycitems)) 271s 271s __loop_range2 = range(len(ciffile[__pycitems[0]])) 271s for __pi2 in __loop_range2: 271s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 271s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 271s precedence = ciffile["_array_structure_list.precedence"][__pi2] 271s 271s maxprec = max( StarList([maxprec,precedence])) 271s 271s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 271s print('names in cat = %s' % repr(__pyallitems)) 271s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 271s print('names in cat -> %s' % repr(__pycitems)) 271s if len(__pycitems)==0: 271s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 271s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 271s print('After category creation, names in cat ->' + repr(__pycitems)) 271s 271s __loop_range3 = range(len(ciffile[__pycitems[0]])) 271s for __pi3 in __loop_range3: 271s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 271s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 271s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 271s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 271s 271s 271s 271s 271s 271s 271s 271s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 271s __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')]}) 271s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 271s 271s 271s 271s 271s Target id: diffrn_scan_frame 271s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 271s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 271s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 271s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 271s 271s 271s 271s Target id: _simple_array_axis.offset_convention2 271s Found explicit loop category alias: saa for simple_array_axis 271s Target id: _array_structure_list.id 271s Target id: _axis.vector[2] 271s Target id: _simple_array_axis.vector_convention2 271s Found explicit loop category alias: saa for simple_array_axis 271s Target id: _axis.vector_convention2 271s Target id: scan_array_data 271s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 271s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 271s print('names in cat = %s' % repr(__pyallitems)) 271s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 271s print('names in cat -> %s' % repr(__pycitems)) 271s if len(__pycitems)==0: 271s __pydummy = ciffile['_'] 271s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 271s print('After category creation, names in cat ->' + repr(__pycitems)) 271s 271s __loop_range1 = range(len(ciffile[__pycitems[0]])) 271s for __pi1 in __loop_range1: 271s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 271s 271s 271s 271s Target id: _diffrn_data_frame.detector_element_key 271s Target id: _diffrn_scan_axis.key 271s Target id: _full_frame.scan_id 271s Target id: _full_frame.id 271s Target id: _diffrn_scan_simple_frames.id 271s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 271s Target id: _axis.vector 271s Target id: _diffrn_scan.number_of_scanned_axes 271s Found explicit loop category alias: ds for diffrn_scan 271s Target id: _scan_array_data.array_data 271s Found explicit loop category alias: sad for scan_array_data 271s Set sub_subject to diffrn_scan 271s Set sub_subject to diffrn_scan_frame 271s Set sub_subject to full_frame 271s Set sub_subject to array_data 271s Target id: _diffrn_detector_element.key 271s Target id: _array_structure_list_axis.id 271s Target id: diffrn_scan_simple_frames 271s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 271s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 271s print('names in cat = %s' % repr(__pyallitems)) 271s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 271s print('names in cat -> %s' % repr(__pycitems)) 271s if len(__pycitems)==0: 271s __pydummy = ciffile['_scan_array_data.scan_id'] 271s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 271s print('After category creation, names in cat ->' + repr(__pycitems)) 271s 271s __loop_range1 = range(len(ciffile[__pycitems[0]])) 271s for __pi1 in __loop_range1: 271s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 271s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 271s __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)]]}) 271s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 271s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 271s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 271s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 271s __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))])]}) 271s 271s 271s 271s 271s Target id: _diffrn_scan_frame.key 271s Target id: _diffrn_detector.number_of_elements 271s Found explicit loop category alias: dd for diffrn_detector 271s Target id: _axis.vector[3] 271s Target id: _axis.vector[1] 271s Target id: _diffrn_scan.frame_id_start 271s Found explicit loop category alias: ds for diffrn_scan 271s All recursive calls will set allow_defaults to False 271s Recursion watch: call stack: ['_diffrn_data_frame.key'] 271s Aliases for _diffrn_data_frame.key: [] 271s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 271s Using _full_frame.id to populate _diffrn_data_frame.key 271s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 271s Source dataname set: {'array_id', 'detector_element_id', 'binary_id', 'frame_id', 'id', 'detector_element_key', 'scan_id'} 271s Target dataname set: {'array_id', 'array_section_id', 'detector_element_id', 'center_units', 'details', 'center_fast', 'binary_id', 'detector_id', 'scan_id', 'key', 'id', 'detector_element_key', 'center_slow'} 271s Projecting through following datanames from full_frame to diffrn_data_frame{'array_id', 'detector_element_id', 'binary_id', 'scan_id'} 271s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 271s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 271s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 271s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 271s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 271s Adding _diffrn_data_frame.key, found pre-existing names: [] 271s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 271s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 271s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 271s 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']} 271s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key'] 271s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 271s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 271s 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.array_id']} 271s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id'] 271s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 271s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 271s 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.array_id', '_diffrn_data_frame.detector_element_id']} 271s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.key', '_diffrn_data_frame.array_id'] 271s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 271s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 272s 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.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id']}. 272s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.key', '_diffrn_data_frame.array_id'] 272s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 272s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 272s 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.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id']} 272s Fixing item order for ['_diffrn_data_frame.key'] 272s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 272s Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 272s CIF_CORE3.0.06 is a DDLm dictionary 272s Import mode All applied to following frames 273s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 273s TEMPL_ATTR1.4.08 is a DDLm dictionary 273s Import mode All applied to following frames 273s [] 273s Loopable cats:[] 273s Expansion list:{} 273s Expansion cat/obj values: {} 273s Keys for categories{} 273s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 273s COM_VAL1.4.05 is a DDLm dictionary 273s Import mode All applied to following frames 273s [] 273s Loopable cats:[] 273s Expansion list:{} 273s Expansion cat/obj values: {} 273s Keys for categories{} 273s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 273s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 273s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 273s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 273s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 273s Doing full dictionary initialisation 273s Target id: _model_site.fract_xyz 273s Found explicit loop category alias: m for model_site 273s Found category used as item tag: subscribing 273s Set sub_subject to atom_site 273s Target id: _diffrn_orient_refln.hkl 273s Found explicit loop category alias: a for diffrn_orient_refln 273s Target id: geom_angle 273s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 273s dmin = ciffile['_geom.bond_distance_min'] 273s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 273s print('names in cat = %s' % repr(__pyallitems)) 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('names in cat -> %s' % repr(__pycitems)) 273s if len(__pycitems)==0: 273s __pydummy = ciffile['_model_site.label'] 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('After category creation, names in cat ->' + repr(__pycitems)) 273s 273s __loop_range1 = range(len(ciffile[__pycitems[0]])) 273s for i in __loop_range1: 273s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 273s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 273s print('names in cat = %s' % repr(__pyallitems)) 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('names in cat -> %s' % repr(__pycitems)) 273s if len(__pycitems)==0: 273s __pydummy = ciffile['_model_site.label'] 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('After category creation, names in cat ->' + repr(__pycitems)) 273s 273s __loop_range2 = range(len(ciffile[__pycitems[0]])) 273s for j in __loop_range2: 273s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 273s continue 273s 273s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 273s 273s d1 = numpy.linalg.norm( v1) 273s 273s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 273s continue 273s 273s 273s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 273s 273s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 273s print('names in cat = %s' % repr(__pyallitems)) 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('names in cat -> %s' % repr(__pycitems)) 273s if len(__pycitems)==0: 273s __pydummy = ciffile['_model_site.label'] 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('After category creation, names in cat ->' + repr(__pycitems)) 273s 273s __loop_range3 = range(len(ciffile[__pycitems[0]])) 273s __loop_range3 = [a for a in __loop_range3 if a > j] 273s for k in __loop_range3: 273s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 273s continue 273s 273s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 273s 273s d2 = numpy.linalg.norm( v2) 273s 273s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 273s continue 273s 273s 273s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 273s 273s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 273s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 273s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 273s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 273s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 273s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 273s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 273s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 273s 273s 273s 273s 273s 273s 273s 273s 273s Target id: _refln.f_squared_meas_su 273s Target id: _diffrn_refln.hkl 273s Found explicit loop category alias: a for diffrn_refln 273s Target id: _space_group_symop.r 273s Target id: _cell.reciprocal_vector_b 273s Found explicit loop category alias: c for cell 273s Target id: _cell.convert_uij_to_betaij 273s Found explicit loop category alias: c for cell 273s Target id: _space_group.multiplicity 273s Target id: _geom_contact.distance 273s Found explicit loop category alias: c for geom_contact 273s Found category used as item tag: subscribing 273s Set sub_subject to atom_site 273s Target id: _refine_ls.f_calc_precision 273s Target id: _atom_sites_cartn_transform.mat_33 273s Target id: _atom_sites_cartn_transform.vector 273s Target id: _atom_sites_cartn_transform.mat_11 273s Target id: _refine_diff.density_max 273s Target id: _cell.vector_c 273s Target id: geom_contact 273s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 273s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 273s print('names in cat = %s' % repr(__pyallitems)) 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('names in cat -> %s' % repr(__pycitems)) 273s if len(__pycitems)==0: 273s __pydummy = ciffile['_model_site.label'] 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('After category creation, names in cat ->' + repr(__pycitems)) 273s 273s __loop_range1 = range(len(ciffile[__pycitems[0]])) 273s for __pi1 in __loop_range1: 273s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 273s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 273s 273s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 273s print('names in cat = %s' % repr(__pyallitems)) 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('names in cat -> %s' % repr(__pycitems)) 273s if len(__pycitems)==0: 273s __pydummy = ciffile['_model_site.label'] 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('After category creation, names in cat ->' + repr(__pycitems)) 273s 273s __loop_range2 = range(len(ciffile[__pycitems[0]])) 273s for __pi2 in __loop_range2: 273s if ciffile["_model_site.symop"][__pi2]!='1_555': 273s continue 273s 273s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 273s 273s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 273s 273s label = ciffile["_model_site.label"][__pi2] 273s 273s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 273s print('names in cat = %s' % repr(__pyallitems)) 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('names in cat -> %s' % repr(__pycitems)) 273s if len(__pycitems)==0: 273s __pydummy = ciffile['_space_group_symop.id'] 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('After category creation, names in cat ->' + repr(__pycitems)) 273s 273s __loop_range3 = range(len(ciffile[__pycitems[0]])) 273s for ns in __loop_range3: 273s 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]) 273s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 273s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 273s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 273s tran = list( StarList([i,j,k])) 273s bxyz = drel_runtime.drel_add(axyz,tran) 273s 273s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 273s 273s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 273s 273s if dradc: 273s continue 273s 273s 273s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 273s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 273s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 273s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 273s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 273s 273s 273s 273s 273s 273s 273s 273s 273s 273s 273s 273s 273s Target id: _cell.reciprocal_length_b 273s Target id: _atom_sites_cartn_transform.mat_31 273s Target id: _space_group_symop.id 273s Target id: _atom_sites_cartn_transform.mat_21 273s Target id: _diffrn_orient_matrix.ubij 273s Found explicit loop category alias: o for diffrn_orient_matrix 273s Target id: _cell.reciprocal_angle_gamma 273s Found explicit loop category alias: c for cell 273s Target id: _geom_hbond.distance_ha 273s Found explicit loop category alias: g for geom_hbond 273s Found category used as item tag: subscribing 273s Set sub_subject to atom_site 273s Found category used as item tag: subscribing 273s Set sub_subject to atom_site 273s Target id: _diffrn_reflns_transf_matrix.tij 273s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 273s Target id: _model_site.type_symbol 273s Target id: _refln.a_calc 273s Target id: _atom_site.cartn_xyz 273s Found explicit loop category alias: a for atom_site 273s Target id: _refln.f_complex 273s Found explicit loop category alias: r for refln 273s Found category used as item tag: subscribing 273s Set sub_subject to atom_type_scat 273s Target id: _cell.volume 273s Found explicit loop category alias: c for cell 273s Target id: _atom_type.key 273s Target id: _reflns_shell.d_res_limits 273s Found explicit loop category alias: s for reflns_shell 273s Target id: _model_site.cartn_xyz 273s Found explicit loop category alias: m for model_site 273s Target id: _cell.reciprocal_length_c 273s Target id: _atom_type_scat.dispersion 273s Found explicit loop category alias: s for atom_type_scat 273s Target id: _cell.atomic_mass 273s Target id: _atom_sites_cartn_transform.mat_32 273s Target id: _atom_sites_cartn_transform.mat_12 273s Target id: _cell.orthogonal_matrix 273s Found explicit loop category alias: c for cell 273s Target id: _refln.f_meas_su 273s Target id: _atom_type_scat.cromer_mann_coeffs 273s Found explicit loop category alias: t for atom_type_scat 273s Target id: _exptl_crystal_face.hkl 273s Found explicit loop category alias: f for exptl_crystal_face 273s Target id: _refln.d_spacing 273s Target id: _space_group_symop.t 273s Target id: _refln.sin_theta_over_lambda 273s Found explicit loop category alias: r for refln 273s Target id: _atom_sites_cartn_transform.mat_22 273s Target id: _display_colour.rgb 273s Found explicit loop category alias: c for display_colour 273s Target id: _atom_site.site_symmetry_multiplicity 273s Found explicit loop category alias: a for atom_site 273s Target id: _atom_site_aniso.matrix_b 273s Found explicit loop category alias: a for atom_site_aniso 273s Target id: _atom_site.fract_xyz 273s Found explicit loop category alias: a for atom_site 273s Target id: _cell.reciprocal_orthogonal_matrix 273s Target id: _geom_bond.distance 273s Found explicit loop category alias: b for geom_bond 273s Found category used as item tag: subscribing 273s Set sub_subject to atom_site 273s Target id: _cell.reciprocal_vector_c 273s Found explicit loop category alias: c for cell 273s Target id: _refln.b_calc 273s Target id: _space_group_symop.seitz_matrix 273s Target id: _refln.a_meas 273s Target id: _atom_site_aniso.matrix_u 273s Found explicit loop category alias: a for atom_site_aniso 273s Target id: _atom_sites_fract_transform.vector 273s Found explicit loop category alias: t for atom_sites_fract_transform 273s Target id: _refine_diff.density_min 273s Target id: _atom_site_aniso.type_symbol 273s Target id: _atom_sites_cartn_transform.matrix 273s Target id: _diffrn_reflns.limit_min 273s Found explicit loop category alias: t for diffrn_reflns 273s Target id: _geom_hbond.distance_dh 273s Found explicit loop category alias: g for geom_hbond 273s Found category used as item tag: subscribing 273s Set sub_subject to atom_site 273s Found category used as item tag: subscribing 273s Set sub_subject to atom_site 273s Target id: geom_torsion 273s Syntax error at position 1410, line 145604 token =, value = 273s Surrounding text: .atom_site_label_1 = m1.label 273s .atom_site_label_2 *= m2.label 273s .atom_site_label_3 = m3.label 273s 273s Syntax error in method for geom_torsion; leaving as is 273s ("", 'SyntaxError()') 273s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 273s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 273s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 273s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 273s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 273s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 273s tok = call_errorfunc(self.errorfunc, errtoken, self) 273s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 273s r = errorfunc(token) 273s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 273s raise SyntaxError 273s None 273s Target id: _exptl_crystal.f_000 273s Target id: _geom_hbond.angle_dha 273s Found explicit loop category alias: a for geom_hbond 273s Found category used as item tag: subscribing 273s Set sub_subject to atom_site 273s Target id: _model_site.radius_bond 273s Found explicit loop category alias: m for model_site 273s Found category used as item tag: subscribing 273s Set sub_subject to atom_type 273s Target id: _reflns.limit_max 273s Found explicit loop category alias: t for reflns 273s Target id: _atom_site.tensor_beta 273s Found explicit loop category alias: a for atom_site 273s Target id: _cell.reciprocal_angle_beta 273s Found explicit loop category alias: c for cell 273s Target id: _refln.f_calc 273s Target id: _reflns.limit_min 273s Found explicit loop category alias: t for reflns 273s Target id: _exptl_crystal.density_diffrn 273s Target id: _refln.f_squared_meas 273s Target id: _atom_type_scat.hi_ang_fox_coeffs 273s Found explicit loop category alias: t for atom_type_scat 273s Target id: _geom_hbond.distance_da 273s Found explicit loop category alias: g for geom_hbond 273s Found category used as item tag: subscribing 273s Set sub_subject to atom_site 273s Found category used as item tag: subscribing 273s Set sub_subject to atom_site 273s Target id: model_site 273s Found category used as item tag: subscribing 273s Set sub_subject to atom_type 273s Found category used as item tag: subscribing 273s Set sub_subject to atom_type 273s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 273s atomlist = list() 273s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 273s print('names in cat = %s' % repr(__pyallitems)) 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('names in cat -> %s' % repr(__pycitems)) 273s if len(__pycitems)==0: 273s __pydummy = ciffile['_atom_site.label'] 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('After category creation, names in cat ->' + repr(__pycitems)) 273s 273s __loop_range1 = range(len(ciffile[__pycitems[0]])) 273s for __pi1 in __loop_range1: 273s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 273s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 273s 273s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 273s 273s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 273s 273s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 273s 273s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 273s 273s 273s molelist = list() 273s dmin = ciffile['_geom.bond_distance_min'] 273s m = 0 273s n = 0 273s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 273s if m1!=0: 273s continue 273s 273s m = drel_runtime.aug_add(m,1) 273s 273s n = drel_runtime.aug_add(n,1) 273s 273s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 273s 273s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 273s 273s while True: 273s connect = "no" 273s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 273s if m2!=m: 273s continue 273s 273s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 273s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 273s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 273s print('names in cat = %s' % repr(__pyallitems)) 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('names in cat -> %s' % repr(__pycitems)) 273s if len(__pycitems)==0: 273s __pydummy = ciffile['_space_group_symop.id'] 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('After category creation, names in cat ->' + repr(__pycitems)) 273s 273s __loop_range2 = range(len(ciffile[__pycitems[0]])) 273s for ns in __loop_range2: 273s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 273s bxyz,tran = Closest( axyz,a2,ciffile) 273s 273s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 273s 273s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 273s 273s if d>dmin and d %s' % repr(__pycitems)) 273s if len(__pycitems)==0: 273s __pydummy = ciffile['_model_site.label'] 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('After category creation, names in cat ->' + repr(__pycitems)) 273s 273s __loop_range1 = range(len(ciffile[__pycitems[0]])) 273s for i in __loop_range1: 273s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 273s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 273s print('names in cat = %s' % repr(__pyallitems)) 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('names in cat -> %s' % repr(__pycitems)) 273s if len(__pycitems)==0: 273s __pydummy = ciffile['_model_site.label'] 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('After category creation, names in cat ->' + repr(__pycitems)) 273s 273s __loop_range2 = range(len(ciffile[__pycitems[0]])) 273s for j in __loop_range2: 273s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 273s continue 273s 273s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 273s 273s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 273s continue 273s 273s 273s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 273s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 273s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 273s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 273s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 273s 273s 273s 273s 273s 273s 273s Target id: _space_group_symop.rt 273s Target id: _atom_type_scat.dispersion_imag 273s Found explicit loop category alias: q for atom_type_scat 273s Target id: _model_site.adp_matrix_beta 273s Found explicit loop category alias: m for model_site 273s Set sub_subject to atom_site 273s Set sub_subject to space_group_symop 273s Target id: _cell.vector_a 273s Target id: _cell.convert_uiso_to_uij 273s Found explicit loop category alias: c for cell 273s Target id: _refln.hkl 273s Found explicit loop category alias: r for refln 273s Target id: _refln.form_factor_table 273s Found explicit loop category alias: r for refln 273s Target id: _atom_type_scat.dispersion_real 273s Found explicit loop category alias: q for atom_type_scat 273s Target id: _refine_diff.density_rms 273s Target id: _cell.reciprocal_length_a 273s Target id: _atom_sites_cartn_transform.mat_13 273s Target id: _atom_type.number_in_cell 273s Found explicit loop category alias: t for atom_type 273s Target id: _atom_type.radius_contact 273s Target id: _atom_site.type_symbol 273s Target id: _refln.f_squared_calc 273s Target id: _cell.vector_b 273s Target id: _geom_angle.value 273s Found explicit loop category alias: a for geom_angle 273s Found category used as item tag: subscribing 273s Set sub_subject to atom_site 273s Target id: _diffrn_standard_refln.hkl 273s Found explicit loop category alias: d for diffrn_standard_refln 273s Target id: _cell.metric_tensor 273s Found explicit loop category alias: c for cell 273s Target id: _refln.f_meas 273s Target id: _refine_ls.r_factor_all 273s Target id: _model_site.adp_eigen_system 273s Target id: _refln.intensity_calc 273s Target id: _cell.reciprocal_angle_alpha 273s Found explicit loop category alias: c for cell 273s Target id: _atom_sites_cartn_transform.mat_23 273s Target id: _exptl_crystal.colour 273s Target id: atom_type 273s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 273s typelist = list() 273s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 273s print('names in cat = %s' % repr(__pyallitems)) 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('names in cat -> %s' % repr(__pycitems)) 273s if len(__pycitems)==0: 273s __pydummy = ciffile['_atom_site.label'] 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('After category creation, names in cat ->' + repr(__pycitems)) 273s 273s __loop_range1 = range(len(ciffile[__pycitems[0]])) 273s for __pi1 in __loop_range1: 273s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 273s if type not in typelist: 273s typelist = drel_runtime.aug_append(typelist,type) 273s 273s 273s 273s for type in copy(typelist): 273s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 273s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 273s 273s 274s 274s Target id: _diffrn_reflns.limit_max 274s Found explicit loop category alias: t for diffrn_reflns 274s Target id: _atom_sites_fract_transform.matrix 274s Found explicit loop category alias: a for atom_sites_fract_transform 274s Target id: _refln.b_meas 274s Target id: _space_group.crystal_system 274s 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 }'] 274s 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 }"] 274s 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 }'] 274s 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 }'] 274s 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 }"] 274s 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 }"] 274s 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 }"] 274s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 274s def Closest (v,w,ciffile): 274s d = numpy.subtract(v,w) 274s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 274s 274s Closest = list( [drel_runtime.drel_add(v,t),t]) 274s 274s 274s return Closest 274s 274s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 274s def AtomType (s,ciffile): 274s m = len( s) 274s n = 1 274s 274s if m>1 and s[1] not in '0123456789': 274s n = 2 274s 274s 274s if m>2 and s[2] in '+-': 274s n = 3 274s 274s 274s if m>3 and s[3] in '+-': 274s n = 4 274s 274s 274s AtomType = s[0:n] 274s 274s 274s return AtomType 274s 274s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 274s def SeitzFromJones (j,ciffile): 274s joneschrs = "123456xyz/,+- " 274s 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') 274s 274s axis = 0 274s 274s sign = 1 274s 274s inum = 0 274s 274s for i in range(0,numpy.subtract(len( j),1)+1,1): 274s c = j[i] 274s if c not in joneschrs: 274s print( 'illegal char in symmetry xyz') 274s 274s 274s if c==' ': 274s continue 274s 274s 274s if c==',': 274s axis = drel_runtime.aug_add(axis,1) 274s inum = 0 274s 274s sign = 1 274s 274s 274s elif c=='+': 274s sign = drel_runtime.drel_dot(+1,1) 274s 274s elif c=='-': 274s sign = drel_runtime.drel_dot(-1,1) 274s 274s elif c=='x': 274s s[axis,0] = sign 274s 274s elif c=='y': 274s s[axis,1] = sign 274s 274s elif c=='z': 274s s[axis,2] = sign 274s 274s else: 274s if inum==0: 274s m = int( c) 274s 274s if inum==1 and c!