# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/37335b09-23d8-4bef-aa47-d220e3531494/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for ErPO4 / I4_1/amd (141) / materials id 4006](https://mdr.nims.go.jp/datasets/1f812fb8-b03f-4553-9352-3f3ad3bafbb0) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: P # 9 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 - symbol: Er # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 - symbol: Er # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.146577170730836, 0.167755796853145 ] # a* - [ 0.146577170730836, 0.000000000000000, 0.167755796853145 ] # b* - [ 0.146577170730836, 0.146577170730836, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.822344809999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.822344809999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.961045870000000 ] # c points: - symbol: O # 1 coordinates: [ 0.676797589999999, 0.500000000000000, 0.662668849999996 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 11 coordinates: [ 0.000000000000000, 0.676797589999999, 0.412668849999996 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.823202410000001, 0.000000000000000, 0.162668849999996 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.676797589999999, 0.337331150000004 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.823202410000001, 0.500000000000000, 0.087331150000004 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.676797589999999, 0.000000000000000, 0.587331150000004 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.323202410000001, 0.337331150000004 ] mass: 15.999400 reduced_to: 8 - symbol: P # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 18 - symbol: Er # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 21 - symbol: Er # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 22 - symbol: Er # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 21 - symbol: Er # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 22supercell: lattice: - [ 6.822344809999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.822344809999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.922091740000001 ] # c points: - symbol: O # 1 coordinates: [ 0.676797589999999, 0.500000000000000, 0.331334424999998 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.676797589999999, 0.500000000000000, 0.831334424999998 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.323202410000001, 0.206334424999998 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.323202410000001, 0.706334424999998 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.176797589999999, 0.456334424999998 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.176797589999999, 0.956334424999998 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.323202410000001, 0.500000000000000, 0.331334424999998 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.323202410000001, 0.500000000000000, 0.831334424999998 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.176797589999999, 0.418665575000002 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.176797589999999, 0.918665575000002 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.323202410000001, 0.000000000000000, 0.293665575000002 ] mass: 15.999400 reduced_to: 11 - 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symbol: O # 30 coordinates: [ 0.676797589999999, 0.000000000000000, 0.793665575000002 ] mass: 15.999400 reduced_to: 13 - symbol: O # 31 coordinates: [ 0.500000000000000, 0.323202410000001, 0.168665575000002 ] mass: 15.999400 reduced_to: 15 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.323202410000001, 0.668665575000002 ] mass: 15.999400 reduced_to: 15 - symbol: P # 33 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 35 - symbol: Er # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 41 - symbol: Er # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 41 - symbol: Er # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 167.259000 reduced_to: 43 - symbol: Er # 44 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 167.259000 reduced_to: 43 - symbol: Er # 45 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 41 - symbol: Er # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 41 - symbol: Er # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 167.259000 reduced_to: 43 - symbol: Er # 48 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 167.259000 reduced_to: 43nac: born_effective_charge: - # 1 (O) - [ -2.562357430000000, 0.000000000000000, -0.530166250000000 ] - [ 0.000000000000000, -1.025584330000000, 0.000000000000000 ] - [ -0.469011320000000, 0.000000000000000, -2.128138928333334 ] - # 2 (O) - [ -1.025584330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.562357430000000, 0.530166250000000 ] - [ 0.000000000000000, 0.469011320000000, -2.128138928333334 ] - # 3 (O) - [ -1.025584330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.562357430000000, -0.530166250000000 ] - [ 0.000000000000000, -0.469011320000000, -2.128138928333334 ] - # 4 (O) - [ -2.562357430000000, 0.000000000000000, 0.530166250000000 ] - [ 0.000000000000000, -1.025584330000000, 0.000000000000000 ] - [ 0.469011320000000, 0.000000000000000, -2.128138928333334 ] - # 5 (O) - [ -1.025584330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.562357430000000, 0.530166250000000 ] - [ 0.000000000000000, 0.469011320000000, -2.128138928333334 ] - # 6 (O) - [ -2.562357430000000, 0.000000000000000, -0.530166250000000 ] - [ 0.000000000000000, -1.025584330000000, 0.000000000000000 ] - [ -0.469011320000000, 0.000000000000000, -2.128138928333334 ] - # 7 (O) - [ -2.562357430000000, 0.000000000000000, 0.530166250000000 ] - [ 0.000000000000000, -1.025584330000000, 0.000000000000000 ] - [ 0.469011320000000, 0.000000000000000, -2.128138928333334 ] - # 8 (O) - [ -1.025584330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.562357430000000, -0.530166250000000 ] - [ 0.000000000000000, -0.469011320000000, -2.128138928333334 ] - # 9 (P) - [ 3.342883570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.342883570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.363785511666666 ] - # 10 (P) - [ 3.342883570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.342883570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.363785511666666 ] - # 11 (Er) - [ 3.832999950000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.832999950000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.148770201666666 ] - # 12 (Er) - [ 3.832999950000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.832999950000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.148770201666666 ] dielectric_constant: - [ 3.210384920000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.210384920000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.595134410000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0111124422644454, -0.0248787689153637, 0.0125523099139281 ] - [ 0.0286883487474138, -0.0068224933021352, 0.0055165416058504 ] - [ 0.0268654989720120, -0.0032522605107663, 0.0129486588708998 ] - [ -0.0118917796034064, 0.0206960196222577, 0.0181730666003053 ] - [ -0.0176356639380497, 0.0123313757252648, -0.0209026440955809 ] - 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# 35 - [ 0.1990372900000000, -0.2127150900000000, 0.0170712700000000 ] - [ 0.3890196400000000, -0.2206529100000000, 0.3188214800000000 ] - [ 0.0517637800000000, -0.6995486000000000, 0.7950828700000000 ] - [ -0.1077766800000000, 0.5999148700000000, -0.4031800400000000 ] - [ -0.0183860000000000, 0.2080812100000000, 0.0581269700000000 ] - [ 0.3931037100000000, 0.0295588700000000, -0.0993452300000000 ] - [ -1.2444237700000000, -0.1286460300000000, 0.7372630700000000 ] - [ -0.5259294000000000, -0.0932221500000000, 0.8278103600000000 ] - [ 0.2057366800000000, 0.0516248100000000, -0.2682633700000000 ] - [ -0.1348655600000000, 1.2995052299999998, -0.8688471500000000 ] - [ -0.7945678199999999, -0.0078517700000000, -0.5772784900000000 ] - [ 0.9154550200000000, -0.0189486300000000, 0.2857246700000000 ] - [ 0.6318185200000001, 0.2269063900000000, -0.3547636500000000 ] - [ -1.0377739399999999, 0.1189492000000000, 0.2108411500000000 ] - [ 0.1410312600000000, -0.5157790600000001, 0.1026315900000000 ] - 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[ -0.1074501100000000, 0.1445212200000000, -0.4327977000000000 ] - [ 0.0308557100000000, 0.5317690000000000, 0.0940061700000000 ] - # 154 - [ -0.0669501700000000, -0.0513777800000000, -0.3635904200000000 ] - [ 0.5667606200000000, 0.1486345200000000, 0.6896692799999999 ] - [ -0.0112199500000000, 0.2978538200000000, 0.0817094600000000 ] - [ -0.1337747000000000, 0.2573240700000000, -0.2486261300000000 ] - [ -0.0724428100000000, -0.1220784800000000, 0.1098992400000000 ] - [ -0.1461277100000000, -0.1528594200000000, -0.9125467700000000 ] - [ 0.8267798100000000, -0.1786782600000000, -0.4753106700000000 ] - [ 0.5380185700000000, 0.1083184500000000, 0.1001517700000000 ] - [ -0.3133246000000000, -0.3940841700000000, 0.4866224800000000 ] - [ -0.0354395800000000, -0.4597041500000000, 0.0917518200000000 ] - [ 0.0616638900000000, 0.1223125900000000, 0.6795316200000000 ] - [ 0.0068955900000000, 0.1392122000000000, -0.4170338300000000 ] - [ 1.2374136200000001, 0.0905576900000000, -0.5730398400000001 ] - 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