# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/2d8fa0d9-4211-416a-8151-fa6704b24ab8/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 BaSiF6 / R-3m (166) / materials id 5588](https://mdr.nims.go.jp/datasets/8f614acb-d241-4c72-b3e7-394e5f83fbc1) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.602666658299462, 2.080000564969679, 2.322705643333331 ] # a - [ -3.602666658299454, 2.080000564969679, 2.322705643333331 ] # b - [ 0.000000000000004, -4.160001129939364, 2.322705643333331 ] # c points: - symbol: F # 1 coordinates: [ 0.745028333338022, 0.745028333338023, 0.076282189716597 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.745028333338022, 0.076282189716598, 0.745028333338022 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.254971666661977, 0.923717810283404, 0.254971666661977 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.254971666661977, 0.254971666661979, 0.923717810283403 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.923717810283402, 0.254971666661979, 0.254971666661977 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.076282189716596, 0.745028333338024, 0.745028333338022 ] mass: 18.998403 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000001, 0.500000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.138786084704271, 0.080128183363785, 0.143510794960210 ] # a* - [ -0.138786084704271, 0.080128183363785, 0.143510794960211 ] # b* - [ -0.000000000000000, -0.160256366727570, 0.143510794960210 ] # c*unit_cell: lattice: - [ 7.205333316598916, 0.000000000000000, 0.000000000000000 ] # a - [ -3.602666658299458, 6.240001694909044, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.968116930000000 ] # c points: - symbol: F # 1 coordinates: [ 0.222915381207142, 0.445830762414283, 0.522112952130880 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.222915381207142, 0.777084618792858, 0.522112952130880 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.777084618792858, 0.222915381207142, 0.477887047869119 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.777084618792858, 0.554169237585716, 0.477887047869119 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.445830762414283, 0.222915381207142, 0.477887047869119 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.554169237585716, 0.777084618792858, 0.522112952130880 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.889582047873809, 0.779164095747618, 0.855446285464214 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.889582047873809, 0.110417952126191, 0.855446285464214 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.443751285459524, 0.556248714540475, 0.811220381202453 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.443751285459524, 0.887502570919049, 0.811220381202453 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.112497429080951, 0.556248714540475, 0.811220381202453 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.220835904252383, 0.110417952126191, 0.855446285464214 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.556248714540475, 0.112497429080951, 0.188779618797547 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.556248714540475, 0.443751285459524, 0.188779618797547 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.110417952126191, 0.889582047873809, 0.144553714535786 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.110417952126191, 0.220835904252383, 0.144553714535786 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.779164095747618, 0.889582047873809, 0.144553714535786 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.887502570919049, 0.443751285459524, 0.188779618797547 ] mass: 18.998403 reduced_to: 6 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 28.085500 reduced_to: 19 - symbol: Ba # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.666666666666667, 0.333333333333333, 0.833333333333333 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 24 coordinates: [ 0.333333333333333, 0.666666666666667, 0.166666666666667 ] mass: 137.327000 reduced_to: 22supercell: lattice: - [ 7.205333316598916, 0.000000000000000, 0.000000000000000 ] # a - [ -3.602666658299458, 6.240001694909044, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.936233860000000 ] # c points: - symbol: F # 1 coordinates: [ 0.222915381207142, 0.445830762414283, 0.261056476065440 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.222915381207142, 0.445830762414283, 0.761056476065440 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.222915381207142, 0.777084618792858, 0.261056476065440 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.222915381207142, 0.777084618792858, 0.761056476065440 ] mass: 18.998403 reduced_to: 3 - symbol: F # 5 coordinates: [ 0.777084618792858, 0.222915381207142, 0.238943523934560 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.777084618792858, 