='/': 274s print( 'illegal num in symmetry xyz') 274s 274s 274s if inum==2: 274s n = int( c) 274s if n==5: 274s print( 'illegal translation in symmetry xyz') 274s 274s 274s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 274s 274s sign = 1 274s 274s 274s 274s inum = drel_runtime.aug_add(inum,1) 274s 274s 274s 274s 274s 274s SeitzFromJones = s 274s 274s 274s return SeitzFromJones 274s 274s Set sub_subject to space_group_symop 274s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 274s def SymEquiv (c,x,ciffile): 274s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 274s 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)) 274s 274s 274s return SymEquiv 274s 274s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 274s def Symop (n,t,ciffile): 274s d = drel_runtime.drel_add(t,5) 274s 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])) 274s 274s 274s return Symop 274s 274s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 274s def SymLat (s,ciffile): 274s if s[0]==' ': 274s v = StarList([5,5,5]) 274s 274s else: 274s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 274s 274s SymLat = numpy.subtract(v,5) 274s 274s 274s return SymLat 274s 274s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 274s def SymKey (s,ciffile): 274s if s=='.': 274s n = 1 274s 274s else: 274s n = int( s[0]) 274s 274s SymKey = n 274s 274s 274s return SymKey 274s 274s demo_dic0.1.1 is a DDLm dictionary 274s Import mode All applied to following frames 274s [] 274s Loopable cats:['diffrn_data_frame', 'diffrn_detector_axis', 'array_element_size', 'array_data', 'full_frame', 'diffrn_refln', 'diffrn_detector_element', 'simple_array_axis', 'goniometer_axis', 'diffrn_detector_monolithic_element', 'simple_data_axis', 'diffrn_detector', 'detector_axis', 'axis', 'diffrn_radiation', 'diffrn_scan', 'diffrn_scan_frame', 'array_structure_list_section', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_structure_list_axis', 'array_intensities', 'scan_array_data', 'diffrn_scan_frame_axis', 'array_structure', 'diffrn_scan_axis', 'diffrn_measurement_axis', 'diffrn_scan_simple', 'diffrn_scan_simple_frames', 'array_structure_list', 'diffrn_measurement', 'diffrn_scan_frame_monitor'] 274s Expansion list:{} 274s Expansion cat/obj values: {} 274s Keys for categories{'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_data': [['_array_data.binary_id']], 'full_frame': [['_full_frame.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'simple_array_axis': [['_detector_axis.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'detector_axis': [['_detector_axis.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']]} 274s Doing full dictionary initialisation 274s Target id: _diffrn_scan_simple.axis_id 274s Found explicit loop category alias: dss for diffrn_scan_simple 274s Target id: _diffrn_scan.number_of_detectors 274s Target id: _full_frame.frame_id 274s Target id: array_data 274s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 274s __pyallitems = {'_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range2 = range(len(ciffile[__pycitems[0]])) 274s for __pi2 in __loop_range2: 274s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 274s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 274s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 274s 274s 274s 274s 274s Target id: _axis.key 274s Target id: _diffrn_data_frame.key 274s Found explicit loop category alias: ddf for diffrn_data_frame 274s Target id: _diffrn_detector_monolithic_element.key 274s Target id: simple_array_axis 274s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 274s seen_sets = list() 274s seen_axes = list() 274s coupled_sets = list() 274s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range1 = range(len(ciffile[__pycitems[0]])) 274s for __pi1 in __loop_range1: 274s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 274s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 274s 274s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 274s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 274s 274s else: 274s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 274s 274s 274s 274s coupled_axes = list() 274s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range2 = range(len(ciffile[__pycitems[0]])) 274s for __pi2 in __loop_range2: 274s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 274s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 274s 274s 274s __pyallitems = {'_axis.id', '_axis.offset[1]', '_axis.type', '_axis.rotation', '_axis.rotation_axis', '_axis.equipment_component', '_axis.offset[2]', '_axis.vector[3]', '_axis.vector[1]', '_axis.vector_convention2', '_axis.system', '_axis.offset_convention2', '_axis.vector', '_axis.offset[3]', '_axis.offset', '_axis.vector[2]', '_axis.depends_on', '_axis.equipment', '_axis.key'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_axis.id'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range2 = range(len(ciffile[__pycitems[0]])) 274s for __pi2 in __loop_range2: 274s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 274s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 274s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 274s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 274s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 274s 274s 274s 274s 274s Target id: _axis.offset_convention2 274s Target id: _axis.offset 274s Target id: simple_data_axis 274s Set sub_subject to diffrn_scan 274s Set sub_subject to full_frame 274s Set sub_subject to diffrn_scan_simple 274s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 274s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_scan_array_data.scan_id'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range1 = range(len(ciffile[__pycitems[0]])) 274s for __pi1 in __loop_range1: 274s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 274s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 274s 274s frame_key = StarList([scan_id,one_frame_id]) 274s 274s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 274s 274s maxprec = 0 274s 274s __pyallitems = {'_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.index', '_array_structure_list.direction', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.id'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_array_structure_list.array_id'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range2 = range(len(ciffile[__pycitems[0]])) 274s for __pi2 in __loop_range2: 274s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 274s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 274s precedence = ciffile["_array_structure_list.precedence"][__pi2] 274s 274s maxprec = max( StarList([maxprec,precedence])) 274s 274s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range3 = range(len(ciffile[__pycitems[0]])) 274s for __pi3 in __loop_range3: 274s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 274s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 274s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 274s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 274s 274s 274s 274s 274s 274s 274s 274s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 274s __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')]}) 274s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 274s 274s 274s 274s 274s Target id: diffrn_scan_frame 274s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 274s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 274s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 274s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 274s 274s 274s 274s Target id: _simple_array_axis.offset_convention2 274s Found explicit loop category alias: saa for simple_array_axis 274s Target id: _array_structure_list.id 274s Target id: _axis.vector[2] 274s Target id: _simple_array_axis.vector_convention2 274s Found explicit loop category alias: saa for simple_array_axis 274s Target id: _axis.vector_convention2 274s Target id: scan_array_data 274s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 274s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range1 = range(len(ciffile[__pycitems[0]])) 274s for __pi1 in __loop_range1: 274s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 274s 274s 274s 274s Target id: _diffrn_data_frame.detector_element_key 274s Target id: _diffrn_scan_axis.key 274s Target id: _full_frame.scan_id 274s Target id: _full_frame.id 274s Target id: _diffrn_scan_simple_frames.id 274s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 274s Target id: _axis.vector 274s Target id: _diffrn_scan.number_of_scanned_axes 274s Found explicit loop category alias: ds for diffrn_scan 274s Target id: _scan_array_data.array_data 274s Found explicit loop category alias: sad for scan_array_data 274s Set sub_subject to diffrn_scan 274s Set sub_subject to diffrn_scan_frame 274s Set sub_subject to full_frame 274s Set sub_subject to array_data 274s Target id: _diffrn_detector_element.key 274s Target id: _array_structure_list_axis.id 274s Target id: diffrn_scan_simple_frames 274s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 274s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_scan_array_data.scan_id'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range1 = range(len(ciffile[__pycitems[0]])) 274s for __pi1 in __loop_range1: 274s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 274s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 274s __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)]]}) 274s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 274s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 274s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 274s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 274s __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))])]}) 274s 274s 274s 274s 274s Target id: _diffrn_scan_frame.key 274s Target id: _diffrn_detector.number_of_elements 274s Found explicit loop category alias: dd for diffrn_detector 274s Target id: _axis.vector[3] 274s Target id: _axis.vector[1] 274s Target id: _diffrn_scan.frame_id_start 274s Found explicit loop category alias: ds for diffrn_scan 274s All recursive calls will set allow_defaults to False 274s Recursion watch: call stack: ['_diffrn_data_frame.binary_id'] 274s Aliases for _diffrn_data_frame.binary_id: [] 274s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 274s Using _full_frame.id to populate _diffrn_data_frame.key 274s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 274s Source dataname set: {'array_id', 'detector_element_id', 'binary_id', 'frame_id', 'id', 'detector_element_key', 'scan_id'} 274s Target dataname set: {'array_id', 'array_section_id', 'detector_element_id', 'center_units', 'details', 'center_fast', 'binary_id', 'detector_id', 'scan_id', 'key', 'id', 'detector_element_key', 'center_slow'} 274s Projecting through following datanames from full_frame to diffrn_data_frame{'array_id', 'detector_element_id', 'binary_id', 'scan_id'} 274s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 274s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 274s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 274s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 274s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 274s Adding _diffrn_data_frame.key, found pre-existing names: [] 274s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 274s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 274s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 274s 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']} 274s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key'] 274s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 274s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 274s 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.array_id']} 274s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id'] 274s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 274s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 274s 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.array_id', '_diffrn_data_frame.detector_element_id']} 274s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.key', '_diffrn_data_frame.array_id'] 274s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 274s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 276s 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.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id']}. 276s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.key', '_diffrn_data_frame.array_id'] 276s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 276s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 276s 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.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id']} 276s Fixing item order for ['_diffrn_data_frame.key'] 276s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 276s Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5'] 276s CIF_CORE3.0.06 is a DDLm dictionary 276s Import mode All applied to following frames 276s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 276s TEMPL_ATTR1.4.08 is a DDLm dictionary 276s Import mode All applied to following frames 276s [] 276s Loopable cats:[] 276s Expansion list:{} 276s Expansion cat/obj values: {} 276s Keys for categories{} 276s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 276s COM_VAL1.4.05 is a DDLm dictionary 276s Import mode All applied to following frames 276s [] 276s Loopable cats:[] 276s Expansion list:{} 276s Expansion cat/obj values: {} 276s Keys for categories{} 276s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 276s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 276s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 276s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 277s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 277s Doing full dictionary initialisation 277s Target id: _model_site.fract_xyz 277s Found explicit loop category alias: m for model_site 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_site 277s Target id: _diffrn_orient_refln.hkl 277s Found explicit loop category alias: a for diffrn_orient_refln 277s Target id: geom_angle 277s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 277s dmin = ciffile['_geom.bond_distance_min'] 277s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 277s print('names in cat = %s' % repr(__pyallitems)) 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('names in cat -> %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_model_site.label'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range1 = range(len(ciffile[__pycitems[0]])) 277s for i in __loop_range1: 277s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 277s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 277s print('names in cat = %s' % repr(__pyallitems)) 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('names in cat -> %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_model_site.label'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range2 = range(len(ciffile[__pycitems[0]])) 277s for j in __loop_range2: 277s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 277s continue 277s 277s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 277s 277s d1 = numpy.linalg.norm( v1) 277s 277s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 277s continue 277s 277s 277s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 277s 277s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 277s print('names in cat = %s' % repr(__pyallitems)) 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('names in cat -> %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_model_site.label'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range3 = range(len(ciffile[__pycitems[0]])) 277s __loop_range3 = [a for a in __loop_range3 if a > j] 277s for k in __loop_range3: 277s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 277s continue 277s 277s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 277s 277s d2 = numpy.linalg.norm( v2) 277s 277s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 277s continue 277s 277s 277s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 277s 277s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 277s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 277s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 277s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 277s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 277s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 277s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 277s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 277s 277s 277s 277s 277s 277s 277s 277s 277s Target id: _refln.f_squared_meas_su 277s Target id: _diffrn_refln.hkl 277s Found explicit loop category alias: a for diffrn_refln 277s Target id: _space_group_symop.r 277s Target id: _cell.reciprocal_vector_b 277s Found explicit loop category alias: c for cell 277s Target id: _cell.convert_uij_to_betaij 277s Found explicit loop category alias: c for cell 277s Target id: _space_group.multiplicity 277s Target id: _geom_contact.distance 277s Found explicit loop category alias: c for geom_contact 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_site 277s Target id: _refine_ls.f_calc_precision 277s Target id: _atom_sites_cartn_transform.mat_33 277s Target id: _atom_sites_cartn_transform.vector 277s Target id: _atom_sites_cartn_transform.mat_11 277s Target id: _refine_diff.density_max 277s Target id: _cell.vector_c 277s Target id: geom_contact 277s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 277s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 277s print('names in cat = %s' % repr(__pyallitems)) 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('names in cat -> %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_model_site.label'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range1 = range(len(ciffile[__pycitems[0]])) 277s for __pi1 in __loop_range1: 277s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 277s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 277s 277s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 277s print('names in cat = %s' % repr(__pyallitems)) 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('names in cat -> %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_model_site.label'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range2 = range(len(ciffile[__pycitems[0]])) 277s for __pi2 in __loop_range2: 277s if ciffile["_model_site.symop"][__pi2]!='1_555': 277s continue 277s 277s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 277s 277s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 277s 277s label = ciffile["_model_site.label"][__pi2] 277s 277s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 277s print('names in cat = %s' % repr(__pyallitems)) 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('names in cat -> %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_space_group_symop.id'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range3 = range(len(ciffile[__pycitems[0]])) 277s for ns in __loop_range3: 277s 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]) 277s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 277s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 277s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 277s tran = list( StarList([i,j,k])) 277s bxyz = drel_runtime.drel_add(axyz,tran) 277s 277s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 277s 277s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 277s 277s if dradc: 277s continue 277s 277s 277s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 277s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 277s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 277s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 277s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 277s 277s 277s 277s 277s 277s 277s 277s 277s 277s 277s 277s 277s Target id: _cell.reciprocal_length_b 277s Target id: _atom_sites_cartn_transform.mat_31 277s Target id: _space_group_symop.id 277s Target id: _atom_sites_cartn_transform.mat_21 277s Target id: _diffrn_orient_matrix.ubij 277s Found explicit loop category alias: o for diffrn_orient_matrix 277s Target id: _cell.reciprocal_angle_gamma 277s Found explicit loop category alias: c for cell 277s Target id: _geom_hbond.distance_ha 277s Found explicit loop category alias: g for geom_hbond 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_site 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_site 277s Target id: _diffrn_reflns_transf_matrix.tij 277s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 277s Target id: _model_site.type_symbol 277s Target id: _refln.a_calc 277s Target id: _atom_site.cartn_xyz 277s Found explicit loop category alias: a for atom_site 277s Target id: _refln.f_complex 277s Found explicit loop category alias: r for refln 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_type_scat 277s Target id: _cell.volume 277s Found explicit loop category alias: c for cell 277s Target id: _atom_type.key 277s Target id: _reflns_shell.d_res_limits 277s Found explicit loop category alias: s for reflns_shell 277s Target id: _model_site.cartn_xyz 277s Found explicit loop category alias: m for model_site 277s Target id: _cell.reciprocal_length_c 277s Target id: _atom_type_scat.dispersion 277s Found explicit loop category alias: s for atom_type_scat 277s Target id: _cell.atomic_mass 277s Target id: _atom_sites_cartn_transform.mat_32 277s Target id: _atom_sites_cartn_transform.mat_12 277s Target id: _cell.orthogonal_matrix 277s Found explicit loop category alias: c for cell 277s Target id: _refln.f_meas_su 277s Target id: _atom_type_scat.cromer_mann_coeffs 277s Found explicit loop category alias: t for atom_type_scat 277s Target id: _exptl_crystal_face.hkl 277s Found explicit loop category alias: f for exptl_crystal_face 277s Target id: _refln.d_spacing 277s Target id: _space_group_symop.t 277s Target id: _refln.sin_theta_over_lambda 277s Found explicit loop category alias: r for refln 277s Target id: _atom_sites_cartn_transform.mat_22 277s Target id: _display_colour.rgb 277s Found explicit loop category alias: c for display_colour 277s Target id: _atom_site.site_symmetry_multiplicity 277s Found explicit loop category alias: a for atom_site 277s Target id: _atom_site_aniso.matrix_b 277s Found explicit loop category alias: a for atom_site_aniso 277s Target id: _atom_site.fract_xyz 277s Found explicit loop category alias: a for atom_site 277s Target id: _cell.reciprocal_orthogonal_matrix 277s Target id: _geom_bond.distance 277s Found explicit loop category alias: b for geom_bond 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_site 277s Target id: _cell.reciprocal_vector_c 277s Found explicit loop category alias: c for cell 277s Target id: _refln.b_calc 277s Target id: _space_group_symop.seitz_matrix 277s Target id: _refln.a_meas 277s Target id: _atom_site_aniso.matrix_u 277s Found explicit loop category alias: a for atom_site_aniso 277s Target id: _atom_sites_fract_transform.vector 277s Found explicit loop category alias: t for atom_sites_fract_transform 277s Target id: _refine_diff.density_min 277s Target id: _atom_site_aniso.type_symbol 277s Target id: _atom_sites_cartn_transform.matrix 277s Target id: _diffrn_reflns.limit_min 277s Found explicit loop category alias: t for diffrn_reflns 277s Target id: _geom_hbond.distance_dh 277s Found explicit loop category alias: g for geom_hbond 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_site 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_site 277s Target id: geom_torsion 277s Syntax error at position 1410, line 152325 token =, value = 277s Surrounding text: .atom_site_label_1 = m1.label 277s .atom_site_label_2 *= m2.label 277s .atom_site_label_3 = m3.label 277s 277s Syntax error in method for geom_torsion; leaving as is 277s ("", 'SyntaxError()') 277s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 277s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 277s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 277s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 277s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 277s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 277s tok = call_errorfunc(self.errorfunc, errtoken, self) 277s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 277s r = errorfunc(token) 277s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 277s raise SyntaxError 277s None 277s Target id: _exptl_crystal.f_000 277s Target id: _geom_hbond.angle_dha 277s Found explicit loop category alias: a for geom_hbond 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_site 277s Target id: _model_site.radius_bond 277s Found explicit loop category alias: m for model_site 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_type 277s Target id: _reflns.limit_max 277s Found explicit loop category alias: t for reflns 277s Target id: _atom_site.tensor_beta 277s Found explicit loop category alias: a for atom_site 277s Target id: _cell.reciprocal_angle_beta 277s Found explicit loop category alias: c for cell 277s Target id: _refln.f_calc 277s Target id: _reflns.limit_min 277s Found explicit loop category alias: t for reflns 277s Target id: _exptl_crystal.density_diffrn 277s Target id: _refln.f_squared_meas 277s Target id: _atom_type_scat.hi_ang_fox_coeffs 277s Found explicit loop category alias: t for atom_type_scat 277s Target id: _geom_hbond.distance_da 277s Found explicit loop category alias: g for geom_hbond 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_site 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_site 277s Target id: model_site 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_type 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_type 277s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 277s atomlist = list() 277s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 277s print('names in cat = %s' % repr(__pyallitems)) 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('names in cat -> %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_atom_site.label'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range1 = range(len(ciffile[__pycitems[0]])) 277s for __pi1 in __loop_range1: 277s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 277s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 277s 277s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 277s 277s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 277s 277s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 277s 277s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 277s 277s 277s molelist = list() 277s dmin = ciffile['_geom.bond_distance_min'] 277s m = 0 277s n = 0 277s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 277s if m1!=0: 277s continue 277s 277s m = drel_runtime.aug_add(m,1) 277s 277s n = drel_runtime.aug_add(n,1) 277s 277s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 277s 277s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 277s 277s while True: 277s connect = "no" 277s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 277s if m2!