# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/c483304b-85ff-4823-801b-8930f56867d0/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 NaSr4(BN2)3 / Im-3m (229) / materials id 10811](https://mdr.nims.go.jp/datasets/55c6a9f7-7704-4670-a3d9-48e7167462c4) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Im-3m" number: 229 Hall_symbol: "-I 4 2 3"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, 1 ]primitive_cell: lattice: - [ -3.748297850000000, 3.748297850000000, 3.748297850000000 ] # a - [ 3.748297850000000, -3.748297850000000, 3.748297850000000 ] # b - [ 3.748297850000000, 3.748297850000000, -3.748297850000000 ] # c points: - symbol: B # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 - symbol: N # 4 coordinates: [ 0.000000000000000, 0.320472194277539, 0.320472194277539 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.000000000000000, 0.679527805722461, 0.679527805722461 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.320472194277539, 0.000000000000000, 0.320472194277539 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.679527805722461, 0.000000000000000, 0.679527805722461 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.679527805722461, 0.679527805722461, 0.000000000000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.320472194277539, 0.320472194277539, 0.000000000000000 ] mass: 14.006700 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.133393881705532, 0.133393881705532 ] # a* - [ 0.133393881705532, 0.000000000000000, 0.133393881705532 ] # b* - [ 0.133393881705532, 0.133393881705532, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.496595700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.496595700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.496595700000000 ] # c points: - symbol: B # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: N # 7 coordinates: [ 0.320472194277539, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.679527805722461, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.320472194277539, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.000000000000000, 0.679527805722461, 0.000000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.679527805722461 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.320472194277539 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.820472194277539, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 14 coordinates: [ 0.179527805722461, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 15 coordinates: [ 0.500000000000000, 0.820472194277539, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.500000000000000, 0.179527805722461, 0.500000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.179527805722461 ] mass: 14.006700 reduced_to: 11 - symbol: N # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.820472194277539 ] mass: 14.006700 reduced_to: 12 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 24 - symbol: Sr # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 26 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 27 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 28 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 24supercell: lattice: - [ 7.496595700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.496595700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.496595700000000 ] # c points: - symbol: B # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: N # 7 coordinates: [ 0.320472194277539, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.679527805722461, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.320472194277539, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.000000000000000, 0.679527805722461, 0.000000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.679527805722461 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.320472194277539 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.820472194277539, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 14 coordinates: [ 0.179527805722461, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 15 coordinates: [ 0.500000000000000, 0.820472194277539, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.500000000000000, 0.179527805722461, 0.500000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.179527805722461 ] mass: 14.006700 reduced_to: 11 - symbol: N # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.820472194277539 ] mass: 14.006700 reduced_to: 12 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 24 - symbol: Sr # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 26 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 27 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 28 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 24nac: born_effective_charge: - # 1 (B) - [ -0.470207200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.002802720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.470207200000000 ] - # 2 (B) - [ 3.002802720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.470207200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.470207200000000 ] - # 3 (B) - [ -0.470207200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.470207200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.002802720000000 ] - # 4 (N) - [ -2.893823929999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.853882150000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.853882150000002 ] - # 5 (N) - [ -2.893823929999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.853882150000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.853882150000002 ] - # 6 (N) - [ -1.853882150000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.893823929999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.853882150000002 ] - # 7 (N) - [ -1.853882150000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.893823929999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.853882150000002 ] - # 8 (N) - [ -1.853882150000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.853882150000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.893823929999997 ] - # 9 (N) - [ -1.853882150000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.853882150000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.893823929999997 ] - # 10 (Na) - [ 1.200782579999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.200782579999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.200782579999998 ] - # 11 (Sr) - [ 2.485001390000002, 0.083534070000000, -0.083534070000000 ] - [ 0.083534070000000, 2.485001390000002, 0.083534070000000 ] - [ -0.083534070000000, 0.083534070000000, 2.485001390000002 ] - # 12 (Sr) - [ 2.485001390000002, -0.083534070000000, -0.083534070000000 ] - [ -0.083534070000000, 2.485001390000002, -0.083534070000000 ] - [ -0.083534070000000, -0.083534070000000, 2.485001390000002 ] - # 13 (Sr) - [ 2.485001390000002, -0.083534070000000, 0.083534070000000 ] - [ -0.083534070000000, 2.485001390000002, 0.083534070000000 ] - [ 0.083534070000000, 0.083534070000000, 2.485001390000002 ] - # 14 (Sr) - [ 2.485001390000002, 0.083534070000000, 0.083534070000000 ] - [ 0.083534070000000, 2.485001390000002, -0.083534070000000 ] - [ 0.083534070000000, -0.083534070000000, 2.485001390000002 ] dielectric_constant: - [ 4.202647630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.202647630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.202647630000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0028499737374461, -0.0079601681970909, -0.0053397913788733 ] - [ -0.0017249352613198, 0.0076915961037171, 0.0061533688107849 ] - [ 0.0056002836224367, 0.0082660770827803, 0.0005556914699736 ] - [ 0.0075066018744493, 0.0041403607261076, 0.0051486251908855 ] - [ 0.0018816218677614, 0.0063584193116336, 0.0074853191651530 ] - [ 0.0089813868975574, -0.0043271354640030, 0.0007814013517725 ] - 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[ -0.0019385479318606, -0.0074867963399503, 0.0063395514415443 ] - [ -0.0083336861869349, 0.0041071302173390, 0.0036988046603614 ] - [ 0.0017710238197777, -0.0080736463031257, 0.0056284731501363 ] - [ 0.0006820932760899, 0.0069763773109890, 0.0071319638513828 ] - [ 0.0082663916810169, 0.0054805037821397, -0.0012770461502884 ] - [ -0.0083102427960920, 0.0039264563608454, -0.0039398991251526 ] - # 2 - [ 0.0077474966554573, -0.0054969818420416, 0.0031240176379052 ] - [ 0.0021436295545900, 0.0000123026923779, -0.0097675330036017 ] - [ 0.0018787092234643, -0.0043029928042603, 0.0088291961457516 ] - [ -0.0011994589670787, 0.0021217406166207, 0.0096984284779585 ] - [ -0.0087985347690267, -0.0044854029980283, 0.0015706514137474 ] - [ -0.0088104716918681, 0.0045832505116781, -0.0011702150716827 ] - [ 0.0057288930911691, 0.0053841197454067, -0.0061798898466783 ] - [ -0.0099729992547136, 0.0003201251049904, -0.0006609128404239 ] - [ 0.0024059676148617, 0.0090154702237222, 0.0035961947223997 ] - [ -0.0025267955976174, 0.0095692512573748, -0.0014299420901183 ] - 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[ 0.0073707894038393, 0.0039024037232796, -0.0055174911639969 ] - [ 0.0015082220970614, -0.0076158687394258, -0.0063026827184757 ] - # 3 - [ 0.0014632844685091, 0.0098919677152138, 0.0000881662372384 ] - [ 0.0071047095529956, 0.0069370282426500, -0.0011835291835227 ] - [ 0.0095641870099084, 0.0017928418779062, 0.0023047873742118 ] - [ -0.0098381065417766, 0.0013665584677048, -0.0011593867460850 ] - [ 0.0046165950257062, -0.0086003969161503, -0.0021726074779623 ] - [ -0.0040989699106301, 0.0074618176903809, -0.0052459243634718 ] - [ 0.0030151614295987, 0.0045593536362425, -0.0083738340067822 ] - [ -0.0051317606582177, 0.0055136441115030, -0.0065775953933376 ] - [ -0.0077173121639272, -0.0004374736051241, -0.0063444235206456 ] - [ -0.0011830447763880, -0.0093172306267993, -0.0034336013898083 ] - [ 0.0060704786401190, 0.0072263863521557, 0.0033058477534873 ] - [ -0.0074414548344287, 0.0037396992602384, -0.0055352867486816 ] - [ -0.0078797220981199, -0.0061565400844643, 0.0000836292101182 ] - 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