=m: 277s continue 277s 277s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 277s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 277s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 277s print('names in cat = %s' % repr(__pyallitems)) 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('names in cat -> %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_space_group_symop.id'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range2 = range(len(ciffile[__pycitems[0]])) 277s for ns in __loop_range2: 277s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 277s bxyz,tran = Closest( axyz,a2,ciffile) 277s 277s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 277s 277s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 277s 277s if d>dmin and d %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_model_site.label'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range1 = range(len(ciffile[__pycitems[0]])) 277s for i in __loop_range1: 277s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 277s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 277s print('names in cat = %s' % repr(__pyallitems)) 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('names in cat -> %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_model_site.label'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range2 = range(len(ciffile[__pycitems[0]])) 277s for j in __loop_range2: 277s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 277s continue 277s 277s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 277s 277s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 277s continue 277s 277s 277s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 277s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 277s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 277s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 277s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 277s 277s 277s 277s 277s 277s 277s Target id: _space_group_symop.rt 277s Target id: _atom_type_scat.dispersion_imag 277s Found explicit loop category alias: q for atom_type_scat 277s Target id: _model_site.adp_matrix_beta 277s Found explicit loop category alias: m for model_site 277s Set sub_subject to atom_site 277s Set sub_subject to space_group_symop 277s Target id: _cell.vector_a 277s Target id: _cell.convert_uiso_to_uij 277s Found explicit loop category alias: c for cell 277s Target id: _refln.hkl 277s Found explicit loop category alias: r for refln 277s Target id: _refln.form_factor_table 277s Found explicit loop category alias: r for refln 277s Target id: _atom_type_scat.dispersion_real 277s Found explicit loop category alias: q for atom_type_scat 277s Target id: _refine_diff.density_rms 277s Target id: _cell.reciprocal_length_a 277s Target id: _atom_sites_cartn_transform.mat_13 277s Target id: _atom_type.number_in_cell 277s Found explicit loop category alias: t for atom_type 277s Target id: _atom_type.radius_contact 277s Target id: _atom_site.type_symbol 277s Target id: _refln.f_squared_calc 277s Target id: _cell.vector_b 277s Target id: _geom_angle.value 277s Found explicit loop category alias: a for geom_angle 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_site 277s Target id: _diffrn_standard_refln.hkl 277s Found explicit loop category alias: d for diffrn_standard_refln 277s Target id: _cell.metric_tensor 277s Found explicit loop category alias: c for cell 277s Target id: _refln.f_meas 277s Target id: _refine_ls.r_factor_all 277s Target id: _model_site.adp_eigen_system 277s Target id: _refln.intensity_calc 277s Target id: _cell.reciprocal_angle_alpha 277s Found explicit loop category alias: c for cell 277s Target id: _atom_sites_cartn_transform.mat_23 277s Target id: _exptl_crystal.colour 277s Target id: atom_type 277s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 277s typelist = list() 277s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 277s print('names in cat = %s' % repr(__pyallitems)) 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('names in cat -> %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_atom_site.label'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range1 = range(len(ciffile[__pycitems[0]])) 277s for __pi1 in __loop_range1: 277s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 277s if type not in typelist: 277s typelist = drel_runtime.aug_append(typelist,type) 277s 277s 277s 277s for type in copy(typelist): 277s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 277s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 277s 277s 277s 277s Target id: _diffrn_reflns.limit_max 277s Found explicit loop category alias: t for diffrn_reflns 277s Target id: _atom_sites_fract_transform.matrix 277s Found explicit loop category alias: a for atom_sites_fract_transform 277s Target id: _refln.b_meas 277s Target id: _space_group.crystal_system 277s 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 }'] 277s 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 }"] 277s 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 }'] 277s 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 }'] 277s 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 }"] 277s 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 }"] 277s 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 }"] 277s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 277s def Closest (v,w,ciffile): 277s d = numpy.subtract(v,w) 277s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 277s 277s Closest = list( [drel_runtime.drel_add(v,t),t]) 277s 277s 277s return Closest 277s 277s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 277s def AtomType (s,ciffile): 277s m = len( s) 277s n = 1 277s 277s if m>1 and s[1] not in '0123456789': 277s n = 2 277s 277s 277s if m>2 and s[2] in '+-': 277s n = 3 277s 277s 277s if m>3 and s[3] in '+-': 277s n = 4 277s 277s 277s AtomType = s[0:n] 277s 277s 277s return AtomType 277s 277s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 277s def SeitzFromJones (j,ciffile): 277s joneschrs = "123456xyz/,+- " 277s 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') 277s 277s axis = 0 277s 277s sign = 1 277s 277s inum = 0 277s 277s for i in range(0,numpy.subtract(len( j),1)+1,1): 277s c = j[i] 277s if c not in joneschrs: 277s print( 'illegal char in symmetry xyz') 277s 277s 277s if c==' ': 277s continue 277s 277s 277s if c==',': 277s axis = drel_runtime.aug_add(axis,1) 277s inum = 0 277s 277s sign = 1 277s 277s 277s elif c=='+': 277s sign = drel_runtime.drel_dot(+1,1) 277s 277s elif c=='-': 277s sign = drel_runtime.drel_dot(-1,1) 277s 277s elif c=='x': 277s s[axis,0] = sign 277s 277s elif c=='y': 277s s[axis,1] = sign 277s 277s elif c=='z': 277s s[axis,2] = sign 277s 277s else: 277s if inum==0: 277s m = int( c) 277s 277s if inum==1 and c!='/': 277s print( 'illegal num in symmetry xyz') 277s 277s 277s if inum==2: 277s n = int( c) 277s if n==5: 277s print( 'illegal translation in symmetry xyz') 277s 277s 277s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 277s 277s sign = 1 277s 277s 277s 277s inum = drel_runtime.aug_add(inum,1) 277s 277s 277s 277s 277s 277s SeitzFromJones = s 277s 277s 277s return SeitzFromJones 277s 277s Set sub_subject to space_group_symop 277s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 277s def SymEquiv (c,x,ciffile): 277s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 277s 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)) 277s 277s 277s return SymEquiv 277s 277s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 277s def Symop (n,t,ciffile): 277s d = drel_runtime.drel_add(t,5) 277s 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])) 277s 277s 277s return Symop 277s 277s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 277s def SymLat (s,ciffile): 277s if s[0]==' ': 277s v = StarList([5,5,5]) 277s 277s else: 277s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 277s 277s SymLat = numpy.subtract(v,5) 277s 277s 277s return SymLat 277s 277s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 277s def SymKey (s,ciffile): 277s if s=='.': 277s n = 1 277s 277s else: 277s n = int( s[0]) 277s 277s SymKey = n 277s 277s 277s return SymKey 277s 277s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 277s _chemical_formula.weight: is_value False provide_value False value '132.07' 277s _cell.length_a: is_value False provide_value False value '11.520(12)' 277s _cell.length_b: is_value False provide_value False value '11.210(11)' 277s _cell.length_c: is_value False provide_value False value '4.920(5)' 277s _cell.angle_alpha: is_value False provide_value False value '90.00000' 277s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 277s _cell.angle_gamma: is_value False provide_value False value '90.00000' 277s _cell.volume: is_value False provide_value False value '635.3' 277s _cell.formula_units_z: is_value False provide_value False value '4' 277s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 277s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 277s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 278s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1']. 278s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 278s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 278s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 278s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 278s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 278s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 278s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 278s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 278s _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'] 278s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 278s _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)'] 278s _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)'] 278s _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)'] 278s _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)'] 278s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 278s _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'] 278s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 278s _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)'] 278s _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)'] 278s _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)'] 278s _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)'] 278s _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)'] 278s _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)'] 278s _model_site.adp_eigen_system: is_value False provide_value False value ['?', '?'] 278s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 278s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 278s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 278s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 278s 278s _chemical_formula.sum 'C7 H6 O3' 278s _chemical_formula.weight 132.07 278s _symmetry.cell_setting monoclinic 278s _symmetry.space_group_name_H_M P_1_21/a_1 278s _symmetry_space_group_name_Hall -p_2yab 278s loop_ 278s _symmetry_equiv.pos_as_xyz 278s '+x,+y,+z' 278s '1/2-x,1/2+y,-z' 278s '-x,-y,-z' 278s '1/2+x,1/2-y,+z' 278s _cell.length_a 11.520(12) 278s _cell.length_b 11.210(11) 278s _cell.length_c 4.920(5) 278s _cell.angle_alpha 90.00000 278s _cell.angle_beta 90.8331(5) 278s _cell.angle_gamma 90.00000 278s _cell.volume 635.3 278s _cell.formula_units_Z 4 278s _exptl_crystal.density_diffrn 1.444 278s _exptl_crystal.density_meas 1.234 278s _diffrn_radiation.type 'Cu K\a' 278s loop_ 278s _diffrn_radiation_wavelength.id 278s _diffrn_radiation_wavelength.value 278s lambda1 1.5418 278s loop_ 278s _atom_type.symbol 278s _atom_type.oxidation_number 278s _atom_type.atomic_mass 278s _atom_type.number_in_cell 278s O 0 15.999 12 278s C 0 12.011 28 278s H 0 1.008 24 278s loop_ 278s _atom_type_scat.symbol 278s _atom_type_scat.dispersion_real 278s _atom_type_scat.dispersion_imag 278s _atom_type_scat.source 278s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 278s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 278s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 278s loop_ 278s _atom_site.label 278s _atom_site.fract_x 278s _atom_site.fract_y 278s _atom_site.fract_z 278s _atom_site.U_iso_or_equiv 278s _atom_site.adp_type 278s _atom_site.occupancy 278s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 278s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 278s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 278s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 278s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 278s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 278s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 278s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 278s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 278s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 278s loop_ 278s _atom_site_aniso.label 278s _atom_site_aniso.U_11 278s _atom_site_aniso.U_22 278s _atom_site_aniso.U_33 278s _atom_site_aniso.U_12 278s _atom_site_aniso.U_13 278s _atom_site_aniso.U_23 278s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 278s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 278s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 278s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 278s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 278s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 278s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 278s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 278s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 278s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 278s loop_ 278s _model_site.id 278s _model_site.adp_eigen_system 278s [o1 1_555] ? 278s [o2 1_555] ? 278s loop_ 278s _refln.index_h 278s _refln.index_k 278s _refln.index_l 278s _refln.F_meas 278s _refln.F_calc_xtal 278s 0 0 3 26.557 23.993 278s 0 1 1 33.109 32.058 278s 1 1 1 9.008 6.604 278s CIF_CORE3.0.06 is a DDLm dictionary 278s Import mode All applied to following frames 279s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 279s TEMPL_ATTR1.4.08 is a DDLm dictionary 279s Import mode All applied to following frames 279s [] 279s Loopable cats:[] 279s Expansion list:{} 279s Expansion cat/obj values: {} 279s Keys for categories{} 279s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 279s COM_VAL1.4.05 is a DDLm dictionary 279s Import mode All applied to following frames 279s [] 279s Loopable cats:[] 279s Expansion list:{} 279s Expansion cat/obj values: {} 279s Keys for categories{} 279s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 279s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 279s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 279s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 279s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 279s Doing full dictionary initialisation 279s Target id: _model_site.fract_xyz 279s Found explicit loop category alias: m for model_site 279s Found category used as item tag: subscribing 279s Set sub_subject to atom_site 279s Target id: _diffrn_orient_refln.hkl 279s Found explicit loop category alias: a for diffrn_orient_refln 279s Target id: geom_angle 279s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 279s dmin = ciffile['_geom.bond_distance_min'] 279s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 279s print('names in cat = %s' % repr(__pyallitems)) 279s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 279s print('names in cat -> %s' % repr(__pycitems)) 279s if len(__pycitems)==0: 279s __pydummy = ciffile['_model_site.label'] 279s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 279s print('After category creation, names in cat ->' + repr(__pycitems)) 279s 279s __loop_range1 = range(len(ciffile[__pycitems[0]])) 279s for i in __loop_range1: 279s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 279s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 279s print('names in cat = %s' % repr(__pyallitems)) 279s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 279s print('names in cat -> %s' % repr(__pycitems)) 279s if len(__pycitems)==0: 279s __pydummy = ciffile['_model_site.label'] 279s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 279s print('After category creation, names in cat ->' + repr(__pycitems)) 279s 279s __loop_range2 = range(len(ciffile[__pycitems[0]])) 279s for j in __loop_range2: 279s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 279s continue 279s 279s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 279s 279s d1 = numpy.linalg.norm( v1) 279s 279s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 279s continue 279s 279s 279s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 279s 279s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 279s print('names in cat = %s' % repr(__pyallitems)) 279s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 279s print('names in cat -> %s' % repr(__pycitems)) 279s if len(__pycitems)==0: 279s __pydummy = ciffile['_model_site.label'] 279s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 279s print('After category creation, names in cat ->' + repr(__pycitems)) 279s 279s __loop_range3 = range(len(ciffile[__pycitems[0]])) 279s __loop_range3 = [a for a in __loop_range3 if a > j] 279s for k in __loop_range3: 279s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 279s continue 279s 279s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 279s 279s d2 = numpy.linalg.norm( v2) 279s 279s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 279s continue 279s 279s 279s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 279s 279s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 279s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 279s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 279s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 279s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 279s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 279s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 279s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 279s 279s 279s 279s 279s 279s 279s 279s 279s Target id: _refln.f_squared_meas_su 279s Target id: _diffrn_refln.hkl 279s Found explicit loop category alias: a for diffrn_refln 279s Target id: _space_group_symop.r 279s Target id: _cell.reciprocal_vector_b 279s Found explicit loop category alias: c for cell 279s Target id: _cell.convert_uij_to_betaij 279s Found explicit loop category alias: c for cell 279s Target id: _space_group.multiplicity 279s Target id: _geom_contact.distance 279s Found explicit loop category alias: c for geom_contact 279s Found category used as item tag: subscribing 279s Set sub_subject to atom_site 279s Target id: _refine_ls.f_calc_precision 279s Target id: _atom_sites_cartn_transform.mat_33 279s Target id: _atom_sites_cartn_transform.vector 279s Target id: _atom_sites_cartn_transform.mat_11 279s Target id: _refine_diff.density_max 279s Target id: _cell.vector_c 279s Target id: geom_contact 279s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 279s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 279s print('names in cat = %s' % repr(__pyallitems)) 279s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 279s print('names in cat -> %s' % repr(__pycitems)) 279s if len(__pycitems)==0: 279s __pydummy = ciffile['_model_site.label'] 279s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 279s print('After category creation, names in cat ->' + repr(__pycitems)) 279s 279s __loop_range1 = range(len(ciffile[__pycitems[0]])) 279s for __pi1 in __loop_range1: 279s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 279s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 279s 279s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 279s print('names in cat = %s' % repr(__pyallitems)) 279s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 279s print('names in cat -> %s' % repr(__pycitems)) 279s if len(__pycitems)==0: 279s __pydummy = ciffile['_model_site.label'] 279s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 279s print('After category creation, names in cat ->' + repr(__pycitems)) 279s 279s __loop_range2 = range(len(ciffile[__pycitems[0]])) 279s for __pi2 in __loop_range2: 279s if ciffile["_model_site.symop"][__pi2]!='1_555': 279s continue 279s 279s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 279s 279s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 279s 279s label = ciffile["_model_site.label"][__pi2] 279s 279s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 279s print('names in cat = %s' % repr(__pyallitems)) 279s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 279s print('names in cat -> %s' % repr(__pycitems)) 279s if len(__pycitems)==0: 279s __pydummy = ciffile['_space_group_symop.id'] 279s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 279s print('After category creation, names in cat ->' + repr(__pycitems)) 279s 279s __loop_range3 = range(len(ciffile[__pycitems[0]])) 279s for ns in __loop_range3: 279s 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]) 279s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 279s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 279s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 279s tran = list( StarList([i,j,k])) 279s bxyz = drel_runtime.drel_add(axyz,tran) 279s 279s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 279s 279s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 279s 279s if dradc: 279s continue 279s 279s 279s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 279s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 279s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 279s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 279s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 279s 279s 279s 279s 279s 279s 279s 279s 279s 279s 279s 279s 279s Target id: _cell.reciprocal_length_b 279s Target id: _atom_sites_cartn_transform.mat_31 279s Target id: _space_group_symop.id 279s Target id: _atom_sites_cartn_transform.mat_21 279s Target id: _diffrn_orient_matrix.ubij 279s Found explicit loop category alias: o for diffrn_orient_matrix 279s Target id: _cell.reciprocal_angle_gamma 279s Found explicit loop category alias: c for cell 279s Target id: _geom_hbond.distance_ha 279s Found explicit loop category alias: g for geom_hbond 279s Found category used as item tag: subscribing 279s Set sub_subject to atom_site 279s Found category used as item tag: subscribing 279s Set sub_subject to atom_site 279s Target id: _diffrn_reflns_transf_matrix.tij 279s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 279s Target id: _model_site.type_symbol 279s Target id: _refln.a_calc 279s Target id: _atom_site.cartn_xyz 279s Found explicit loop category alias: a for atom_site 279s Target id: _refln.f_complex 279s Found explicit loop category alias: r for refln 279s Found category used as item tag: subscribing 279s Set sub_subject to atom_type_scat 279s Target id: _cell.volume 279s Found explicit loop category alias: c for cell 279s Target id: _atom_type.key 279s Target id: _reflns_shell.d_res_limits 279s Found explicit loop category alias: s for reflns_shell 279s Target id: _model_site.cartn_xyz 279s Found explicit loop category alias: m for model_site 279s Target id: _cell.reciprocal_length_c 279s Target id: _atom_type_scat.dispersion 279s Found explicit loop category alias: s for atom_type_scat 279s Target id: _cell.atomic_mass 279s Target id: _atom_sites_cartn_transform.mat_32 279s Target id: _atom_sites_cartn_transform.mat_12 279s Target id: _cell.orthogonal_matrix 279s Found explicit loop category alias: c for cell 279s Target id: _refln.f_meas_su 279s Target id: _atom_type_scat.cromer_mann_coeffs 279s Found explicit loop category alias: t for atom_type_scat 279s Target id: _exptl_crystal_face.hkl 279s Found explicit loop category alias: f for exptl_crystal_face 279s Target id: _refln.d_spacing 279s Target id: _space_group_symop.t 279s Target id: _refln.sin_theta_over_lambda 279s Found explicit loop category alias: r for refln 279s Target id: _atom_sites_cartn_transform.mat_22 279s Target id: _display_colour.rgb 279s Found explicit loop category alias: c for display_colour 279s Target id: _atom_site.site_symmetry_multiplicity 279s Found explicit loop category alias: a for atom_site 279s Target id: _atom_site_aniso.matrix_b 279s Found explicit loop category alias: a for atom_site_aniso 279s Target id: _atom_site.fract_xyz 279s Found explicit loop category alias: a for atom_site 279s Target id: _cell.reciprocal_orthogonal_matrix 279s Target id: _geom_bond.distance 279s Found explicit loop category alias: b for geom_bond 279s Found category used as item tag: subscribing 279s Set sub_subject to atom_site 279s Target id: _cell.reciprocal_vector_c 279s Found explicit loop category alias: c for cell 279s Target id: _refln.b_calc 279s Target id: _space_group_symop.seitz_matrix 279s Target id: _refln.a_meas 279s Target id: _atom_site_aniso.matrix_u 279s Found explicit loop category alias: a for atom_site_aniso 279s Target id: _atom_sites_fract_transform.vector 279s Found explicit loop category alias: t for atom_sites_fract_transform 279s Target id: _refine_diff.density_min 279s Target id: _atom_site_aniso.type_symbol 279s Target id: _atom_sites_cartn_transform.matrix 279s Target id: _diffrn_reflns.limit_min 279s Found explicit loop category alias: t for diffrn_reflns 279s Target id: _geom_hbond.distance_dh 279s Found explicit loop category alias: g for geom_hbond 279s Found category used as item tag: subscribing 279s Set sub_subject to atom_site 279s Found category used as item tag: subscribing 279s Set sub_subject to atom_site 279s Target id: geom_torsion 279s Syntax error at position 1410, line 158379 token =, value = 279s Surrounding text: .atom_site_label_1 = m1.label 279s .atom_site_label_2 *= m2.label 279s .atom_site_label_3 = m3.label 279s 279s Syntax error in method for geom_torsion; leaving as is 279s ("", 'SyntaxError()') 279s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 279s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 279s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 279s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 279s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 279s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 279s tok = call_errorfunc(self.errorfunc, errtoken, self) 279s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 279s r = errorfunc(token) 279s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 279s raise SyntaxError 279s None 279s Target id: _exptl_crystal.f_000 279s Target id: _geom_hbond.angle_dha 279s Found explicit loop category alias: a for geom_hbond 279s Found category used as item tag: subscribing 279s Set sub_subject to atom_site 279s Target id: _model_site.radius_bond 279s Found explicit loop category alias: m for model_site 279s Found category used as item tag: subscribing 279s Set sub_subject to atom_type 279s Target id: _reflns.limit_max 279s Found explicit loop category alias: t for reflns 279s Target id: _atom_site.tensor_beta 279s Found explicit loop category alias: a for atom_site 279s Target id: _cell.reciprocal_angle_beta 279s Found explicit loop category alias: c for cell 279s Target id: _refln.f_calc 279s Target id: _reflns.limit_min 279s Found explicit loop category alias: t for reflns 279s Target id: _exptl_crystal.density_diffrn 279s Target id: _refln.f_squared_meas 279s Target id: _atom_type_scat.hi_ang_fox_coeffs 279s Found explicit loop category alias: t for atom_type_scat 279s Target id: _geom_hbond.distance_da 279s Found explicit loop category alias: g for geom_hbond 279s Found category used as item tag: subscribing 279s Set sub_subject to atom_site 279s Found category used as item tag: subscribing 279s Set sub_subject to atom_site 279s Target id: model_site 279s Found category used as item tag: subscribing 279s Set sub_subject to atom_type 279s Found category used as item tag: subscribing 279s Set sub_subject to atom_type 279s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 279s atomlist = list() 279s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 279s print('names in cat = %s' % repr(__pyallitems)) 279s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 279s print('names in cat -> %s' % repr(__pycitems)) 279s if len(__pycitems)==0: 279s __pydummy = ciffile['_atom_site.label'] 279s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 279s print('After category creation, names in cat ->' + repr(__pycitems)) 279s 279s __loop_range1 = range(len(ciffile[__pycitems[0]])) 279s for __pi1 in __loop_range1: 279s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 279s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 279s 279s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 279s 279s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 279s 279s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 279s 279s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 279s 279s 279s molelist = list() 279s dmin = ciffile['_geom.bond_distance_min'] 279s m = 0 279s n = 0 279s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 279s if m1!=0: 279s continue 279s 279s m = drel_runtime.aug_add(m,1) 279s 279s n = drel_runtime.aug_add(n,1) 279s 279s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 279s 279s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 279s 279s while True: 279s connect = "no" 279s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 279s if m2!=m: 279s continue 279s 279s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 279s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 279s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 279s print('names in cat = %s' % repr(__pyallitems)) 279s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 279s print('names in cat -> %s' % repr(__pycitems)) 279s if len(__pycitems)==0: 279s __pydummy = ciffile['_space_group_symop.id'] 279s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 279s print('After category creation, names in cat ->' + repr(__pycitems)) 279s 279s __loop_range2 = range(len(ciffile[__pycitems[0]])) 279s for ns in __loop_range2: 279s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 279s bxyz,tran = Closest( axyz,a2,ciffile) 279s 279s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 279s 279s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 279s 279s if d>dmin and d %s' % repr(__pycitems)) 279s if len(__pycitems)==0: 279s __pydummy = ciffile['_model_site.label'] 279s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 279s print('After category creation, names in cat ->' + repr(__pycitems)) 279s 279s __loop_range1 = range(len(ciffile[__pycitems[0]])) 279s for i in __loop_range1: 279s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 279s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 279s print('names in cat = %s' % repr(__pyallitems)) 279s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 279s print('names in cat -> %s' % repr(__pycitems)) 279s if len(__pycitems)==0: 279s __pydummy = ciffile['_model_site.label'] 279s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 279s print('After category creation, names in cat ->' + repr(__pycitems)) 279s 279s __loop_range2 = range(len(ciffile[__pycitems[0]])) 279s for j in __loop_range2: 279s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 279s continue 279s 279s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 279s 279s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 279s continue 279s 279s 279s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 279s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 279s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 279s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 279s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 279s 279s 279s 279s 279s 279s 279s Target id: _space_group_symop.rt 279s Target id: _atom_type_scat.dispersion_imag 279s Found explicit loop category alias: q for atom_type_scat 279s Target id: _model_site.adp_matrix_beta 279s Found explicit loop category alias: m for model_site 279s Set sub_subject to atom_site 279s Set sub_subject to space_group_symop 279s Target id: _cell.vector_a 279s Target id: _cell.convert_uiso_to_uij 279s Found explicit loop category alias: c for cell 279s Target id: _refln.hkl 279s Found explicit loop category alias: r for refln 279s Target id: _refln.form_factor_table 279s Found explicit loop category alias: r for refln 279s Target id: _atom_type_scat.dispersion_real 279s Found explicit loop category alias: q for atom_type_scat 279s Target id: _refine_diff.density_rms 279s Target id: _cell.reciprocal_length_a 279s Target id: _atom_sites_cartn_transform.mat_13 279s Target id: _atom_type.number_in_cell 279s Found explicit loop category alias: t for atom_type 279s Target id: _atom_type.radius_contact 279s Target id: _atom_site.type_symbol 279s Target id: _refln.f_squared_calc 279s Target id: _cell.vector_b 279s Target id: _geom_angle.value 279s Found explicit loop category alias: a for geom_angle 279s Found category used as item tag: subscribing 279s Set sub_subject to atom_site 279s Target id: _diffrn_standard_refln.hkl 279s Found explicit loop category alias: d for diffrn_standard_refln 279s Target id: _cell.metric_tensor 279s Found explicit loop category alias: c for cell 279s Target id: _refln.f_meas 279s Target id: _refine_ls.r_factor_all 279s Target id: _model_site.adp_eigen_system 279s Target id: _refln.intensity_calc 279s Target id: _cell.reciprocal_angle_alpha 279s Found explicit loop category alias: c for cell 279s Target id: _atom_sites_cartn_transform.mat_23 279s Target id: _exptl_crystal.colour 279s Target id: atom_type 279s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 279s typelist = list() 279s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 279s print('names in cat = %s' % repr(__pyallitems)) 279s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 279s print('names in cat -> %s' % repr(__pycitems)) 279s if len(__pycitems)==0: 279s __pydummy = ciffile['_atom_site.label'] 279s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 279s print('After category creation, names in cat ->' + repr(__pycitems)) 279s 279s __loop_range1 = range(len(ciffile[__pycitems[0]])) 279s for __pi1 in __loop_range1: 279s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 279s if type not in typelist: 279s typelist = drel_runtime.aug_append(typelist,type) 279s 279s 279s 279s for type in copy(typelist): 279s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 279s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 279s 279s 280s 280s Target id: _diffrn_reflns.limit_max 280s Found explicit loop category alias: t for diffrn_reflns 280s Target id: _atom_sites_fract_transform.matrix 280s Found explicit loop category alias: a for atom_sites_fract_transform 280s Target id: _refln.b_meas 280s Target id: _space_group.crystal_system 280s 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 }'] 280s 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 }"] 280s 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 }'] 280s 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 }'] 280s 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 }"] 280s 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 }"] 280s 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 }"] 280s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 280s def Closest (v,w,ciffile): 280s d = numpy.subtract(v,w) 280s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 280s 280s Closest = list( [drel_runtime.drel_add(v,t),t]) 280s 280s 280s return Closest 280s 280s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 280s def AtomType (s,ciffile): 280s m = len( s) 280s n = 1 280s 280s if m>1 and s[1] not in '0123456789': 280s n = 2 280s 280s 280s if m>2 and s[2] in '+-': 280s n = 3 280s 280s 280s if m>3 and s[3] in '+-': 280s n = 4 280s 280s 280s AtomType = s[0:n] 280s 280s 280s return AtomType 280s 280s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 280s def SeitzFromJones (j,ciffile): 280s joneschrs = "123456xyz/,+- " 280s 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') 280s 280s axis = 0 280s 280s sign = 1 280s 280s inum = 0 280s 280s for i in range(0,numpy.subtract(len( j),1)+1,1): 280s c = j[i] 280s if c not in joneschrs: 280s print( 'illegal char in symmetry xyz') 280s 280s 280s if c==' ': 280s continue 280s 280s 280s if c==',': 280s axis = drel_runtime.aug_add(axis,1) 280s inum = 0 280s 280s sign = 1 280s 280s 280s elif c=='+': 280s sign = drel_runtime.drel_dot(+1,1) 280s 280s elif c=='-': 280s sign = drel_runtime.drel_dot(-1,1) 280s 280s elif c=='x': 280s s[axis,0] = sign 280s 280s elif c=='y': 280s s[axis,1] = sign 280s 280s elif c=='z': 280s s[axis,2] = sign 280s 280s else: 280s if inum==0: 280s m = int( c) 280s 280s if inum==1 and c!='/': 280s print( 'illegal num in symmetry xyz') 280s 280s 280s if inum==2: 280s n = int( c) 280s if n==5: 280s print( 'illegal translation in symmetry xyz') 280s 280s 280s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 280s 280s sign = 1 280s 280s 280s 280s inum = drel_runtime.aug_add(inum,1) 280s 280s 280s 280s 280s 280s SeitzFromJones = s 280s 280s 280s return SeitzFromJones 280s 280s Set sub_subject to space_group_symop 280s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 280s def SymEquiv (c,x,ciffile): 280s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 280s 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)) 280s 280s 280s return SymEquiv 280s 280s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 280s def Symop (n,t,ciffile): 280s d = drel_runtime.drel_add(t,5) 280s 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])) 280s 280s 280s return Symop 280s 280s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 280s def SymLat (s,ciffile): 280s if s[0]==' ': 280s v = StarList([5,5,5]) 280s 280s else: 280s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 280s 280s SymLat = numpy.subtract(v,5) 280s 280s 280s return SymLat 280s 280s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 280s def SymKey (s,ciffile): 280s if s=='.': 280s n = 1 280s 280s else: 280s n = int( s[0]) 280s 280s SymKey = n 280s 280s 280s return SymKey 280s 280s demo_dic0.1.1 is a DDLm dictionary 280s Import mode All applied to following frames 280s [] 280s Loopable cats:['diffrn_data_frame', 'diffrn_detector_axis', 'array_element_size', 'array_data', 'full_frame', 'diffrn_refln', 'diffrn_detector_element', 'simple_array_axis', 'goniometer_axis', 'diffrn_detector_monolithic_element', 'simple_data_axis', 'diffrn_detector', 'detector_axis', 'axis', 'diffrn_radiation', 'diffrn_scan', 'diffrn_scan_frame', 'array_structure_list_section', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_structure_list_axis', 'array_intensities', 'scan_array_data', 'diffrn_scan_frame_axis', 'array_structure', 'diffrn_scan_axis', 'diffrn_measurement_axis', 'diffrn_scan_simple', 'diffrn_scan_simple_frames', 'array_structure_list', 'diffrn_measurement', 'diffrn_scan_frame_monitor'] 280s Expansion list:{} 280s Expansion cat/obj values: {} 280s Keys for categories{'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_data': [['_array_data.binary_id']], 'full_frame': [['_full_frame.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'simple_array_axis': [['_detector_axis.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'detector_axis': [['_detector_axis.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']]} 280s Doing full dictionary initialisation 280s Target id: _diffrn_scan_simple.axis_id 280s Found explicit loop category alias: dss for diffrn_scan_simple 280s Target id: _diffrn_scan.number_of_detectors 280s Target id: _full_frame.frame_id 280s Target id: array_data 280s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 280s __pyallitems = {'_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range2 = range(len(ciffile[__pycitems[0]])) 280s for __pi2 in __loop_range2: 280s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 280s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 280s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 280s 280s 280s 280s 280s Target id: _axis.key 280s Target id: _diffrn_data_frame.key 280s Found explicit loop category alias: ddf for diffrn_data_frame 280s Target id: _diffrn_detector_monolithic_element.key 280s Target id: simple_array_axis 280s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 280s seen_sets = list() 280s seen_axes = list() 280s coupled_sets = list() 280s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range1 = range(len(ciffile[__pycitems[0]])) 280s for __pi1 in __loop_range1: 280s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 280s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 280s 280s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 280s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 280s 280s else: 280s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 280s 280s 280s 280s coupled_axes = list() 280s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range2 = range(len(ciffile[__pycitems[0]])) 280s for __pi2 in __loop_range2: 280s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 280s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 280s 280s 280s __pyallitems = {'_axis.id', '_axis.offset[1]', '_axis.type', '_axis.rotation', '_axis.rotation_axis', '_axis.equipment_component', '_axis.offset[2]', '_axis.vector[3]', '_axis.vector[1]', '_axis.vector_convention2', '_axis.system', '_axis.offset_convention2', '_axis.vector', '_axis.offset[3]', '_axis.offset', '_axis.vector[2]', '_axis.depends_on', '_axis.equipment', '_axis.key'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_axis.id'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range2 = range(len(ciffile[__pycitems[0]])) 280s for __pi2 in __loop_range2: 280s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 280s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 280s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 280s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 280s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 280s 280s 280s 280s 280s Target id: _axis.offset_convention2 280s Target id: _axis.offset 280s Target id: simple_data_axis 280s Set sub_subject to diffrn_scan 280s Set sub_subject to full_frame 280s Set sub_subject to diffrn_scan_simple 280s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 280s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_scan_array_data.scan_id'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range1 = range(len(ciffile[__pycitems[0]])) 280s for __pi1 in __loop_range1: 280s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 280s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 280s 280s frame_key = StarList([scan_id,one_frame_id]) 280s 280s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 280s 280s maxprec = 0 280s 280s __pyallitems = {'_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.index', '_array_structure_list.direction', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.id'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_array_structure_list.array_id'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range2 = range(len(ciffile[__pycitems[0]])) 280s for __pi2 in __loop_range2: 280s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 280s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 280s precedence = ciffile["_array_structure_list.precedence"][__pi2] 280s 280s maxprec = max( StarList([maxprec,precedence])) 280s 280s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range3 = range(len(ciffile[__pycitems[0]])) 280s for __pi3 in __loop_range3: 280s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 280s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 280s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 280s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 280s 280s 280s 280s 280s 280s 280s 280s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 280s __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')]}) 280s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 280s 280s 280s 280s 280s Target id: diffrn_scan_frame 280s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 280s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 280s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 280s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 280s 280s 280s 280s Target id: _simple_array_axis.offset_convention2 280s Found explicit loop category alias: saa for simple_array_axis 280s Target id: _array_structure_list.id 280s Target id: _axis.vector[2] 280s Target id: _simple_array_axis.vector_convention2 280s Found explicit loop category alias: saa for simple_array_axis 280s Target id: _axis.vector_convention2 280s Target id: scan_array_data 280s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 280s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range1 = range(len(ciffile[__pycitems[0]])) 280s for __pi1 in __loop_range1: 280s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 280s 280s 280s 280s Target id: _diffrn_data_frame.detector_element_key 280s Target id: _diffrn_scan_axis.key 280s Target id: _full_frame.scan_id 280s Target id: _full_frame.id 280s Target id: _diffrn_scan_simple_frames.id 280s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 280s Target id: _axis.vector 280s Target id: _diffrn_scan.number_of_scanned_axes 280s Found explicit loop category alias: ds for diffrn_scan 280s Target id: _scan_array_data.array_data 280s Found explicit loop category alias: sad for scan_array_data 280s Set sub_subject to diffrn_scan 280s Set sub_subject to diffrn_scan_frame 280s Set sub_subject to full_frame 280s Set sub_subject to array_data 280s Target id: _diffrn_detector_element.key 280s Target id: _array_structure_list_axis.id 280s Target id: diffrn_scan_simple_frames 280s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 280s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_scan_array_data.scan_id'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range1 = range(len(ciffile[__pycitems[0]])) 280s for __pi1 in __loop_range1: 280s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 280s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 280s __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)]]}) 280s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 280s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 280s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 280s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 280s __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))])]}) 280s 280s 280s 280s 280s Target id: _diffrn_scan_frame.key 280s Target id: _diffrn_detector.number_of_elements 280s Found explicit loop category alias: dd for diffrn_detector 280s Target id: _axis.vector[3] 280s Target id: _axis.vector[1] 280s Target id: _diffrn_scan.frame_id_start 280s Found explicit loop category alias: ds for diffrn_scan 280s All recursive calls will set allow_defaults to False 280s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 280s Aliases for _diffrn_detector_monolithic_element.key: [] 280s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 280s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 280s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 280s Aliases for _diffrn_detector_monolithic.id: [] 280s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 280s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 280s Aliases for _diffrn_detector.number_of_elements: [] 280s Executing function for _diffrn_detector.number_of_elements: 280s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 280s Function passed variables 'adscq210-sn457' 280s names in cat = {'_diffrn_detector_element.detector_id', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_units'} 280s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 280s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 280s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 280s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.type', '_diffrn_detector.id', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_axes', '_diffrn_detector.diffrn_id'] 280s _diffrn_detector.type: is_value False provide_value False value ['ADSC QUANTUM210'] 280s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 280s Turning [1] into string 280s 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']} 280s Set _diffrn_detector.number_of_elements to derived value [1] 280s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 280s Source dataname set: {'number_of_axes', 'layer_thickness', 'gain_setting', 'make', 'number_of_elements', 'id', 'description', 'diffrn_id'} 280s Target dataname set: {'id'} 280s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 280s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 280s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 280s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 280s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 280s 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']} 280s Fixing item order for ['_diffrn_detector_monolithic.id'] 280s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 280s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 280s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 280s Aliases for _diffrn_detector_element.key: [] 280s Executing function for _diffrn_detector_element.key: 280s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 280s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 280s Function passed variables 'element1' 'adscq210-sn457' 280s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 280s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 280s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 280s 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']} 280s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 280s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 280s Source dataname set: {'reference_center_fast', 'detector_id', 'reference_center_slow', 'id', 'key', 'reference_center_units'} 280s Target dataname set: {'id', 'detector_id', 'key'} 280s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 280s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 280s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 280s Source dataname set: {'id'} 280s Target dataname set: {'id', 'detector_id', 'key'} 280s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 280s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 280s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 280s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 280s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 280s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 280s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 280s 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']} 280s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 280s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 280s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 280s 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']} 280s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 280s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 280s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 282s 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']} 282s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 282s **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']} 282s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 282s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 282s p,q = ['ADSCQ210-SN457'] 282s [['element1', 'adscq210-sn457']] 282s CIF_CORE3.0.06 is a DDLm dictionary 282s Import mode All applied to following frames 282s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 282s TEMPL_ATTR1.4.08 is a DDLm dictionary 282s Import mode All applied to following frames 282s [] 282s Loopable cats:[] 282s Expansion list:{} 282s Expansion cat/obj values: {} 282s Keys for categories{} 282s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 282s COM_VAL1.4.05 is a DDLm dictionary 282s Import mode All applied to following frames 282s [] 282s Loopable cats:[] 282s Expansion list:{} 282s Expansion cat/obj values: {} 282s Keys for categories{} 282s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 283s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 283s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 283s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 283s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 283s Doing full dictionary initialisation 283s Target id: _model_site.fract_xyz 283s Found explicit loop category alias: m for model_site 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 283s Target id: _diffrn_orient_refln.hkl 283s Found explicit loop category alias: a for diffrn_orient_refln 283s Target id: geom_angle 283s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 283s dmin = ciffile['_geom.bond_distance_min'] 283s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 283s print('names in cat = %s' % repr(__pyallitems)) 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('names in cat -> %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_model_site.label'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range1 = range(len(ciffile[__pycitems[0]])) 283s for i in __loop_range1: 283s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 283s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 283s print('names in cat = %s' % repr(__pyallitems)) 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('names in cat -> %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_model_site.label'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range2 = range(len(ciffile[__pycitems[0]])) 283s for j in __loop_range2: 283s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 283s continue 283s 283s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 283s 283s d1 = numpy.linalg.norm( v1) 283s 283s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 283s continue 283s 283s 283s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 283s 283s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 283s print('names in cat = %s' % repr(__pyallitems)) 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('names in cat -> %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_model_site.label'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range3 = range(len(ciffile[__pycitems[0]])) 283s __loop_range3 = [a for a in __loop_range3 if a > j] 283s for k in __loop_range3: 283s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 283s continue 283s 283s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 283s 283s d2 = numpy.linalg.norm( v2) 283s 283s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 283s continue 283s 283s 283s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 283s 283s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 283s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 283s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 283s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 283s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 283s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 283s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 283s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 283s 283s 283s 283s 283s 283s 283s 283s 283s Target id: _refln.f_squared_meas_su 283s Target id: _diffrn_refln.hkl 283s Found explicit loop category alias: a for diffrn_refln 283s Target id: _space_group_symop.r 283s Target id: _cell.reciprocal_vector_b 283s Found explicit loop category alias: c for cell 283s Target id: _cell.convert_uij_to_betaij 283s Found explicit loop category alias: c for cell 283s Target id: _space_group.multiplicity 283s Target id: _geom_contact.distance 283s Found explicit loop category alias: c for geom_contact 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 283s Target id: _refine_ls.f_calc_precision 283s Target id: _atom_sites_cartn_transform.mat_33 283s Target id: _atom_sites_cartn_transform.vector 283s Target id: _atom_sites_cartn_transform.mat_11 283s Target id: _refine_diff.density_max 283s Target id: _cell.vector_c 283s Target id: geom_contact 283s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 283s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 283s print('names in cat = %s' % repr(__pyallitems)) 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('names in cat -> %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_model_site.label'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range1 = range(len(ciffile[__pycitems[0]])) 283s for __pi1 in __loop_range1: 283s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 283s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 283s 283s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 283s print('names in cat = %s' % repr(__pyallitems)) 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('names in cat -> %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_model_site.label'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range2 = range(len(ciffile[__pycitems[0]])) 283s for __pi2 in __loop_range2: 283s if ciffile["_model_site.symop"][__pi2]!='1_555': 283s continue 283s 283s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 283s 283s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 283s 283s label = ciffile["_model_site.label"][__pi2] 283s 283s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 283s print('names in cat = %s' % repr(__pyallitems)) 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('names in cat -> %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_space_group_symop.id'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range3 = range(len(ciffile[__pycitems[0]])) 283s for ns in __loop_range3: 283s 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]) 283s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 283s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 283s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 283s tran = list( StarList([i,j,k])) 283s bxyz = drel_runtime.drel_add(axyz,tran) 283s 283s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 283s 283s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 283s 283s if dradc: 283s continue 283s 283s 283s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 283s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 283s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 283s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 283s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 283s 283s 283s 283s 283s 283s 283s 283s 283s 283s 283s 283s 283s Target id: _cell.reciprocal_length_b 283s Target id: _atom_sites_cartn_transform.mat_31 283s Target id: _space_group_symop.id 283s Target id: _atom_sites_cartn_transform.mat_21 283s Target id: _diffrn_orient_matrix.ubij 283s Found explicit loop category alias: o for diffrn_orient_matrix 283s Target id: _cell.reciprocal_angle_gamma 283s Found explicit loop category alias: c for cell 283s Target id: _geom_hbond.distance_ha 283s Found explicit loop category alias: g for geom_hbond 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 283s Target id: _diffrn_reflns_transf_matrix.tij 283s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 283s Target id: _model_site.type_symbol 283s Target id: _refln.a_calc 283s Target id: _atom_site.cartn_xyz 283s Found explicit loop category alias: a for atom_site 283s Target id: _refln.f_complex 283s Found explicit loop category alias: r for refln 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_type_scat 283s Target id: _cell.volume 283s Found explicit loop category alias: c for cell 283s Target id: _atom_type.key 283s Target id: _reflns_shell.d_res_limits 283s Found explicit loop category alias: s for reflns_shell 283s Target id: _model_site.cartn_xyz 283s Found explicit loop category alias: m for model_site 283s Target id: _cell.reciprocal_length_c 283s Target id: _atom_type_scat.dispersion 283s Found explicit loop category alias: s for atom_type_scat 283s Target id: _cell.atomic_mass 283s Target id: _atom_sites_cartn_transform.mat_32 283s Target id: _atom_sites_cartn_transform.mat_12 283s Target id: _cell.orthogonal_matrix 283s Found explicit loop category alias: c for cell 283s Target id: _refln.f_meas_su 283s Target id: _atom_type_scat.cromer_mann_coeffs 283s Found explicit loop category alias: t for atom_type_scat 283s Target id: _exptl_crystal_face.hkl 283s Found explicit loop category alias: f for exptl_crystal_face 283s Target id: _refln.d_spacing 283s Target id: _space_group_symop.t 283s Target id: _refln.sin_theta_over_lambda 283s Found explicit loop category alias: r for refln 283s Target id: _atom_sites_cartn_transform.mat_22 283s Target id: _display_colour.rgb 283s Found explicit loop category alias: c for display_colour 283s Target id: _atom_site.site_symmetry_multiplicity 283s Found explicit loop category alias: a for atom_site 283s Target id: _atom_site_aniso.matrix_b 283s Found explicit loop category alias: a for atom_site_aniso 283s Target id: _atom_site.fract_xyz 283s Found explicit loop category alias: a for atom_site 283s Target id: _cell.reciprocal_orthogonal_matrix 283s Target id: _geom_bond.distance 283s Found explicit loop category alias: b for geom_bond 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 283s Target id: _cell.reciprocal_vector_c 283s Found explicit loop category alias: c for cell 283s Target id: _refln.b_calc 283s Target id: _space_group_symop.seitz_matrix 283s Target id: _refln.a_meas 283s Target id: _atom_site_aniso.matrix_u 283s Found explicit loop category alias: a for atom_site_aniso 283s Target id: _atom_sites_fract_transform.vector 283s Found explicit loop category alias: t for atom_sites_fract_transform 283s Target id: _refine_diff.density_min 283s Target id: _atom_site_aniso.type_symbol 283s Target id: _atom_sites_cartn_transform.matrix 283s Target id: _diffrn_reflns.limit_min 283s Found explicit loop category alias: t for diffrn_reflns 283s Target id: _geom_hbond.distance_dh 283s Found explicit loop category alias: g for geom_hbond 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 283s Target id: geom_torsion 283s Syntax error at position 1410, line 165100 token =, value = 283s Surrounding text: .atom_site_label_1 = m1.label 283s .atom_site_label_2 *= m2.label 283s .atom_site_label_3 = m3.label 283s 283s Syntax error in method for geom_torsion; leaving as is 283s ("", 'SyntaxError()') 283s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 283s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 283s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 283s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 283s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 283s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 283s tok = call_errorfunc(self.errorfunc, errtoken, self) 283s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 283s r = errorfunc(token) 283s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 283s raise SyntaxError 283s None 283s Target id: _exptl_crystal.f_000 283s Target id: _geom_hbond.angle_dha 283s Found explicit loop category alias: a for geom_hbond 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 283s Target id: _model_site.radius_bond 283s Found explicit loop category alias: m for model_site 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_type 283s Target id: _reflns.limit_max 283s Found explicit loop category alias: t for reflns 283s Target id: _atom_site.tensor_beta 283s Found explicit loop category alias: a for atom_site 283s Target id: _cell.reciprocal_angle_beta 283s Found explicit loop category alias: c for cell 283s Target id: _refln.f_calc 283s Target id: _reflns.limit_min 283s Found explicit loop category alias: t for reflns 283s Target id: _exptl_crystal.density_diffrn 283s Target id: _refln.f_squared_meas 283s Target id: _atom_type_scat.hi_ang_fox_coeffs 283s Found explicit loop category alias: t for atom_type_scat 283s Target id: _geom_hbond.distance_da 283s Found explicit loop category alias: g for geom_hbond 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 283s Target id: model_site 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_type 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_type 283s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 283s atomlist = list() 283s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 283s print('names in cat = %s' % repr(__pyallitems)) 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('names in cat -> %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_atom_site.label'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range1 = range(len(ciffile[__pycitems[0]])) 283s for __pi1 in __loop_range1: 283s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 283s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 283s 283s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 283s 283s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 283s 283s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 283s 283s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 283s 283s 283s molelist = list() 283s dmin = ciffile['_geom.bond_distance_min'] 283s m = 0 283s n = 0 283s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 283s if m1!=0: 283s continue 283s 283s m = drel_runtime.aug_add(m,1) 283s 283s n = drel_runtime.aug_add(n,1) 283s 283s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 283s 283s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 283s 283s while True: 283s connect = "no" 283s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 283s if m2!=m: 283s continue 283s 283s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 283s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 283s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 283s print('names in cat = %s' % repr(__pyallitems)) 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('names in cat -> %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_space_group_symop.id'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range2 = range(len(ciffile[__pycitems[0]])) 283s for ns in __loop_range2: 283s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 283s bxyz,tran = Closest( axyz,a2,ciffile) 283s 283s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 283s 283s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 283s 283s if d>dmin and d %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_model_site.label'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range1 = range(len(ciffile[__pycitems[0]])) 283s for i in __loop_range1: 283s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 283s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 283s print('names in cat = %s' % repr(__pyallitems)) 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('names in cat -> %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_model_site.label'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range2 = range(len(ciffile[__pycitems[0]])) 283s for j in __loop_range2: 283s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 283s continue 283s 283s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 283s 283s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 283s continue 283s 283s 283s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 283s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 283s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 283s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 283s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 283s 283s 283s 283s 283s 283s 283s Target id: _space_group_symop.rt 283s Target id: _atom_type_scat.dispersion_imag 283s Found explicit loop category alias: q for atom_type_scat 283s Target id: _model_site.adp_matrix_beta 283s Found explicit loop category alias: m for model_site 283s Set sub_subject to atom_site 283s Set sub_subject to space_group_symop 283s Target id: _cell.vector_a 283s Target id: _cell.convert_uiso_to_uij 283s Found explicit loop category alias: c for cell 283s Target id: _refln.hkl 283s Found explicit loop category alias: r for refln 283s Target id: _refln.form_factor_table 283s Found explicit loop category alias: r for refln 283s Target id: _atom_type_scat.dispersion_real 283s Found explicit loop category alias: q for atom_type_scat 283s Target id: _refine_diff.density_rms 283s Target id: _cell.reciprocal_length_a 283s Target id: _atom_sites_cartn_transform.mat_13 283s Target id: _atom_type.number_in_cell 283s Found explicit loop category alias: t for atom_type 283s Target id: _atom_type.radius_contact 283s Target id: _atom_site.type_symbol 283s Target id: _refln.f_squared_calc 283s Target id: _cell.vector_b 283s Target id: _geom_angle.value 283s Found explicit loop category alias: a for geom_angle 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 283s Target id: _diffrn_standard_refln.hkl 283s Found explicit loop category alias: d for diffrn_standard_refln 283s Target id: _cell.metric_tensor 283s Found explicit loop category alias: c for cell 283s Target id: _refln.f_meas 283s Target id: _refine_ls.r_factor_all 283s Target id: _model_site.adp_eigen_system 283s Target id: _refln.intensity_calc 283s Target id: _cell.reciprocal_angle_alpha 283s Found explicit loop category alias: c for cell 283s Target id: _atom_sites_cartn_transform.mat_23 283s Target id: _exptl_crystal.colour 283s Target id: atom_type 283s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 283s typelist = list() 283s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 283s print('names in cat = %s' % repr(__pyallitems)) 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('names in cat -> %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_atom_site.label'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range1 = range(len(ciffile[__pycitems[0]])) 283s for __pi1 in __loop_range1: 283s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 283s if type not in typelist: 283s typelist = drel_runtime.aug_append(typelist,type) 283s 283s 283s 283s for type in copy(typelist): 283s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 283s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 283s 283s 284s . 284s Target id: _diffrn_reflns.limit_max 284s Found explicit loop category alias: t for diffrn_reflns 284s Target id: _atom_sites_fract_transform.matrix 284s Found explicit loop category alias: a for atom_sites_fract_transform 284s Target id: _refln.b_meas 284s Target id: _space_group.crystal_system 284s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 284s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 284s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 284s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 284s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 284s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 284s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 284s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 284s def Closest (v,w,ciffile): 284s d = numpy.subtract(v,w) 284s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 284s 284s Closest = list( [drel_runtime.drel_add(v,t),t]) 284s 284s 284s return Closest 284s 284s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 284s def AtomType (s,ciffile): 284s m = len( s) 284s n = 1 284s 284s if m>1 and s[1] not in '0123456789': 284s n = 2 284s 284s 284s if m>2 and s[2] in '+-': 284s n = 3 284s 284s 284s if m>3 and s[3] in '+-': 284s n = 4 284s 284s 284s AtomType = s[0:n] 284s 284s 284s return AtomType 284s 284s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 284s def SeitzFromJones (j,ciffile): 284s joneschrs = "123456xyz/,+- " 284s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 284s 284s axis = 0 284s 284s sign = 1 284s 284s inum = 0 284s 284s for i in range(0,numpy.subtract(len( j),1)+1,1): 284s c = j[i] 284s if c not in joneschrs: 284s print( 'illegal char in symmetry xyz') 284s 284s 284s if c==' ': 284s continue 284s 284s 284s if c==',': 284s axis = drel_runtime.aug_add(axis,1) 284s inum = 0 284s 284s sign = 1 284s 284s 284s elif c=='+': 284s sign = drel_runtime.drel_dot(+1,1) 284s 284s elif c=='-': 284s sign = drel_runtime.drel_dot(-1,1) 284s 284s elif c=='x': 284s s[axis,0] = sign 284s 284s elif c=='y': 284s s[axis,1] = sign 284s 284s elif c=='z': 284s s[axis,2] = sign 284s 284s else: 284s if inum==0: 284s m = int( c) 284s 284s if inum==1 and c!='/': 284s print( 'illegal num in symmetry xyz') 284s 284s 284s if inum==2: 284s n = int( c) 284s if n==5: 284s print( 'illegal translation in symmetry xyz') 284s 284s 284s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 284s 284s sign = 1 284s 284s 284s 284s inum = drel_runtime.aug_add(inum,1) 284s 284s 284s 284s 284s 284s SeitzFromJones = s 284s 284s 284s return SeitzFromJones 284s 284s Set sub_subject to space_group_symop 284s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 284s def SymEquiv (c,x,ciffile): 284s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 284s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 284s 284s 284s return SymEquiv 284s 284s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 284s def Symop (n,t,ciffile): 284s d = drel_runtime.drel_add(t,5) 284s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 284s 284s 284s return Symop 284s 284s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 284s def SymLat (s,ciffile): 284s if s[0]==' ': 284s v = StarList([5,5,5]) 284s 284s else: 284s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 284s 284s SymLat = numpy.subtract(v,5) 284s 284s 284s return SymLat 284s 284s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 284s def SymKey (s,ciffile): 284s if s=='.': 284s n = 1 284s 284s else: 284s n = int( s[0]) 284s 284s SymKey = n 284s 284s 284s return SymKey 284s 284s CIF_CORE3.0.06 is a DDLm dictionary 284s Import mode All applied to following frames 285s ['_atom_type_scat.cromer_mann_b3', '_reflns.limit_h_max', '_atom_site_aniso.b_33_su', '_atom_site.cartn_y', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_4', '_cell.length_a', '_diffrn_orient_matrix.ub_32', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns.limit_h_max', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.21', '_atom_site.fract_z_su', '_atom_sites_cartn_transform.mat_33', '_atom_sites_fract_transform.vec_1', '_cell.angle_alpha', '_diffrn_standard_refln.index_k', '_exptl_crystal_appearance.hue', '_cell.angle_beta', '_diffrn_refln.angle_psi', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_23', '_atom_type_scat.cromer_mann_b4', '_diffrn_refln.counts_bg_1', '_diffrn_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_sites_fract_transform.mat_21', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_atom_site.cartn_x_su', '_atom_type_scat.dispersion_real_mo', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_psi', '_atom_sites_cartn_transform.mat_21', '_atom_site_aniso.b_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_theta', '_atom_site.fract_x_su', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_13_su', '_cell.length_c_su', '_atom_sites_fract_transform.mat_11', '_cell.length_a_su', '_geom_bond.site_symmetry_1', '_refln.index_h', '_exptl_crystal_face.index_h', '_geom_torsion.atom_site_label_1', '_atom_site.fract_z', '_atom_sites_cartn_transform.vec_1', '_atom_site_aniso.u_13', '_atom_site_aniso.b_23_su', '_cell.length_b_su', '_refln.index_k', '_geom_contact.site_symmetry_2', '_cell_measurement_refln.index_k', '_atom_site.label_component_2', '_display_colour.red', '_diffrn_orient_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_refln.counts_bg_2', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_11', '_atom_type_scat.cromer_mann_b1', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.mat_32', '_atom_sites_cartn_transform.mat_12', '_refln.index_l', '_atom_type.display_colour', '_reflns.limit_l_max', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_12', '_geom_hbond.site_symmetry_a', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_11_su', '_atom_site.fract_y', '_atom_site_aniso.b_22_su', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_1', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_psi', '_atom_site.label', '_cell.angle_gamma_su', '_atom_sites_cartn_transform.mat_22', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_22', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_4', '_atom_type_scat.cromer_mann_a3', '_atom_site.label_component_6', '_diffrn_orient_matrix.ub_33', '_geom_contact.atom_site_label_1', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_22', '_atom_site.cartn_z', '_geom_torsion.site_symmetry_1', '_geom_bond.atom_site_label_1', '_space_group.name_h-m_ref', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_12_su', '_atom_type.electron_count', '_atom_sites_fract_transform.mat_31', '_reflns.limit_l_min', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a1', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_22_su', '_atom_site.cartn_y_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.counts_total', '_atom_sites_fract_transform.vec_2', '_diffrn_reflns.limit_k_min', '_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.counts_net', '_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.32', '_diffrn_orient_refln.angle_chi', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_l', '_geom_hbond.atom_site_label_a', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_33', '_diffrn_refln.angle_kappa', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.12', '_geom_angle.site_symmetry_3', '_geom_torsion.atom_site_label_3', '_atom_type_scat.dispersion_imag_mo', '_exptl_crystal_face.index_l', '_atom_site.fract_y_su', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.u_22', '_diffrn_refln.index_h', '_atom_site_aniso.u_23', '_geom_hbond.atom_site_label_h', '_display_colour.blue', '_atom_site_aniso.u_11', '_exptl_crystal_face.index_k', '_diffrn_source.target', '_cell.length_c', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_atom_site.cartn_x', '_diffrn_refln.angle_omega', '_geom_bond.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_2', '_geom_angle.atom_site_label_3', '_reflns.limit_k_max', '_model_site.symop', '_display_colour.hue', '_geom_hbond.site_symmetry_d', '_model_site.display_colour', '_diffrn_refln.angle_phi', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.mat_23', '_diffrn_reflns_transf_matrix.13', '_display_colour.green', '_atom_site_aniso.u_33_su', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_geom_torsion.site_symmetry_3', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_standard_refln.index_h', '_atom_site.label_component_4', '_atom_type_scat.dispersion_imag_cu', '_cell.angle_beta_su', '_atom_site.fract_x', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.b_23', '_diffrn_standard_refln.index_l', '_geom_angle.atom_site_label_1', '_atom_site_aniso.b_13', '_atom_site_aniso.u_13_su', '_atom_site.label_component_5', '_atom_type_scat.cromer_mann_c'] 285s TEMPL_ATTR1.4.08 is a DDLm dictionary 285s Import mode All applied to following frames 285s [] 285s Loopable cats:[] 285s Expansion list:{} 285s Expansion cat/obj values: {} 285s Keys for categories{} 285s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_attr.cif to cached dictionaries 285s COM_VAL1.4.05 is a DDLm dictionary 285s Import mode All applied to following frames 285s [] 285s Loopable cats:[] 285s Expansion list:{} 285s Expansion cat/obj values: {} 285s Keys for categories{} 285s Added file:///tmp/autopkgtest.p0AMM6/build.wCd/src/dictionaries/templ_enum.cif to cached dictionaries 285s Loopable cats:['atom_type_scat', 'geom_angle', 'atom_site_aniso', 'diffrn_refln', 'space_group_symop', 'valence_param', 'refine_ls_class', 'geom_contact', 'diffrn_radiation_wavelength', 'citation_editor', 'chemical_conn_bond', 'space_group_generator', 'diffrn_orient_refln', 'journal_index', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_hbond', 'reflns_scale', 'audit_link', 'publ_manuscript_incl_extra', 'exptl_crystal_face', 'audit_author', 'publ_body', 'geom_torsion', 'citation', 'diffrn_attenuator', 'valence_ref', 'publ_contact_author', 'model_site', 'chemical_conn_atom', 'audit_contact_author', 'geom_bond', 'reflns_class', 'diffrn_reflns_class', 'atom_site', 'display_colour', 'publ_author', 'refln', 'citation_author', 'diffrn_standard_refln', 'reflns_shell', 'atom_type', 'diffrn_scale_group'] 285s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 285s Expansion cat/obj values: {('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('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', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c']} 285s Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], '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']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'reflns_scale': [['_reflns_scale.group_code']], 'audit_link': [['_audit_link.block_code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_author': [['_audit_author.name']], 'publ_body': [['_publ_body.label']], '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']], 'citation': [['_citation.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'valence_ref': [['_valence_ref.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_scale_group': [['_diffrn_scale_group.code']]} 285s Doing full dictionary initialisation 285s Target id: _model_site.fract_xyz 285s Found explicit loop category alias: m for model_site 285s Found category used as item tag: subscribing 285s Set sub_subject to atom_site 285s Target id: _diffrn_orient_refln.hkl 285s Found explicit loop category alias: a for diffrn_orient_refln 285s Target id: geom_angle 285s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 285s dmin = ciffile['_geom.bond_distance_min'] 285s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_model_site.label'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range1 = range(len(ciffile[__pycitems[0]])) 285s for i in __loop_range1: 285s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 285s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_model_site.label'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range2 = range(len(ciffile[__pycitems[0]])) 285s for j in __loop_range2: 285s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 285s continue 285s 285s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 285s 285s d1 = numpy.linalg.norm( v1) 285s 285s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 285s continue 285s 285s 285s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 285s 285s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_model_site.label'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range3 = range(len(ciffile[__pycitems[0]])) 285s __loop_range3 = [a for a in __loop_range3 if a > j] 285s for k in __loop_range3: 285s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 285s continue 285s 285s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 285s 285s d2 = numpy.linalg.norm( v2) 285s 285s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 285s continue 285s 285s 285s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 285s 285s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 285s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 285s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 285s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 285s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 285s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 285s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 285s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 285s 285s 285s 285s 285s 285s 285s 285s 285s Target id: _refln.f_squared_meas_su 285s Target id: _diffrn_refln.hkl 285s Found explicit loop category alias: a for diffrn_refln 285s Target id: _space_group_symop.r 285s Target id: _cell.reciprocal_vector_b 285s Found explicit loop category alias: c for cell 285s Target id: _cell.convert_uij_to_betaij 285s Found explicit loop category alias: c for cell 285s Target id: _space_group.multiplicity 285s Target id: _geom_contact.distance 285s Found explicit loop category alias: c for geom_contact 285s Found category used as item tag: subscribing 285s Set sub_subject to atom_site 285s Target id: _refine_ls.f_calc_precision 285s Target id: _atom_sites_cartn_transform.mat_33 285s Target id: _atom_sites_cartn_transform.vector 285s Target id: _atom_sites_cartn_transform.mat_11 285s Target id: _refine_diff.density_max 285s Target id: _cell.vector_c 285s Target id: geom_contact 285s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 285s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_model_site.label'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range1 = range(len(ciffile[__pycitems[0]])) 285s for __pi1 in __loop_range1: 285s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 285s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 285s 285s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_model_site.label'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range2 = range(len(ciffile[__pycitems[0]])) 285s for __pi2 in __loop_range2: 285s if ciffile["_model_site.symop"][__pi2]!='1_555': 285s continue 285s 285s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 285s 285s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 285s 285s label = ciffile["_model_site.label"][__pi2] 285s 285s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_space_group_symop.id'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range3 = range(len(ciffile[__pycitems[0]])) 285s for ns in __loop_range3: 285s 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]) 285s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 285s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 285s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 285s tran = list( StarList([i,j,k])) 285s bxyz = drel_runtime.drel_add(axyz,tran) 285s 285s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 285s 285s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 285s 285s if dradc: 285s continue 285s 285s 285s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 285s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 285s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 285s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 285s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 285s 285s 285s 285s 285s 285s 285s 285s 285s 285s 285s 285s 285s Target id: _cell.reciprocal_length_b 285s Target id: _atom_sites_cartn_transform.mat_31 285s Target id: _space_group_symop.id 285s Target id: _atom_sites_cartn_transform.mat_21 285s Target id: _diffrn_orient_matrix.ubij 285s Found explicit loop category alias: o for diffrn_orient_matrix 285s Target id: _cell.reciprocal_angle_gamma 285s Found explicit loop category alias: c for cell 285s Target id: _geom_hbond.distance_ha 285s Found explicit loop category alias: g for geom_hbond 285s Found category used as item tag: subscribing 285s Set sub_subject to atom_site 285s Found category used as item tag: subscribing 285s Set sub_subject to atom_site 285s Target id: _diffrn_reflns_transf_matrix.tij 285s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 285s Target id: _model_site.type_symbol 285s Target id: _refln.a_calc 285s Target id: _atom_site.cartn_xyz 285s Found explicit loop category alias: a for atom_site 285s Target id: _refln.f_complex 285s Found explicit loop category alias: r for refln 285s Found category used as item tag: subscribing 285s Set sub_subject to atom_type_scat 285s Target id: _cell.volume 285s Found explicit loop category alias: c for cell 285s Target id: _atom_type.key 285s Target id: _reflns_shell.d_res_limits 285s Found explicit loop category alias: s for reflns_shell 285s Target id: _model_site.cartn_xyz 285s Found explicit loop category alias: m for model_site 285s Target id: _cell.reciprocal_length_c 285s Target id: _atom_type_scat.dispersion 285s Found explicit loop category alias: s for atom_type_scat 285s Target id: _cell.atomic_mass 285s Target id: _atom_sites_cartn_transform.mat_32 285s Target id: _atom_sites_cartn_transform.mat_12 285s Target id: _cell.orthogonal_matrix 285s Found explicit loop category alias: c for cell 285s Target id: _refln.f_meas_su 285s Target id: _atom_type_scat.cromer_mann_coeffs 285s Found explicit loop category alias: t for atom_type_scat 285s Target id: _exptl_crystal_face.hkl 285s Found explicit loop category alias: f for exptl_crystal_face 285s Target id: _refln.d_spacing 285s Target id: _space_group_symop.t 285s Target id: _refln.sin_theta_over_lambda 285s Found explicit loop category alias: r for refln 285s Target id: _atom_sites_cartn_transform.mat_22 285s Target id: _display_colour.rgb 285s Found explicit loop category alias: c for display_colour 285s Target id: _atom_site.site_symmetry_multiplicity 285s Found explicit loop category alias: a for atom_site 285s Target id: _atom_site_aniso.matrix_b 285s Found explicit loop category alias: a for atom_site_aniso 285s Target id: _atom_site.fract_xyz 285s Found explicit loop category alias: a for atom_site 285s Target id: _cell.reciprocal_orthogonal_matrix 285s Target id: _geom_bond.distance 285s Found explicit loop category alias: b for geom_bond 285s Found category used as item tag: subscribing 285s Set sub_subject to atom_site 285s Target id: _cell.reciprocal_vector_c 285s Found explicit loop category alias: c for cell 285s Target id: _refln.b_calc 285s Target id: _space_group_symop.seitz_matrix 285s Target id: _refln.a_meas 285s Target id: _atom_site_aniso.matrix_u 285s Found explicit loop category alias: a for atom_site_aniso 285s Target id: _atom_sites_fract_transform.vector 285s Found explicit loop category alias: t for atom_sites_fract_transform 285s Target id: _refine_diff.density_min 285s Target id: _atom_site_aniso.type_symbol 285s Target id: _atom_sites_cartn_transform.matrix 285s Target id: _diffrn_reflns.limit_min 285s Found explicit loop category alias: t for diffrn_reflns 285s Target id: _geom_hbond.distance_dh 285s Found explicit loop category alias: g for geom_hbond 285s Found category used as item tag: subscribing 285s Set sub_subject to atom_site 285s Found category used as item tag: subscribing 285s Set sub_subject to atom_site 285s Target id: geom_torsion 285s Syntax error at position 1410, line 171154 token =, value = 285s Surrounding text: .atom_site_label_1 = m1.label 285s .atom_site_label_2 *= m2.label 285s .atom_site_label_3 = m3.label 285s 285s Syntax error in method for geom_torsion; leaving as is 285s ("", 'SyntaxError()') 285s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 285s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 285s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 285s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 285s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 285s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 285s tok = call_errorfunc(self.errorfunc, errtoken, self) 285s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 285s r = errorfunc(token) 285s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 285s raise SyntaxError 285s None 285s Target id: _exptl_crystal.f_000 285s Target id: _geom_hbond.angle_dha 285s Found explicit loop category alias: a for geom_hbond 285s Found category used as item tag: subscribing 285s Set sub_subject to atom_site 285s Target id: _model_site.radius_bond 285s Found explicit loop category alias: m for model_site 285s Found category used as item tag: subscribing 285s Set sub_subject to atom_type 285s Target id: _reflns.limit_max 285s Found explicit loop category alias: t for reflns 285s Target id: _atom_site.tensor_beta 285s Found explicit loop category alias: a for atom_site 285s Target id: _cell.reciprocal_angle_beta 285s Found explicit loop category alias: c for cell 285s Target id: _refln.f_calc 285s Target id: _reflns.limit_min 285s Found explicit loop category alias: t for reflns 285s Target id: _exptl_crystal.density_diffrn 285s Target id: _refln.f_squared_meas 285s Target id: _atom_type_scat.hi_ang_fox_coeffs 285s Found explicit loop category alias: t for atom_type_scat 285s Target id: _geom_hbond.distance_da 285s Found explicit loop category alias: g for geom_hbond 285s Found category used as item tag: subscribing 285s Set sub_subject to atom_site 285s Found category used as item tag: subscribing 285s Set sub_subject to atom_site 285s Target id: model_site 285s Found category used as item tag: subscribing 285s Set sub_subject to atom_type 285s Found category used as item tag: subscribing 285s Set sub_subject to atom_type 285s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 285s atomlist = list() 285s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_atom_site.label'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range1 = range(len(ciffile[__pycitems[0]])) 285s for __pi1 in __loop_range1: 285s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 285s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 285s 285s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 285s 285s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 285s 285s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 285s 285s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 285s 285s 285s molelist = list() 285s dmin = ciffile['_geom.bond_distance_min'] 285s m = 0 285s n = 0 285s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 285s if m1!=0: 285s continue 285s 285s m = drel_runtime.aug_add(m,1) 285s 285s n = drel_runtime.aug_add(n,1) 285s 285s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 285s 285s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 285s 285s while True: 285s connect = "no" 285s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 285s if m2!=m: 285s continue 285s 285s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 285s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 285s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_space_group_symop.id'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range2 = range(len(ciffile[__pycitems[0]])) 285s for ns in __loop_range2: 285s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 285s bxyz,tran = Closest( axyz,a2,ciffile) 285s 285s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 285s 285s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 285s 285s if d>dmin and d %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_model_site.label'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range1 = range(len(ciffile[__pycitems[0]])) 285s for i in __loop_range1: 285s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 285s __pyallitems = {'_model_site.label', '_model_site.mole_index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_contact', '_model_site.index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.Cartn_xyz'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_model_site.label'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range2 = range(len(ciffile[__pycitems[0]])) 285s for j in __loop_range2: 285s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 285s continue 285s 285s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 285s 285s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 285s continue 285s 285s 285s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 285s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 285s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 285s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 285s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 285s 285s 285s 285s 285s 285s 285s Target id: _space_group_symop.rt 285s Target id: _atom_type_scat.dispersion_imag 285s Found explicit loop category alias: q for atom_type_scat 285s Target id: _model_site.adp_matrix_beta 285s Found explicit loop category alias: m for model_site 285s Set sub_subject to atom_site 285s Set sub_subject to space_group_symop 285s Target id: _cell.vector_a 285s Target id: _cell.convert_uiso_to_uij 285s Found explicit loop category alias: c for cell 285s Target id: _refln.hkl 285s Found explicit loop category alias: r for refln 285s Target id: _refln.form_factor_table 285s Found explicit loop category alias: r for refln 285s Target id: _atom_type_scat.dispersion_real 285s Found explicit loop category alias: q for atom_type_scat 285s Target id: _refine_diff.density_rms 285s Target id: _cell.reciprocal_length_a 285s Target id: _atom_sites_cartn_transform.mat_13 285s Target id: _atom_type.number_in_cell 285s Found explicit loop category alias: t for atom_type 285s Target id: _atom_type.radius_contact 285s Target id: _atom_site.type_symbol 285s Target id: _refln.f_squared_calc 285s Target id: _cell.vector_b 285s Target id: _geom_angle.value 285s Found explicit loop category alias: a for geom_angle 285s Found category used as item tag: subscribing 285s Set sub_subject to atom_site 285s Target id: _diffrn_standard_refln.hkl 285s Found explicit loop category alias: d for diffrn_standard_refln 285s Target id: _cell.metric_tensor 285s Found explicit loop category alias: c for cell 285s Target id: _refln.f_meas 285s Target id: _refine_ls.r_factor_all 285s Target id: _model_site.adp_eigen_system 285s Target id: _refln.intensity_calc 285s Target id: _cell.reciprocal_angle_alpha 285s Found explicit loop category alias: c for cell 285s Target id: _atom_sites_cartn_transform.mat_23 285s Target id: _exptl_crystal.colour 285s Target id: atom_type 285s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 285s typelist = list() 285s __pyallitems = {'_atom_site.label_component_6', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x_su', '_atom_site.fract_y_su', '_atom_site_aniso.U_23', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.label_component_3', '_atom_site.occupancy_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33', '_atom_site.label_component_2', '_atom_site_aniso.matrix_U', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.B_33', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site.B_iso_or_equiv_su', '_atom_site.Cartn_z', '_atom_site.constraints', '_atom_site_aniso.B_23', '_atom_site.fract_z_su', '_atom_site.type_symbol', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_0', '_atom_site.tensor_beta', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.calc_flag', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site.label_component_1', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_33_su', '_atom_site.fract_x', '_atom_site.disorder_group', '_atom_site.label', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.site_symmetry_multiplicity', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_xyz', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_atom_site.label'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range1 = range(len(ciffile[__pycitems[0]])) 285s for __pi1 in __loop_range1: 285s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 285s if type not in typelist: 285s typelist = drel_runtime.aug_append(typelist,type) 285s 285s 285s 285s for type in copy(typelist): 285s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 285s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 285s 285s 286s 286s Target id: _diffrn_reflns.limit_max 286s Found explicit loop category alias: t for diffrn_reflns 286s Target id: _atom_sites_fract_transform.matrix 286s Found explicit loop category alias: a for atom_sites_fract_transform 286s Target id: _refln.b_meas 286s Target id: _space_group.crystal_system 286s 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 }'] 286s 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 }"] 286s 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 }'] 286s 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 }'] 286s 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 }"] 286s 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 }"] 286s 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 }"] 286s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 286s def Closest (v,w,ciffile): 286s d = numpy.subtract(v,w) 286s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 286s 286s Closest = list( [drel_runtime.drel_add(v,t),t]) 286s 286s 286s return Closest 286s 286s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 286s def AtomType (s,ciffile): 286s m = len( s) 286s n = 1 286s 286s if m>1 and s[1] not in '0123456789': 286s n = 2 286s 286s 286s if m>2 and s[2] in '+-': 286s n = 3 286s 286s 286s if m>3 and s[3] in '+-': 286s n = 4 286s 286s 286s AtomType = s[0:n] 286s 286s 286s return AtomType 286s 286s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 286s def SeitzFromJones (j,ciffile): 286s joneschrs = "123456xyz/,+- " 286s 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') 286s 286s axis = 0 286s 286s sign = 1 286s 286s inum = 0 286s 286s for i in range(0,numpy.subtract(len( j),1)+1,1): 286s c = j[i] 286s if c not in joneschrs: 286s print( 'illegal char in symmetry xyz') 286s 286s 286s if c==' ': 286s continue 286s 286s 286s if c==',': 286s axis = drel_runtime.aug_add(axis,1) 286s inum = 0 286s 286s sign = 1 286s 286s 286s elif c=='+': 286s sign = drel_runtime.drel_dot(+1,1) 286s 286s elif c=='-': 286s sign = drel_runtime.drel_dot(-1,1) 286s 286s elif c=='x': 286s s[axis,0] = sign 286s 286s elif c=='y': 286s s[axis,1] = sign 286s 286s elif c=='z': 286s s[axis,2] = sign 286s 286s else: 286s if inum==0: 286s m = int( c) 286s 286s if inum==1 and c!='/': 286s print( 'illegal num in symmetry xyz') 286s 286s 286s if inum==2: 286s n = int( c) 286s if n==5: 286s print( 'illegal translation in symmetry xyz') 286s 286s 286s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 286s 286s sign = 1 286s 286s 286s 286s inum = drel_runtime.aug_add(inum,1) 286s 286s 286s 286s 286s 286s SeitzFromJones = s 286s 286s 286s return SeitzFromJones 286s 286s Set sub_subject to space_group_symop 286s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 286s def SymEquiv (c,x,ciffile): 286s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 286s 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)) 286s 286s 286s return SymEquiv 286s 286s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 286s def Symop (n,t,ciffile): 286s d = drel_runtime.drel_add(t,5) 286s 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])) 286s 286s 286s return Symop 286s 286s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 286s def SymLat (s,ciffile): 286s if s[0]==' ': 286s v = StarList([5,5,5]) 286s 286s else: 286s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 286s 286s SymLat = numpy.subtract(v,5) 286s 286s 286s return SymLat 286s 286s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 286s def SymKey (s,ciffile): 286s if s=='.': 286s n = 1 286s 286s else: 286s n = int( s[0]) 286s 286s SymKey = n 286s 286s 286s return SymKey 286s 286s demo_dic0.1.1 is a DDLm dictionary 286s Import mode All applied to following frames 286s [] 286s Loopable cats:['diffrn_data_frame', 'diffrn_detector_axis', 'array_element_size', 'array_data', 'full_frame', 'diffrn_refln', 'diffrn_detector_element', 'simple_array_axis', 'goniometer_axis', 'diffrn_detector_monolithic_element', 'simple_data_axis', 'diffrn_detector', 'detector_axis', 'axis', 'diffrn_radiation', 'diffrn_scan', 'diffrn_scan_frame', 'array_structure_list_section', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_structure_list_axis', 'array_intensities', 'scan_array_data', 'diffrn_scan_frame_axis', 'array_structure', 'diffrn_scan_axis', 'diffrn_measurement_axis', 'diffrn_scan_simple', 'diffrn_scan_simple_frames', 'array_structure_list', 'diffrn_measurement', 'diffrn_scan_frame_monitor'] 286s Expansion list:{} 286s Expansion cat/obj values: {} 286s Keys for categories{'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_data': [['_array_data.binary_id']], 'full_frame': [['_full_frame.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'simple_array_axis': [['_detector_axis.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'detector_axis': [['_detector_axis.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']]} 286s Doing full dictionary initialisation 286s Target id: _diffrn_scan_simple.axis_id 286s Found explicit loop category alias: dss for diffrn_scan_simple 286s Target id: _diffrn_scan.number_of_detectors 286s Target id: _full_frame.frame_id 286s Target id: array_data 286s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 286s __pyallitems = {'_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number'} 286s print('names in cat = %s' % repr(__pyallitems)) 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('names in cat -> %s' % repr(__pycitems)) 286s if len(__pycitems)==0: 286s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('After category creation, names in cat ->' + repr(__pycitems)) 286s 286s __loop_range2 = range(len(ciffile[__pycitems[0]])) 286s for __pi2 in __loop_range2: 286s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 286s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 286s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 286s 286s 286s 286s 286s Target id: _axis.key 286s Target id: _diffrn_data_frame.key 286s Found explicit loop category alias: ddf for diffrn_data_frame 286s Target id: _diffrn_detector_monolithic_element.key 286s Target id: simple_array_axis 286s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 286s seen_sets = list() 286s seen_axes = list() 286s coupled_sets = list() 286s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 286s print('names in cat = %s' % repr(__pyallitems)) 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('names in cat -> %s' % repr(__pycitems)) 286s if len(__pycitems)==0: 286s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('After category creation, names in cat ->' + repr(__pycitems)) 286s 286s __loop_range1 = range(len(ciffile[__pycitems[0]])) 286s for __pi1 in __loop_range1: 286s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 286s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 286s 286s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 286s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 286s 286s else: 286s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 286s 286s 286s 286s coupled_axes = list() 286s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 286s print('names in cat = %s' % repr(__pyallitems)) 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('names in cat -> %s' % repr(__pycitems)) 286s if len(__pycitems)==0: 286s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('After category creation, names in cat ->' + repr(__pycitems)) 286s 286s __loop_range2 = range(len(ciffile[__pycitems[0]])) 286s for __pi2 in __loop_range2: 286s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 286s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 286s 286s 286s __pyallitems = {'_axis.id', '_axis.offset[1]', '_axis.type', '_axis.rotation', '_axis.rotation_axis', '_axis.equipment_component', '_axis.offset[2]', '_axis.vector[3]', '_axis.vector[1]', '_axis.vector_convention2', '_axis.system', '_axis.offset_convention2', '_axis.vector', '_axis.offset[3]', '_axis.offset', '_axis.vector[2]', '_axis.depends_on', '_axis.equipment', '_axis.key'} 286s print('names in cat = %s' % repr(__pyallitems)) 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('names in cat -> %s' % repr(__pycitems)) 286s if len(__pycitems)==0: 286s __pydummy = ciffile['_axis.id'] 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('After category creation, names in cat ->' + repr(__pycitems)) 286s 286s __loop_range2 = range(len(ciffile[__pycitems[0]])) 286s for __pi2 in __loop_range2: 286s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 286s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 286s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 286s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 286s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 286s 286s 286s 286s 286s Target id: _axis.offset_convention2 286s Target id: _axis.offset 286s Target id: simple_data_axis 286s Set sub_subject to diffrn_scan 286s Set sub_subject to full_frame 286s Set sub_subject to diffrn_scan_simple 286s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 286s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 286s print('names in cat = %s' % repr(__pyallitems)) 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('names in cat -> %s' % repr(__pycitems)) 286s if len(__pycitems)==0: 286s __pydummy = ciffile['_scan_array_data.scan_id'] 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('After category creation, names in cat ->' + repr(__pycitems)) 286s 286s __loop_range1 = range(len(ciffile[__pycitems[0]])) 286s for __pi1 in __loop_range1: 286s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 286s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 286s 286s frame_key = StarList([scan_id,one_frame_id]) 286s 286s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 286s 286s maxprec = 0 286s 286s __pyallitems = {'_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.index', '_array_structure_list.direction', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.id'} 286s print('names in cat = %s' % repr(__pyallitems)) 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('names in cat -> %s' % repr(__pycitems)) 286s if len(__pycitems)==0: 286s __pydummy = ciffile['_array_structure_list.array_id'] 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('After category creation, names in cat ->' + repr(__pycitems)) 286s 286s __loop_range2 = range(len(ciffile[__pycitems[0]])) 286s for __pi2 in __loop_range2: 286s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 286s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 286s precedence = ciffile["_array_structure_list.precedence"][__pi2] 286s 286s maxprec = max( StarList([maxprec,precedence])) 286s 286s __pyallitems = {'_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant'} 286s print('names in cat = %s' % repr(__pyallitems)) 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('names in cat -> %s' % repr(__pycitems)) 286s if len(__pycitems)==0: 286s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('After category creation, names in cat ->' + repr(__pycitems)) 286s 286s __loop_range3 = range(len(ciffile[__pycitems[0]])) 286s for __pi3 in __loop_range3: 286s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 286s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 286s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 286s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 286s 286s 286s 286s 286s 286s 286s 286s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 286s __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')]}) 286s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 286s 286s 286s 286s 286s Target id: diffrn_scan_frame 286s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 286s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 286s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 286s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 286s 286s 286s 286s Target id: _simple_array_axis.offset_convention2 286s Found explicit loop category alias: saa for simple_array_axis 286s Target id: _array_structure_list.id 286s Target id: _axis.vector[2] 286s Target id: _simple_array_axis.vector_convention2 286s Found explicit loop category alias: saa for simple_array_axis 286s Target id: _axis.vector_convention2 286s Target id: scan_array_data 286s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 286s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 286s print('names in cat = %s' % repr(__pyallitems)) 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('names in cat -> %s' % repr(__pycitems)) 286s if len(__pycitems)==0: 286s __pydummy = ciffile['_'] 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('After category creation, names in cat ->' + repr(__pycitems)) 286s 286s __loop_range1 = range(len(ciffile[__pycitems[0]])) 286s for __pi1 in __loop_range1: 286s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 286s 286s 286s 286s Target id: _diffrn_data_frame.detector_element_key 286s Target id: _diffrn_scan_axis.key 286s Target id: _full_frame.scan_id 286s Target id: _full_frame.id 286s Target id: _diffrn_scan_simple_frames.id 286s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 286s Target id: _axis.vector 286s Target id: _diffrn_scan.number_of_scanned_axes 286s Found explicit loop category alias: ds for diffrn_scan 286s Target id: _scan_array_data.array_data 286s Found explicit loop category alias: sad for scan_array_data 286s Set sub_subject to diffrn_scan 286s Set sub_subject to diffrn_scan_frame 286s Set sub_subject to full_frame 286s Set sub_subject to array_data 286s Target id: _diffrn_detector_element.key 286s Target id: _array_structure_list_axis.id 286s Target id: diffrn_scan_simple_frames 286s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 286s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 286s print('names in cat = %s' % repr(__pyallitems)) 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('names in cat -> %s' % repr(__pycitems)) 286s if len(__pycitems)==0: 286s __pydummy = ciffile['_scan_array_data.scan_id'] 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('After category creation, names in cat ->' + repr(__pycitems)) 286s 286s __loop_range1 = range(len(ciffile[__pycitems[0]])) 286s for __pi1 in __loop_range1: 286s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 286s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 286s __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)]]}) 286s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 286s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 286s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 286s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 286s __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))])]}) 286s 286s 286s 286s 286s Target id: _diffrn_scan_frame.key 286s Target id: _diffrn_detector.number_of_elements 286s Found explicit loop category alias: dd for diffrn_detector 286s Target id: _axis.vector[3] 286s Target id: _axis.vector[1] 286s Target id: _diffrn_scan.frame_id_start 286s Found explicit loop category alias: ds for diffrn_scan 286s All recursive calls will set allow_defaults to False 286s Recursion watch: call stack: ['_detector_axis.id'] 286s Aliases for _detector_axis.id: [] 286s **Now constructing category detector_axis using DDLm attributes** 286s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 286s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 286s Aliases for _axis.key: [] 286s Executing function for _axis.key: 286s _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'] 286s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 286s Function passed variables 'goniometer_phi' 'goniometer' 286s Function passed variables 'source' 'source' 286s Function passed variables 'gravity' 'gravity' 286s Function passed variables 'detector_z' 'detector' 286s Function passed variables 'detector_y' 'detector' 286s Function passed variables 'detector_x' 'detector' 286s Function passed variables 'detector_pitch' 'detector' 286s Function passed variables 'element_x' 'detector' 286s Function passed variables 'element_y' 'detector' 286s Adding _axis.key, found pre-existing names: ['_axis.offset[3]', '_axis.equipment', '_axis.vector[2]', '_axis.type', '_axis.offset[1]', '_axis.offset[2]', '_axis.id', '_axis.depends_on', '_axis.vector[3]', '_axis.vector[1]'] 286s _axis.offset[3]: is_value False provide_value False value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 286s _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']] 286s 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']} 286s 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']] 286s Source dataname set: {'equipment_component', 'vector', 'system', 'rotation_axis', 'key', 'depends_on', 'equipment', 'offset_1', 'offset_2', 'vector_1', 'offset_3', 'offset_convention2', 'type', 'vector_3', 'rotation', 'vector_convention2', 'offset', 'vector_2', 'id'} 286s Target dataname set: {'offset', 'vector', 'type', 'id', 'vector_convention2'} 286s Projecting through following datanames from axis to detector_axis{'offset', 'type', 'vector', 'vector_convention2'} 286s _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']] 286s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 286s Aliases for _axis.offset: [] 286s Executing function for _axis.offset: 286s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 286s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 286s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 286s Function passed variables 0.0 0.0 0.0 286s Function passed variables 0.0 0.0 0.0 286s Function passed variables 0.0 0.0 0.0 286s Function passed variables 0.0 0.0 0.0 286s Function passed variables 0.0 0.0 0.0 286s Function passed variables 0.0 0.0 0.0 286s Function passed variables 0.0 0.0 0.0 286s Function passed variables -105.108 107.865 0.0 286s Function passed variables 0.0 0.0 0.0 286s Adding _axis.offset, found pre-existing names: ['_axis.offset[3]', '_axis.key', '_axis.equipment', '_axis.vector[2]', '_axis.type', '_axis.offset[1]', '_axis.offset[2]', '_axis.id', '_axis.depends_on', '_axis.vector[3]', '_axis.vector[1]'] 286s _axis.offset[3]: is_value False provide_value False value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 286s _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]] 286s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 286s 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]] 286s _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']] 286s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 286s _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']] 286s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector'] 286s Aliases for _axis.vector: [] 286s Executing function for _axis.vector: 286s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 286s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 286s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 286s Function passed variables 1.0 0.0 0.0 286s Function passed variables 0.0 0.0 1.0 286s Function passed variables 0.0 -1.0 0.0 286s Function passed variables 0.0 0.0 -1.0 286s Function passed variables 0.0 1.0 0.0 286s Function passed variables 1.0 0.0 0.0 286s Function passed variables 0.0 1.0 0.0 286s Function passed variables 1.0 0.0 0.0 286s Function passed variables 0.0 1.0 0.0 286s Adding _axis.vector, found pre-existing names: ['_axis.offset[3]', '_axis.key', '_axis.offset', '_axis.equipment', '_axis.vector[2]', '_axis.type', '_axis.offset[1]', '_axis.offset[2]', '_axis.id', '_axis.depends_on', '_axis.vector[3]', '_axis.vector[1]'] 286s _axis.offset[3]: is_value False provide_value False value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 286s _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]] 286s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.offset', '_axis.vector'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 286s 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]] 286s _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']] 286s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 286s Aliases for _axis.vector_convention2: [] 286s Executing function for _axis.vector_convention2: 286s _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]] 286s Function passed variables array([1., 0., 0.]) 286s Multiply -1 and 1 286s Multiply -1 and 1 286s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 286s [ 0, 1, 0], 286s [ 0, 0, -1]]) 286s Function passed variables array([0., 0., 1.]) 286s Multiply -1 and 1 286s Multiply -1 and 1 286s Multiply array([0., 0., 1.]) and array([[-1, 0, 0], 286s [ 0, 1, 0], 286s [ 0, 0, -1]]) 286s Function passed variables array([ 0., -1., 0.]) 286s Multiply -1 and 1 286s Multiply -1 and 1 286s Multiply array([ 0., -1., 0.]) and array([[-1, 0, 0], 286s [ 0, 1, 0], 286s [ 0, 0, -1]]) 286s Function passed variables array([ 0., 0., -1.]) 286s Multiply -1 and 1 286s Multiply -1 and 1 286s Multiply array([ 0., 0., -1.]) and array([[-1, 0, 0], 286s [ 0, 1, 0], 286s [ 0, 0, -1]]) 286s Function passed variables array([0., 1., 0.]) 286s Multiply -1 and 1 286s Multiply -1 and 1 286s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 286s [ 0, 1, 0], 286s [ 0, 0, -1]]) 286s Function passed variables array([1., 0., 0.]) 286s Multiply -1 and 1 286s Multiply -1 and 1 286s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 286s [ 0, 1, 0], 286s [ 0, 0, -1]]) 286s Function passed variables array([0., 1., 0.]) 286s Multiply -1 and 1 286s Multiply -1 and 1 286s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 286s [ 0, 1, 0], 286s [ 0, 0, -1]]) 286s Function passed variables array([1., 0., 0.]) 286s Multiply -1 and 1 286s Multiply -1 and 1 286s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 286s [ 0, 1, 0], 286s [ 0, 0, -1]]) 286s Function passed variables array([0., 1., 0.]) 286s Multiply -1 and 1 286s Multiply -1 and 1 286s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 286s [ 0, 1, 0], 286s [ 0, 0, -1]]) 286s Adding _axis.vector_convention2, found pre-existing names: ['_axis.offset[3]', '_axis.key', '_axis.offset', '_axis.equipment', '_axis.vector[2]', '_axis.type', '_axis.vector', '_axis.offset[1]', '_axis.offset[2]', '_axis.id', '_axis.depends_on', '_axis.vector[3]', '_axis.vector[1]'] 286s _axis.offset[3]: is_value False provide_value False value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 286s _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]] 286s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.offset', '_axis.vector', '_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']} 286s 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]] 286s Adding _detector_axis.id, found pre-existing names: [] 286s _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']] 286s _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']] 286s _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']] 286s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.offset', '_axis.vector', '_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']} 286s Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.id'] 286s _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']] 286s _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]] 286s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.offset', '_axis.vector', '_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.offset']} 286s Adding _detector_axis.type, found pre-existing names: ['_detector_axis.id', '_detector_axis.offset'] 286s _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']] 286s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 287s 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_ax.is.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.offset', '_axis.vector', '_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.offset', '_detector_axis.type']} 287s Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.type', '_detector_axis.id', '_detector_axis.offset'] 287s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 287s _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]] 287s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.offset', '_axis.vector', '_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.offset', '_detector_axis.type', '_detector_axis.vector']}..... 287s Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.type', '_detector_axis.vector', '_detector_axis.id', '_detector_axis.offset'] 287s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 287s _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]] 287s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.offset', '_axis.vector', '_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.offset', '_detector_axis.type', '_detector_axis.vector', '_detector_axis.vector_convention2']} 287s Fixing item order for ['_detector_axis.id'] 287s **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.offset': [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]], '_detector_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_detector_axis.vector': [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.vector_convention2': [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]]} 287s 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']] 287s q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 287s DDL_DIC3.11.05 is a DDLm dictionary 287s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 287s Expansion list:{} 287s Expansion cat/obj values: {} 287s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 287s DDL_DIC3.11.05 is a DDLm dictionary 287s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 287s Expansion list:{} 287s Expansion cat/obj values: {} 287s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 287s DDL_DIC3.11.05 is a DDLm dictionary 287s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 287s Expansion list:{} 287s Expansion cat/obj values: {} 287s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 287s DDL_DIC3.11.05 is a DDLm dictionary 287s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 287s Expansion list:{} 287s Expansion cat/obj values: {} 287s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 287s DDL_DIC3.11.05 is a DDLm dictionary 287s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 287s Expansion list:{} 287s Expansion cat/obj values: {} 287s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 287s DDL_DIC3.11.05 is a DDLm dictionary 288s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key']........ 288s Expansion list:{} 288s Expansion cat/obj values: {} 288s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 288s New name: _external_cat.junkjunk 288s New name: _some_other_cat.more_junk 288s 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'] 288s DDL_DIC3.11.05 is a DDLm dictionary 288s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 288s Expansion list:{} 288s Expansion cat/obj values: {} 288s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 288s DDL_DIC3.11.05 is a DDLm dictionary 288s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 288s Expansion list:{} 288s Expansion cat/obj values: {} 288s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 288s DDL_DIC3.11.05 is a DDLm dictionary 288s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 288s Expansion list:{} 288s Expansion cat/obj values: {} 288s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 288s DDL_DIC3.11.05 is a DDLm dictionary 288s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 288s Expansion list:{} 288s Expansion cat/obj values: {} 288s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 288s DDL_DIC3.11.08 is a DDLm dictionary 288s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 288s Expansion list:{} 288s Expansion cat/obj values: {} 288s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 288s DDL_DIC3.11.05 is a DDLm dictionary 288s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 288s Expansion list:{} 288s Expansion cat/obj values: {} 288s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 288s DDL_DIC3.11.05 is a DDLm dictionary 288s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 288s Expansion list:{} 288s Expansion cat/obj values: {} 288s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 288s DDL_DIC3.11.05 is a DDLm dictionary 288s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 288s Expansion list:{} 288s Expansion cat/obj values: {} 288s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 288s New name: _external_cat.junkjunk 288s DDL_DIC3.11.05 is a DDLm dictionary 289s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key']....../usr/lib/python3.13/unittest/case.py:603: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 289s self.setUp() 289s ResourceWarning: Enable tracemalloc to get the object allocation traceback 289s ............../tmp/autopkgtest.p0AMM6/build.wCd/src/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 289s cif_as_text = open('tests/test.cif','r').read() 289s ResourceWarning: Enable tracemalloc to get the object allocation traceback 289s ... 289s Expansion list:{} 289s Expansion cat/obj values: {} 289s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 289s New name: _description.junkjunk 289s Real name for new definition is _description.junkjunk 289s DDL_DIC3.11.05 is a DDLm dictionary 289s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 289s Expansion list:{} 289s Expansion cat/obj values: {} 289s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 289s DDL_DIC3.11.05 is a DDLm dictionary 289s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 289s Expansion list:{} 289s Expansion cat/obj values: {} 289s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 289s New name: _description.junkjunk 289s 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'] 289s Writing DDL_DIC, 289s All blocks output. 289s DDL_DIC3.11.05 is a DDLm dictionary 289s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 289s Expansion list:{} 289s Expansion cat/obj values: {} 289s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 289s DDL_DIC3.11.05 is a DDLm dictionary 289s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 289s Expansion list:{} 289s Expansion cat/obj values: {} 289s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 289s DDL_DIC3.11.05 is a DDLm dictionary 289s Loopable cats:['dictionary_audit', 'description_example', 'dictionary_valid', 'dictionary_xref', 'method', 'enumeration_set', 'enumeration_default', 'alias', 'category_key'] 289s Expansion list:{} 289s Expansion cat/obj values: {} 289s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 289s [(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)] 289s WARNING: ValidCifFile will be removed in the next release. 289s anbf_novel1.0 is a DDL1 dictionary 289s 1 invalid items found 289s 289s Writing Testblock, 289s All blocks output. 289s Writing Testblock, 289s All blocks output. 289s Writing Testblock, 289s All blocks output. 289s Writing Testblock, 289s All blocks output. 289s Writing Testblock, 289s All blocks output. 289s Writing Testblock, 289s All blocks output. 289s Writing Testblock, 289s All blocks output. 289s Writing Testblock, 289s All blocks output. 289s Writing Testblock, 289s All blocks output. 289s Writing Testblock, 289s All blocks output. 289s Writing Testblock, 289s All blocks output. 289s Writing Testblock, 289s All blocks output. 289s Writing Testblock, 289s All blocks output. 289s Writing Testblock, 289s All blocks output. 289s WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8). 289s Writing Testblock, 289s All blocks output. 289s Writing tough_one, 289s Found line folded string for prefixing... 289s All blocks output. 289s Found prefix CIF:> 289s Writing Testblock, 289s All blocks output. 289s Writing Testblock, 289s All blocks output. 289s Writing Testblock, 289s All blocks output. 289s Writing Testblock, ..6:17: Trying to find one of data_value_1, start_sc_line 289s > _item_3 [can_have_bracket_here_if_1.0] 289s > ^ 289s ....6:17: Trying to find one of data_value_1, start_sc_line 289s > _item_3 [can_have_bracket_here_if_1.0] 289s > ^ 289s ................................./tmp/autopkgtest.p0AMM6/build.wCd/src/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 289s open(self.testfile,"w").write(self.cf.WriteOut()) 289s ResourceWarning: Enable tracemalloc to get the object allocation traceback 289s ./tmp/autopkgtest.p0AMM6/build.wCd/src/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 289s open(self.testfile,"w").write(self.cf.WriteOut()) 289s ResourceWarning: Enable tracemalloc to get the object allocation traceback 289s ./tmp/autopkgtest.p0AMM6/build.wCd/src/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 289s open(self.testfile,"w").write(self.cf.WriteOut()) 289s ResourceWarning: Enable tracemalloc to get the object allocation traceback 289s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 289s > _item_1 ''' ''' ''' 289s > ^ 289s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 289s > _item_1 """ """ """ 289s > ^ 289s ./tmp/autopkgtest.p0AMM6/build.wCd/src/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 289s s = open("tests/cif_template.cif","r").read() 289s ResourceWarning: Enable tracemalloc to get the object allocation traceback 289s ./usr/lib/python3/dist-packages/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 289s template_string = open(template_file).read() 289s ResourceWarning: Enable tracemalloc to get the object allocation traceback 289s . 289s All blocks output. 289s Writing Test, 289s All blocks output. 289s 289s loop_ 289s _Item_Name_1 289s _item_name#2 289s _item_%$#3 289s 1 'hello' 15.462 289s 2 'good_bye' -99.34 289s 3 'a space' 10804 289s 4 '# 4' 0.0001 289s _non_loop_item 'Non loop string item' 289s _number_item 15.65 289s _planet 'Saturn' 289s _satellite 'Titan' 289s _rings 'True' 289s loop_ 289s _ck_1 289s _Ck_2 289s _stuff 289s '1' 'ho' 'Q' 289s '1' 'ho' 'W' 289s '1' 'ho' 'E' 289s '2' 'ho' 'R' 289s '2' 'ho' 'T' 289s '2' 'ho' 'Y' 289s '3' 'ho' 'U' 289s '3' 'ho' 'I' 289s '3' 'ho' 'O' 289s Compound keyed packet: ['2', 'b', 'Y'] 289s Keyed packet: [2, 'good_bye', -99.34] 289s Test pack: [1, 'hello', 15.462] 289s Test pack: [2, 'good_bye', -99.34] 289s Test pack: [3, 'a space', 10804] 289s Test pack: [4, '# 4', 0.0001] 289s Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C'] 289s Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)'] 289s Before packet removal 289s 289s loop_ 289s _Item_Name_1 289s _item_name#2 289s _item_%$#3 289s 1 'hello' 15.462 289s 2 'good_bye' -99.34 289s 3 'a space' 10804 289s 4 '# 4' 0.0001 289s _non_loop_item 'Non loop string item' 289s _number_item 15.65 289s _planet 'Saturn' 289s _satellite 'Titan' 289s _rings 'True' 289s loop_ 289s _ck_1 289s _Ck_2 289s _stuff 289s '1' 'r' 'Q' 289s '1' 'g' 'W' 289s '1' 'b' 'E' 289s '2' 'r' 'R' 289s '2' 'g' 'T' 289s '2' 'b' 'Y' 289s '3' 'r' 'U' 289s '3' 'g' 'I' 289s '3' 'b' 'O' 289s After packet 3 removal: 289s Keyed packet: [2, 'good_bye', -99.34] 289s Keyed packet: [4, '# 4', 0.0001] 289s After packet removal: 289s 289s loop_ 289s _Item_Name_1 289s _item_name#2 289s _item_%$#3 289s 1 'hello' 15.462 289s 2 'good_bye' -99.34 289s 4 '# 4' 0.0001 289s _non_loop_item 'Non loop string item' 289s _number_item 15.65 289s _planet 'Saturn' 289s _satellite 'Titan' 289s _rings 'True' 289s loop_ 289s _ck_1 289s _Ck_2 289s _stuff 289s '1' 'r' 'Q' 289s '1' 'g' 'W' 289s '1' 'b' 'E' 289s '2' 'r' 'R' 289s '2' 'g' 'T' 289s '2' 'b' 'Y' 289s '3' 'r' 'U' 289s '3' 'g' 'I' 289s '3' 'b' 'O' 289s Writing Toplevel, 289s All blocks output. 289s 289s ########################################################################## 289s # Crystallographic Information Format file 289s # Produced by PyCifRW module 289s # 289s # This is a CIF file. CIF has been adopted by the International 289s # Union of Crystallography as the standard for data archiving and 289s # transmission. 289s # 289s # For information on this file format, follow the CIF links at 289s # http://www.iucr.org 289s ########################################################################## 289s 289s data_Toplevel 289s 289s 289s save_1 289s 289s _s1_item1 b 289s 289s save_ 289s 289s 289s save_12 289s 289s _s12_item1 c 289s 289s save_ 289s 289s 289s save_13 289s 289s _s13_item1 d 289s 289s save_ 289s 289s 289s save_2 289s 289s _s2_item1 f 289s 289s save_ 289s 289s 289s save_21 289s 289s _s21_item1 g 289s 289s save_ 289s 289s 289s save_211 289s 289s _s211_item1 h 289s 289s save_ 289s 289s 289s save_212 289s 289s _s212_item1 i 289s 289s save_ 289s 289s 289s save_22 289s 289s _s22_item1 j 289s 289s save_ 289s 289s 289s save_toplevel 289s 289s _item_1 k 289s 289s save_ 289s 289s _item_1 a 289s _item_2 e 289s Writing testblock, 289s All blocks output. 289s Writing testblock, 289s All blocks output. 289s vector is ['1', '2', '3'] 289s Writing testblock, 289s All blocks output. 289s vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']] 289s next end 1 289s next end 78 289s Start 11, last_end 1 289s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 289s Start 29, last_end 1 289s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 289s next end 1 289s next end 78 289s Start 11, last_end 1 289s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 289s Start 29, last_end 1 289s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 289s next end 1 289s next end 78 289s Start 11, last_end 1 289s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 289s Start 29, last_end 1 289s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 289s Writing test, 289s All blocks output. 289s . 289s ---------------------------------------------------------------------- 289s Ran 182 tests in 119.351s 289s 289s OK (skipped=1, expected failures=2) 290s autopkgtest [03:03:06]: test command1: -----------------------] 295s autopkgtest [03:03:11]: test command1: - - - - - - - - - - results - - - - - - - - - - 295s command1 PASS 298s autopkgtest [03:03:14]: test pybuild-autopkgtest: preparing testbed 300s Reading package lists... 301s Building dependency tree... 301s Reading state information... 301s Solving dependencies... 302s The following NEW packages will be installed: 302s autoconf automake autopoint autotools-dev build-essential cpp cpp-15 302s cpp-15-arm-linux-gnueabihf cpp-arm-linux-gnueabihf debhelper debugedit 302s dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-15 302s g++-15-arm-linux-gnueabihf g++-arm-linux-gnueabihf gcc gcc-15 302s gcc-15-arm-linux-gnueabihf gcc-arm-linux-gnueabihf gettext iconx 302s intltool-debian libarchive-zip-perl libasan8 libc-dev-bin libc6-dev libcc1-0 302s libcrypt-dev libdebhelper-perl libdw1t64 libexpat1-dev 302s libfile-stripnondeterminism-perl libgcc-15-dev libgomp1 libisl23 302s libjs-jquery libjs-sphinxdoc libjs-underscore libmpc3 libpython3-all-dev 302s libpython3-dev libpython3.13 libpython3.13-dev libstdc++-15-dev libtool 302s libubsan1 libxpm4 linux-libc-dev m4 noweb po-debconf 302s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 302s python3-iniconfig python3-pluggy python3-pytest python3.13-dev rpcsvc-proto 302s tex-common zlib1g-dev 302s 0 upgraded, 66 newly installed, 0 to remove and 0 not upgraded. 302s Need to get 68.2 MB of archives. 302s After this operation, 197 MB of additional disk space will be used. 302s Get:1 http://ftpmaster.internal/ubuntu resolute/main armhf m4 armhf 1.4.20-2 [212 kB] 302s Get:2 http://ftpmaster.internal/ubuntu resolute/main armhf autoconf all 2.72-3.1ubuntu1 [384 kB] 303s Get:3 http://ftpmaster.internal/ubuntu resolute/main armhf autotools-dev all 20240727.1 [43.4 kB] 303s Get:4 http://ftpmaster.internal/ubuntu resolute/main armhf automake all 1:1.18.1-2 [581 kB] 303s Get:5 http://ftpmaster.internal/ubuntu resolute/main armhf autopoint all 0.23.1-2build2 [619 kB] 303s Get:6 http://ftpmaster.internal/ubuntu resolute/main armhf libc-dev-bin armhf 2.42-2ubuntu2 [21.8 kB] 303s Get:7 http://ftpmaster.internal/ubuntu resolute/main armhf linux-libc-dev armhf 6.17.0-5.5 [1771 kB] 303s Get:8 http://ftpmaster.internal/ubuntu resolute/main armhf libcrypt-dev armhf 1:4.4.38-1build1 [120 kB] 303s Get:9 http://ftpmaster.internal/ubuntu resolute/main armhf rpcsvc-proto armhf 1.4.3-1 [62.3 kB] 303s Get:10 http://ftpmaster.internal/ubuntu resolute/main armhf libc6-dev armhf 2.42-2ubuntu2 [1416 kB] 303s Get:11 http://ftpmaster.internal/ubuntu resolute/main armhf libisl23 armhf 0.27-1 [546 kB] 303s Get:12 http://ftpmaster.internal/ubuntu resolute/main armhf libmpc3 armhf 1.3.1-2 [47.0 kB] 303s Get:13 http://ftpmaster.internal/ubuntu resolute/main armhf cpp-15-arm-linux-gnueabihf armhf 15.2.0-7ubuntu1 [10.1 MB] 304s Get:14 http://ftpmaster.internal/ubuntu resolute/main armhf cpp-15 armhf 15.2.0-7ubuntu1 [1030 B] 304s Get:15 http://ftpmaster.internal/ubuntu resolute/main armhf cpp-arm-linux-gnueabihf armhf 4:15.2.0-4ubuntu1 [5756 B] 304s Get:16 http://ftpmaster.internal/ubuntu resolute/main armhf cpp armhf 4:15.2.0-4ubuntu1 [22.4 kB] 304s Get:17 http://ftpmaster.internal/ubuntu resolute/main armhf libcc1-0 armhf 15.2.0-7ubuntu1 [43.5 kB] 304s Get:18 http://ftpmaster.internal/ubuntu resolute/main armhf libgomp1 armhf 15.2.0-7ubuntu1 [129 kB] 304s Get:19 http://ftpmaster.internal/ubuntu resolute/main armhf libasan8 armhf 15.2.0-7ubuntu1 [2950 kB] 304s Get:20 http://ftpmaster.internal/ubuntu resolute/main armhf libubsan1 armhf 15.2.0-7ubuntu1 [1187 kB] 304s Get:21 http://ftpmaster.internal/ubuntu resolute/main armhf libgcc-15-dev armhf 15.2.0-7ubuntu1 [898 kB] 304s Get:22 http://ftpmaster.internal/ubuntu resolute/main armhf gcc-15-arm-linux-gnueabihf armhf 15.2.0-7ubuntu1 [19.5 MB] 305s Get:23 http://ftpmaster.internal/ubuntu resolute/main armhf gcc-15 armhf 15.2.0-7ubuntu1 [493 kB] 305s Get:24 http://ftpmaster.internal/ubuntu resolute/main armhf gcc-arm-linux-gnueabihf armhf 4:15.2.0-4ubuntu1 [1220 B] 305s Get:25 http://ftpmaster.internal/ubuntu resolute/main armhf gcc armhf 4:15.2.0-4ubuntu1 [5022 B] 305s Get:26 http://ftpmaster.internal/ubuntu resolute/main armhf libstdc++-15-dev armhf 15.2.0-7ubuntu1 [2637 kB] 305s Get:27 http://ftpmaster.internal/ubuntu resolute/main armhf g++-15-arm-linux-gnueabihf armhf 15.2.0-7ubuntu1 [11.4 MB] 305s Get:28 http://ftpmaster.internal/ubuntu resolute/main armhf g++-15 armhf 15.2.0-7ubuntu1 [23.7 kB] 305s Get:29 http://ftpmaster.internal/ubuntu resolute/main armhf g++-arm-linux-gnueabihf armhf 4:15.2.0-4ubuntu1 [968 B] 305s Get:30 http://ftpmaster.internal/ubuntu resolute/main armhf g++ armhf 4:15.2.0-4ubuntu1 [1086 B] 305s Get:31 http://ftpmaster.internal/ubuntu resolute/main armhf build-essential armhf 12.12ubuntu1 [5088 B] 305s Get:32 http://ftpmaster.internal/ubuntu resolute/main armhf libdebhelper-perl all 13.24.2ubuntu1 [95.7 kB] 305s Get:33 http://ftpmaster.internal/ubuntu resolute/main armhf libtool all 2.5.4-7 [169 kB] 305s Get:34 http://ftpmaster.internal/ubuntu resolute/main armhf dh-autoreconf all 21 [12.5 kB] 305s Get:35 http://ftpmaster.internal/ubuntu resolute/main armhf libarchive-zip-perl all 1.68-1 [90.2 kB] 305s Get:36 http://ftpmaster.internal/ubuntu resolute/main armhf libfile-stripnondeterminism-perl all 1.15.0-1 [20.5 kB] 305s Get:37 http://ftpmaster.internal/ubuntu resolute/main armhf dh-strip-nondeterminism all 1.15.0-1 [5090 B] 306s Get:38 http://ftpmaster.internal/ubuntu resolute/main armhf libdw1t64 armhf 0.194-1 [254 kB] 306s Get:39 http://ftpmaster.internal/ubuntu resolute/main armhf debugedit armhf 1:5.2-3 [48.9 kB] 306s Get:40 http://ftpmaster.internal/ubuntu resolute/main armhf dwz armhf 0.16-2 [114 kB] 306s Get:41 http://ftpmaster.internal/ubuntu resolute/main armhf gettext armhf 0.23.1-2build2 [1059 kB] 306s Get:42 http://ftpmaster.internal/ubuntu resolute/main armhf intltool-debian all 0.35.0+20060710.6 [23.2 kB] 306s Get:43 http://ftpmaster.internal/ubuntu resolute/main armhf po-debconf all 1.0.21+nmu1 [233 kB] 306s Get:44 http://ftpmaster.internal/ubuntu resolute/main armhf debhelper all 13.24.2ubuntu1 [896 kB] 306s Get:45 http://ftpmaster.internal/ubuntu resolute/universe armhf dh-python all 6.20250414 [119 kB] 306s Get:46 http://ftpmaster.internal/ubuntu resolute/main armhf libxpm4 armhf 1:3.5.17-1build2 [30.1 kB] 306s Get:47 http://ftpmaster.internal/ubuntu resolute/universe armhf iconx armhf 9.5.25a-2 [154 kB] 306s Get:48 http://ftpmaster.internal/ubuntu resolute/main armhf libexpat1-dev armhf 2.7.3-1 [126 kB] 306s Get:49 http://ftpmaster.internal/ubuntu resolute/main armhf libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 306s Get:50 http://ftpmaster.internal/ubuntu resolute/main armhf libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 306s Get:51 http://ftpmaster.internal/ubuntu resolute/main armhf libjs-sphinxdoc all 8.2.3-1ubuntu2 [28.0 kB] 306s Get:52 http://ftpmaster.internal/ubuntu resolute/main armhf libpython3.13 armhf 3.13.9-1 [2123 kB] 306s Get:53 http://ftpmaster.internal/ubuntu resolute/main armhf zlib1g-dev armhf 1:1.3.dfsg+really1.3.1-1ubuntu2 [881 kB] 306s Get:54 http://ftpmaster.internal/ubuntu resolute/main armhf libpython3.13-dev armhf 3.13.9-1 [4571 kB] 306s Get:55 http://ftpmaster.internal/ubuntu resolute/main armhf libpython3-dev armhf 3.13.7-1 [10.8 kB] 306s Get:56 http://ftpmaster.internal/ubuntu resolute/main armhf libpython3-all-dev armhf 3.13.7-1 [908 B] 306s Get:57 http://ftpmaster.internal/ubuntu resolute/universe armhf pybuild-plugin-autopkgtest all 6.20250414 [1746 B] 306s Get:58 http://ftpmaster.internal/ubuntu resolute/main armhf python3-all armhf 3.13.7-1 [884 B] 306s Get:59 http://ftpmaster.internal/ubuntu resolute/main armhf python3.13-dev armhf 3.13.9-1 [508 kB] 306s Get:60 http://ftpmaster.internal/ubuntu resolute/main armhf python3-dev armhf 3.13.7-1 [26.6 kB] 306s Get:61 http://ftpmaster.internal/ubuntu resolute/main armhf python3-all-dev armhf 3.13.7-1 [906 B] 306s Get:62 http://ftpmaster.internal/ubuntu resolute/universe armhf python3-iniconfig all 2.1.0-1 [6840 B] 306s Get:63 http://ftpmaster.internal/ubuntu resolute/universe armhf python3-pluggy all 1.6.0-1 [21.0 kB] 306s Get:64 http://ftpmaster.internal/ubuntu resolute/universe armhf python3-pytest all 8.3.5-2 [252 kB] 306s Get:65 http://ftpmaster.internal/ubuntu resolute/universe armhf tex-common all 6.19 [29.8 kB] 306s Get:66 http://ftpmaster.internal/ubuntu resolute/universe armhf noweb armhf 2.13-2 [646 kB] 307s Fetched 68.2 MB in 4s (16.5 MB/s) 307s Selecting previously unselected package m4. 307s (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 ... 67004 files and directories currently installed.) 307s Preparing to unpack .../00-m4_1.4.20-2_armhf.deb ... 307s Unpacking m4 (1.4.20-2) ... 307s Selecting previously unselected package autoconf. 307s Preparing to unpack .../01-autoconf_2.72-3.1ubuntu1_all.deb ... 307s Unpacking autoconf (2.72-3.1ubuntu1) ... 307s Selecting previously unselected package autotools-dev. 307s Preparing to unpack .../02-autotools-dev_20240727.1_all.deb ... 307s Unpacking autotools-dev (20240727.1) ... 307s Selecting previously unselected package automake. 307s Preparing to unpack .../03-automake_1%3a1.18.1-2_all.deb ... 307s Unpacking automake (1:1.18.1-2) ... 307s Selecting previously unselected package autopoint. 307s Preparing to unpack .../04-autopoint_0.23.1-2build2_all.deb ... 307s Unpacking autopoint (0.23.1-2build2) ... 307s Selecting previously unselected package libc-dev-bin. 307s Preparing to unpack .../05-libc-dev-bin_2.42-2ubuntu2_armhf.deb ... 307s Unpacking libc-dev-bin (2.42-2ubuntu2) ... 307s Selecting previously unselected package linux-libc-dev:armhf. 307s Preparing to unpack .../06-linux-libc-dev_6.17.0-5.5_armhf.deb ... 307s Unpacking linux-libc-dev:armhf (6.17.0-5.5) ... 308s Selecting previously unselected package libcrypt-dev:armhf. 308s Preparing to unpack .../07-libcrypt-dev_1%3a4.4.38-1build1_armhf.deb ... 308s Unpacking libcrypt-dev:armhf (1:4.4.38-1build1) ... 308s Selecting previously unselected package rpcsvc-proto. 308s Preparing to unpack .../08-rpcsvc-proto_1.4.3-1_armhf.deb ... 308s Unpacking rpcsvc-proto (1.4.3-1) ... 308s Selecting previously unselected package libc6-dev:armhf. 308s Preparing to unpack .../09-libc6-dev_2.42-2ubuntu2_armhf.deb ... 308s Unpacking libc6-dev:armhf (2.42-2ubuntu2) ... 308s Selecting previously unselected package libisl23:armhf. 308s Preparing to unpack .../10-libisl23_0.27-1_armhf.deb ... 308s Unpacking libisl23:armhf (0.27-1) ... 308s Selecting previously unselected package libmpc3:armhf. 308s Preparing to unpack .../11-libmpc3_1.3.1-2_armhf.deb ... 308s Unpacking libmpc3:armhf (1.3.1-2) ... 308s Selecting previously unselected package cpp-15-arm-linux-gnueabihf. 308s Preparing to unpack .../12-cpp-15-arm-linux-gnueabihf_15.2.0-7ubuntu1_armhf.deb ... 308s Unpacking cpp-15-arm-linux-gnueabihf (15.2.0-7ubuntu1) ... 308s Selecting previously unselected package cpp-15. 308s Preparing to unpack .../13-cpp-15_15.2.0-7ubuntu1_armhf.deb ... 308s Unpacking cpp-15 (15.2.0-7ubuntu1) ... 308s Selecting previously unselected package cpp-arm-linux-gnueabihf. 308s Preparing to unpack .../14-cpp-arm-linux-gnueabihf_4%3a15.2.0-4ubuntu1_armhf.deb ... 308s Unpacking cpp-arm-linux-gnueabihf (4:15.2.0-4ubuntu1) ... 308s Selecting previously unselected package cpp. 308s Preparing to unpack .../15-cpp_4%3a15.2.0-4ubuntu1_armhf.deb ... 308s Unpacking cpp (4:15.2.0-4ubuntu1) ... 308s Selecting previously unselected package libcc1-0:armhf. 308s Preparing to unpack .../16-libcc1-0_15.2.0-7ubuntu1_armhf.deb ... 308s Unpacking libcc1-0:armhf (15.2.0-7ubuntu1) ... 308s Selecting previously unselected package libgomp1:armhf. 308s Preparing to unpack .../17-libgomp1_15.2.0-7ubuntu1_armhf.deb ... 308s Unpacking libgomp1:armhf (15.2.0-7ubuntu1) ... 309s Selecting previously unselected package libasan8:armhf. 309s Preparing to unpack .../18-libasan8_15.2.0-7ubuntu1_armhf.deb ... 309s Unpacking libasan8:armhf (15.2.0-7ubuntu1) ... 309s Selecting previously unselected package libubsan1:armhf. 309s Preparing to unpack .../19-libubsan1_15.2.0-7ubuntu1_armhf.deb ... 309s Unpacking libubsan1:armhf (15.2.0-7ubuntu1) ... 309s Selecting previously unselected package libgcc-15-dev:armhf. 309s Preparing to unpack .../20-libgcc-15-dev_15.2.0-7ubuntu1_armhf.deb ... 309s Unpacking libgcc-15-dev:armhf (15.2.0-7ubuntu1) ... 309s Selecting previously unselected package gcc-15-arm-linux-gnueabihf. 309s Preparing to unpack .../21-gcc-15-arm-linux-gnueabihf_15.2.0-7ubuntu1_armhf.deb ... 309s Unpacking gcc-15-arm-linux-gnueabihf (15.2.0-7ubuntu1) ... 309s Selecting previously unselected package gcc-15. 309s Preparing to unpack .../22-gcc-15_15.2.0-7ubuntu1_armhf.deb ... 309s Unpacking gcc-15 (15.2.0-7ubuntu1) ... 310s Selecting previously unselected package gcc-arm-linux-gnueabihf. 310s Preparing to unpack .../23-gcc-arm-linux-gnueabihf_4%3a15.2.0-4ubuntu1_armhf.deb ... 310s Unpacking gcc-arm-linux-gnueabihf (4:15.2.0-4ubuntu1) ... 310s Selecting previously unselected package gcc. 310s Preparing to unpack .../24-gcc_4%3a15.2.0-4ubuntu1_armhf.deb ... 310s Unpacking gcc (4:15.2.0-4ubuntu1) ... 310s Selecting previously unselected package libstdc++-15-dev:armhf. 310s Preparing to unpack .../25-libstdc++-15-dev_15.2.0-7ubuntu1_armhf.deb ... 310s Unpacking libstdc++-15-dev:armhf (15.2.0-7ubuntu1) ... 310s Selecting previously unselected package g++-15-arm-linux-gnueabihf. 310s Preparing to unpack .../26-g++-15-arm-linux-gnueabihf_15.2.0-7ubuntu1_armhf.deb ... 310s Unpacking g++-15-arm-linux-gnueabihf (15.2.0-7ubuntu1) ... 310s Selecting previously unselected package g++-15. 310s Preparing to unpack .../27-g++-15_15.2.0-7ubuntu1_armhf.deb ... 310s Unpacking g++-15 (15.2.0-7ubuntu1) ... 310s Selecting previously unselected package g++-arm-linux-gnueabihf. 310s Preparing to unpack .../28-g++-arm-linux-gnueabihf_4%3a15.2.0-4ubuntu1_armhf.deb ... 310s Unpacking g++-arm-linux-gnueabihf (4:15.2.0-4ubuntu1) ... 310s Selecting previously unselected package g++. 310s Preparing to unpack .../29-g++_4%3a15.2.0-4ubuntu1_armhf.deb ... 310s Unpacking g++ (4:15.2.0-4ubuntu1) ... 310s Selecting previously unselected package build-essential. 310s Preparing to unpack .../30-build-essential_12.12ubuntu1_armhf.deb ... 310s Unpacking build-essential (12.12ubuntu1) ... 310s Selecting previously unselected package libdebhelper-perl. 310s Preparing to unpack .../31-libdebhelper-perl_13.24.2ubuntu1_all.deb ... 310s Unpacking libdebhelper-perl (13.24.2ubuntu1) ... 310s Selecting previously unselected package libtool. 310s Preparing to unpack .../32-libtool_2.5.4-7_all.deb ... 310s Unpacking libtool (2.5.4-7) ... 311s Selecting previously unselected package dh-autoreconf. 311s Preparing to unpack .../33-dh-autoreconf_21_all.deb ... 311s Unpacking dh-autoreconf (21) ... 311s Selecting previously unselected package libarchive-zip-perl. 311s Preparing to unpack .../34-libarchive-zip-perl_1.68-1_all.deb ... 311s Unpacking libarchive-zip-perl (1.68-1) ... 311s 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unselected package iconx. 311s Preparing to unpack .../46-iconx_9.5.25a-2_armhf.deb ... 311s Unpacking iconx (9.5.25a-2) ... 311s Selecting previously unselected package libexpat1-dev:armhf. 311s Preparing to unpack .../47-libexpat1-dev_2.7.3-1_armhf.deb ... 311s Unpacking libexpat1-dev:armhf (2.7.3-1) ... 311s Selecting previously unselected package libjs-jquery. 311s Preparing to unpack .../48-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 311s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 311s Selecting previously unselected package libjs-underscore. 311s Preparing to unpack .../49-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 311s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 312s Selecting previously unselected package libjs-sphinxdoc. 312s Preparing to unpack .../50-libjs-sphinxdoc_8.2.3-1ubuntu2_all.deb ... 312s Unpacking libjs-sphinxdoc (8.2.3-1ubuntu2) ... 312s Selecting previously unselected package libpython3.13:armhf. 312s Preparing to unpack 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.../56-pybuild-plugin-autopkgtest_6.20250414_all.deb ... 312s Unpacking pybuild-plugin-autopkgtest (6.20250414) ... 312s Selecting previously unselected package python3-all. 312s Preparing to unpack .../57-python3-all_3.13.7-1_armhf.deb ... 312s Unpacking python3-all (3.13.7-1) ... 312s Selecting previously unselected package python3.13-dev. 312s Preparing to unpack .../58-python3.13-dev_3.13.9-1_armhf.deb ... 312s Unpacking python3.13-dev (3.13.9-1) ... 312s Selecting previously unselected package python3-dev. 312s Preparing to unpack .../59-python3-dev_3.13.7-1_armhf.deb ... 312s Unpacking python3-dev (3.13.7-1) ... 312s Selecting previously unselected package python3-all-dev. 312s Preparing to unpack .../60-python3-all-dev_3.13.7-1_armhf.deb ... 312s Unpacking python3-all-dev (3.13.7-1) ... 312s Selecting previously unselected package python3-iniconfig. 312s Preparing to unpack .../61-python3-iniconfig_2.1.0-1_all.deb ... 312s Unpacking python3-iniconfig (2.1.0-1) ... 312s Selecting previously unselected package python3-pluggy. 312s Preparing to unpack .../62-python3-pluggy_1.6.0-1_all.deb ... 312s Unpacking python3-pluggy (1.6.0-1) ... 312s Selecting previously unselected package python3-pytest. 312s Preparing to unpack .../63-python3-pytest_8.3.5-2_all.deb ... 312s Unpacking python3-pytest (8.3.5-2) ... 313s Selecting previously unselected package tex-common. 313s Preparing to unpack .../64-tex-common_6.19_all.deb ... 313s Unpacking tex-common (6.19) ... 313s Selecting previously unselected package noweb. 313s Preparing to unpack .../65-noweb_2.13-2_armhf.deb ... 313s Unpacking noweb (2.13-2) ... 313s Setting up libpython3.13:armhf (3.13.9-1) ... 313s Setting up dh-python (6.20250414) ... 313s Setting up python3-iniconfig (2.1.0-1) ... 313s Setting up libxpm4:armhf (1:3.5.17-1build2) ... 313s Setting up libarchive-zip-perl (1.68-1) ... 313s Setting up libdebhelper-perl (13.24.2ubuntu1) ... 313s Setting up linux-libc-dev:armhf (6.17.0-5.5) ... 313s Setting up m4 (1.4.20-2) ... 313s Setting up python3-all (3.13.7-1) ... 313s Setting up libgomp1:armhf (15.2.0-7ubuntu1) ... 313s Setting up libdw1t64:armhf (0.194-1) ... 313s Setting up tex-common (6.19) ... 313s update-language: texlive-base not installed and configured, doing nothing! 313s Setting up autotools-dev (20240727.1) ... 313s Setting up rpcsvc-proto (1.4.3-1) ... 313s Setting up libmpc3:armhf (1.3.1-2) ... 313s Setting up autopoint (0.23.1-2build2) ... 313s Setting up autoconf (2.72-3.1ubuntu1) ... 313s Setting up python3-pluggy (1.6.0-1) ... 314s Setting up libubsan1:armhf (15.2.0-7ubuntu1) ... 314s Setting up dwz (0.16-2) ... 314s Setting up libcrypt-dev:armhf (1:4.4.38-1build1) ... 314s Setting up libasan8:armhf (15.2.0-7ubuntu1) ... 314s Setting up debugedit (1:5.2-3) ... 314s Setting up iconx (9.5.25a-2) ... 314s Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 314s Setting up libisl23:armhf (0.27-1) ... 314s Setting up libc-dev-bin (2.42-2ubuntu2) ... 314s Setting up cpp-15-arm-linux-gnueabihf (15.2.0-7ubuntu1) ... 314s Setting up noweb (2.13-2) ... 314s Setting up libcc1-0:armhf (15.2.0-7ubuntu1) ... 314s Setting up cpp-arm-linux-gnueabihf (4:15.2.0-4ubuntu1) ... 314s Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 314s Setting up automake (1:1.18.1-2) ... 314s update-alternatives: using /usr/bin/automake-1.18 to provide /usr/bin/automake (automake) in auto mode 314s Setting up libfile-stripnondeterminism-perl (1.15.0-1) ... 314s Setting up gettext (0.23.1-2build2) ... 314s Setting up libgcc-15-dev:armhf (15.2.0-7ubuntu1) ... 314s Setting up gcc-15-arm-linux-gnueabihf (15.2.0-7ubuntu1) ... 314s Setting up python3-pytest (8.3.5-2) ... 314s Setting up intltool-debian (0.35.0+20060710.6) ... 314s Setting up libjs-sphinxdoc (8.2.3-1ubuntu2) ... 314s Setting up dh-strip-nondeterminism (1.15.0-1) ... 314s Setting up cpp-15 (15.2.0-7ubuntu1) ... 314s Setting up cpp (4:15.2.0-4ubuntu1) ... 314s Setting up libc6-dev:armhf (2.42-2ubuntu2) ... 314s Setting up gcc-arm-linux-gnueabihf (4:15.2.0-4ubuntu1) ... 314s Setting up po-debconf (1.0.21+nmu1) ... 314s Setting up gcc-15 (15.2.0-7ubuntu1) ... 314s Setting up libstdc++-15-dev:armhf (15.2.0-7ubuntu1) ... 314s Setting up libexpat1-dev:armhf (2.7.3-1) ... 314s Setting up zlib1g-dev:armhf (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 314s Setting up libtool (2.5.4-7) ... 314s Setting up g++-15-arm-linux-gnueabihf (15.2.0-7ubuntu1) ... 314s Setting up gcc (4:15.2.0-4ubuntu1) ... 314s Setting up dh-autoreconf (21) ... 314s Setting up libpython3.13-dev:armhf (3.13.9-1) ... 314s Setting up g++-15 (15.2.0-7ubuntu1) ... 314s Setting up g++-arm-linux-gnueabihf (4:15.2.0-4ubuntu1) ... 314s Setting up libpython3-dev:armhf (3.13.7-1) ... 314s Setting up python3.13-dev (3.13.9-1) ... 314s Setting up debhelper (13.24.2ubuntu1) ... 314s Setting up libpython3-all-dev:armhf (3.13.7-1) ... 314s Setting up python3-dev (3.13.7-1) ... 314s Setting up g++ (4:15.2.0-4ubuntu1) ... 314s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 314s Setting up build-essential (12.12ubuntu1) ... 314s Setting up python3-all-dev (3.13.7-1) ... 314s Setting up pybuild-plugin-autopkgtest (6.20250414) ... 314s Processing triggers for install-info (7.2-5) ... 315s Processing triggers for libc-bin (2.42-2ubuntu2) ... 315s Processing triggers for man-db (2.13.1-1) ... 324s autopkgtest [03:03:40]: test pybuild-autopkgtest: pybuild-autopkgtest 324s autopkgtest [03:03:40]: test pybuild-autopkgtest: [----------------------- 327s pybuild-autopkgtest 327s I: pybuild base:311: cd /tmp/autopkgtest.p0AMM6/autopkgtest_tmp/build; python3.13 -m pytest -v TestPyCIFRW.py 327s ============================= test session starts ============================== 327s platform linux -- Python 3.13.9, pytest-8.3.5, pluggy-1.6.0 -- /usr/bin/python3.13 327s cachedir: .pytest_cache 327s rootdir: /tmp/autopkgtest.p0AMM6/autopkgtest_tmp/build 327s plugins: typeguard-4.4.2 328s collecting ... collected 182 items 328s 328s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 328s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 328s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 328s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 328s TestPyCIFRW.py::BasicUtilitiesTestCase::testManyLineEndings PASSED [ 2%] 328s TestPyCIFRW.py::BasicUtilitiesTestCase::testOptionalBreak PASSED [ 3%] 328s TestPyCIFRW.py::BasicUtilitiesTestCase::testPlainLineFolding PASSED [ 3%] 328s TestPyCIFRW.py::BasicUtilitiesTestCase::testPreWrappedFolding PASSED [ 4%] 328s TestPyCIFRW.py::BasicUtilitiesTestCase::testPrefixAndFold PASSED [ 4%] 328s TestPyCIFRW.py::BasicUtilitiesTestCase::testRemoveIndent PASSED [ 5%] 328s TestPyCIFRW.py::BasicUtilitiesTestCase::testReverseIndent PASSED [ 6%] 328s TestPyCIFRW.py::BasicUtilitiesTestCase::testStarList PASSED [ 6%] 328s TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness PASSED [ 7%] 328s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrailingBackslash PASSED [ 7%] 328s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrickyFoldingRemoval PASSED [ 8%] 328s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 328s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 328s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 328s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 328s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 328s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 328s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 328s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 328s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 328s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 328s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 328s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 328s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 328s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 328s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 328s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 328s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 328s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 328s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 328s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 328s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 328s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 328s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 328s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 328s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 328s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 328s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 328s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 328s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 328s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 328s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 328s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 328s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 328s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 328s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 328s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 328s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 328s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 328s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 328s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 328s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 328s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 328s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut PASSED [ 31%] 328s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning PASSED [ 32%] 328s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame PASSED [ 32%] 328s TestPyCIFRW.py::FileWriteTestCase::testDupName PASSED [ 33%] 328s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict PASSED [ 34%] 328s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut PASSED [ 34%] 328s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock PASSED [ 35%] 328s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData PASSED [ 35%] 328s TestPyCIFRW.py::FileWriteTestCase::testItemChange PASSED [ 36%] 328s TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut PASSED [ 36%] 328s TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut PASSED [ 37%] 328s TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut PASSED [ 37%] 328s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut PASSED [ 38%] 328s TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead PASSED [ 39%] 328s TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol PASSED [ 39%] 328s TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace PASSED [ 40%] 328s TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter PASSED [ 40%] 328s TestPyCIFRW.py::FileWriteTestCase::testStringInOut PASSED [ 41%] 328s TestPyCIFRW.py::FileWriteTestCase::testWrongLoop PASSED [ 41%] 328s TestPyCIFRW.py::SimpleWriteTestCase::testLong PASSED [ 42%] 328s TestPyCIFRW.py::SimpleWriteTestCase::testNDString PASSED [ 42%] 328s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray PASSED [ 43%] 328s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop PASSED [ 43%] 328s TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 328s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 328s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 328s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 328s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 328s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 328s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 328s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 328s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 328s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 328s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 328s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 328s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 328s TestPyCIFRW.py::ParentChildTestCase::testGetChildrenwithParent PASSED [ 51%] 328s TestPyCIFRW.py::ParentChildTestCase::testGetParent PASSED [ 52%] 328s TestPyCIFRW.py::ParentChildTestCase::testGoodRead PASSED [ 52%] 328s TestPyCIFRW.py::ParentChildTestCase::testRename1 PASSED [ 53%] 328s TestPyCIFRW.py::ParentChildTestCase::testRename2 PASSED [ 53%] 328s TestPyCIFRW.py::ParentChildTestCase::testSetParent PASSED [ 54%] 328s TestPyCIFRW.py::ParentChildTestCase::testUnlock PASSED [ 54%] 328s TestPyCIFRW.py::DDLmTestCase::testRoundTrip PASSED [ 55%] 328s TestPyCIFRW.py::DDLmTestCase::testTables PASSED [ 56%] 328s TestPyCIFRW.py::DDLmTestCase::testTables2 PASSED [ 56%] 328s TestPyCIFRW.py::DDLmTestCase::testTables3 PASSED [ 57%] 328s TestPyCIFRW.py::DDLmTestCase::testTripleQuote PASSED [ 57%] 328s TestPyCIFRW.py::DDLmTestCase::testUnNest PASSED [ 58%] 328s TestPyCIFRW.py::DDLmTestCase::testgood PASSED [ 58%] 328s TestPyCIFRW.py::DDLmTestCase::testold PASSED [ 59%] 333s TestPyCIFRW.py::DDLmImportCase::testHeavyImport PASSED [ 59%] 340s TestPyCIFRW.py::DDLmImportCase::testLightFullImport PASSED [ 60%] 344s TestPyCIFRW.py::DDLmImportCase::testLightImport PASSED [ 60%] 344s TestPyCIFRW.py::DictTestCase::testAllChildren PASSED [ 61%] 344s TestPyCIFRW.py::DictTestCase::testCategoryRename PASSED [ 62%] 345s TestPyCIFRW.py::DictTestCase::testChangeCategoryCategory PASSED [ 62%] 345s TestPyCIFRW.py::DictTestCase::testChangeItemCategory PASSED [ 63%] 345s TestPyCIFRW.py::DictTestCase::testChangeName PASSED [ 63%] 345s TestPyCIFRW.py::DictTestCase::testDanglerChildren PASSED [ 64%] 345s TestPyCIFRW.py::DictTestCase::testDanglers PASSED [ 64%] 345s TestPyCIFRW.py::DictTestCase::testDeleteCategory PASSED [ 65%] 346s TestPyCIFRW.py::DictTestCase::testDeleteDefinition PASSED [ 65%] 346s TestPyCIFRW.py::DictTestCase::testFunnyLayout PASSED [ 66%] 346s TestPyCIFRW.py::DictTestCase::testNewCategory PASSED [ 67%] 346s TestPyCIFRW.py::DictTestCase::testNewDanglerCat PASSED [ 67%] 346s TestPyCIFRW.py::DictTestCase::testNewDanglerDef PASSED [ 68%] 346s TestPyCIFRW.py::DictTestCase::testNewDefinition PASSED [ 68%] 346s TestPyCIFRW.py::DictTestCase::testSemanticChildren PASSED [ 69%] 347s TestPyCIFRW.py::DictTestCase::testWriteDic PASSED [ 69%] 347s TestPyCIFRW.py::DictTestCase::testdot PASSED [ 70%] 347s TestPyCIFRW.py::DictTestCase::testnum_and_esd PASSED [ 70%] 347s TestPyCIFRW.py::DDLmValueTestCase::testListConversion PASSED [ 71%] 347s TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion PASSED [ 71%] 347s TestPyCIFRW.py::DDLmValueTestCase::testSimpleListConversion PASSED [ 72%] 347s TestPyCIFRW.py::DDLmValueTestCase::testSingleConversion PASSED [ 73%] 347s TestPyCIFRW.py::DDLmValueTestCase::testTypeInterpretation PASSED [ 73%] 347s TestPyCIFRW.py::DDLmValueTestCase::testValuesReturned PASSED [ 74%] 347s TestPyCIFRW.py::DDL1TestCase::testItemEnum PASSED [ 74%] 348s TestPyCIFRW.py::DDL1TestCase::testItemEsd PASSED [ 75%] 349s TestPyCIFRW.py::DDL1TestCase::testItemLooping PASSED [ 75%] 349s TestPyCIFRW.py::DDL1TestCase::testItemRange PASSED [ 76%] 350s TestPyCIFRW.py::DDL1TestCase::testItemType PASSED [ 76%] 350s TestPyCIFRW.py::DDL1TestCase::testListReference PASSED [ 77%] 351s TestPyCIFRW.py::DDL1TestCase::testParentChild PASSED [ 78%] 352s TestPyCIFRW.py::DDL1TestCase::testReport PASSED [ 78%] 352s TestPyCIFRW.py::DDL1TestCase::testUniqueness PASSED [ 79%] 353s TestPyCIFRW.py::DDL1TestCase::testUnknownItem PASSED [ 79%] 354s TestPyCIFRW.py::DDLmDicTestCase::testMandatory PASSED [ 80%] 354s TestPyCIFRW.py::DDLmDicTestCase::testNotMissingKey PASSED [ 80%] 355s TestPyCIFRW.py::DDLmDicTestCase::testProhibited PASSED [ 81%] 355s TestPyCIFRW.py::DDLmDicTestCase::testUnKeyed PASSED [ 81%] 356s TestPyCIFRW.py::DDLmDicTestCase::testUnlooped PASSED [ 82%] 356s TestPyCIFRW.py::DDLmDicTestCase::testWrongLoop PASSED [ 82%] 356s TestPyCIFRW.py::FakeDicTestCase::testTypeConstruct PASSED [ 83%] 359s TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias PASSED [ 84%] 366s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod PASSED [ 84%] 368s TestPyCIFRW.py::DicEvalTestCase::testCellVolume PASSED [ 85%] 370s TestPyCIFRW.py::DicEvalTestCase::testDensity PASSED [ 85%] 373s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem PASSED [ 86%] 376s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 380s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias PASSED [ 87%] 383s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 387s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 390s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 393s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 396s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 399s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 399s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 402s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 405s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 408s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter PASSED [ 92%] 412s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback PASSED [ 93%] 415s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 418s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 421s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 424s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 428s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 431s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 435s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 438s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 441s TestPyCIFRW.py::DicStructureTestCase::testPullBack PASSED [ 98%] 444s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 447s TestPyCIFRW.py::DicStructureTestCase::testTextFilter PASSED [ 99%] 447s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 447s 447s =============================== warnings summary =============================== 447s TestPyCIFRW.py: 18 warnings 447s :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. 447s 447s TestPyCIFRW.py: 10196 warnings 447s /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. 447s return numpy.matrix(input_arg),True 447s 447s TestPyCIFRW.py: 4975 warnings 447s /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. 447s return matrix(data, dtype=dtype, copy=False) 447s 447s TestPyCIFRW.py: 20 warnings 447s :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. 447s 447s -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html 447s ==== 179 passed, 1 skipped, 2 xfailed, 15209 warnings in 120.08s (0:02:00) ===== 448s autopkgtest [03:05:44]: test pybuild-autopkgtest: -----------------------] 453s pybuild-autopkgtest PASS 453s autopkgtest [03:05:49]: test pybuild-autopkgtest: - - - - - - - - - - results - - - - - - - - - - 457s autopkgtest [03:05:53]: @@@@@@@@@@@@@@@@@@@@ summary 457s command1 PASS 457s pybuild-autopkgtest PASS