0.222915381207142, 0.738943523934560 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.777084618792858, 0.554169237585716, 0.238943523934560 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.777084618792858, 0.554169237585716, 0.738943523934560 ] mass: 18.998403 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.445830762414283, 0.222915381207142, 0.238943523934560 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.445830762414283, 0.222915381207142, 0.738943523934560 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.554169237585716, 0.777084618792858, 0.261056476065440 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.554169237585716, 0.777084618792858, 0.761056476065440 ] mass: 18.998403 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.889582047873809, 0.779164095747618, 0.427723142732107 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.889582047873809, 0.779164095747618, 0.927723142732107 ] mass: 18.998403 reduced_to: 1 - symbol: F # 15 coordinates: [ 0.889582047873809, 0.110417952126191, 0.427723142732107 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.889582047873809, 0.110417952126191, 0.927723142732107 ] mass: 18.998403 reduced_to: 3 - symbol: F # 17 coordinates: [ 0.443751285459524, 0.556248714540475, 0.405610190601226 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.443751285459524, 0.556248714540475, 0.905610190601226 ] mass: 18.998403 reduced_to: 5 - symbol: F # 19 coordinates: [ 0.443751285459524, 0.887502570919049, 0.405610190601226 ] mass: 18.998403 reduced_to: 7 - symbol: F # 20 coordinates: [ 0.443751285459524, 0.887502570919049, 0.905610190601226 ] mass: 18.998403 reduced_to: 7 - symbol: F # 21 coordinates: [ 0.112497429080951, 0.556248714540475, 0.405610190601226 ] mass: 18.998403 reduced_to: 9 - symbol: F # 22 coordinates: [ 0.112497429080951, 0.556248714540475, 0.905610190601226 ] mass: 18.998403 reduced_to: 9 - symbol: F # 23 coordinates: [ 0.220835904252383, 0.110417952126191, 0.427723142732107 ] mass: 18.998403 reduced_to: 11 - symbol: F # 24 coordinates: [ 0.220835904252383, 0.110417952126191, 0.927723142732107 ] mass: 18.998403 reduced_to: 11 - symbol: F # 25 coordinates: [ 0.556248714540475, 0.112497429080951, 0.094389809398774 ] mass: 18.998403 reduced_to: 1 - symbol: F # 26 coordinates: [ 0.556248714540475, 0.112497429080951, 0.594389809398774 ] mass: 18.998403 reduced_to: 1 - symbol: F # 27 coordinates: [ 0.556248714540475, 0.443751285459524, 0.094389809398774 ] mass: 18.998403 reduced_to: 3 - symbol: F # 28 coordinates: [ 0.556248714540475, 0.443751285459524, 0.594389809398774 ] mass: 18.998403 reduced_to: 3 - symbol: F # 29 coordinates: [ 0.110417952126191, 0.889582047873809, 0.072276857267893 ] mass: 18.998403 reduced_to: 5 - symbol: F # 30 coordinates: [ 0.110417952126191, 0.889582047873809, 0.572276857267893 ] mass: 18.998403 reduced_to: 5 - symbol: F # 31 coordinates: [ 0.110417952126191, 0.220835904252383, 0.072276857267893 ] mass: 18.998403 reduced_to: 7 - symbol: F # 32 coordinates: [ 0.110417952126191, 0.220835904252383, 0.572276857267893 ] mass: 18.998403 reduced_to: 7 - symbol: F # 33 coordinates: [ 0.779164095747618, 0.889582047873809, 0.072276857267893 ] mass: 18.998403 reduced_to: 9 - symbol: F # 34 coordinates: [ 0.779164095747618, 0.889582047873809, 0.572276857267893 ] mass: 18.998403 reduced_to: 9 - symbol: F # 35 coordinates: [ 0.887502570919049, 0.443751285459524, 0.094389809398774 ] mass: 18.998403 reduced_to: 11 - symbol: F # 36 coordinates: [ 0.887502570919049, 0.443751285459524, 0.594389809398774 ] mass: 18.998403 reduced_to: 11 - symbol: Si # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.666666666666667, 0.333333333333333, 0.166666666666666 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 41 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 42 coordinates: [ 0.333333333333333, 0.666666666666667, 0.833333333333333 ] mass: 28.085500 reduced_to: 37 - symbol: Ba # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 45 coordinates: [ 0.666666666666667, 0.333333333333333, 0.416666666666667 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 46 coordinates: [ 0.666666666666667, 0.333333333333333, 0.916666666666667 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 47 coordinates: [ 0.333333333333333, 0.666666666666667, 0.083333333333333 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 48 coordinates: [ 0.333333333333333, 0.666666666666667, 0.583333333333333 ] mass: 137.327000 reduced_to: 43nac: born_effective_charge: - # 1 (F) - [ -0.673659242413483, 0.000000000000006, 0.000000000000002 ] - [ 0.000000000000000, -1.358546452586516, -0.199149657277773 ] - [ -0.000000000000000, -0.212047347233383, -1.092775852500000 ] - # 2 (F) - [ -1.187324650043261, 0.296564861368448, -0.172468662357518 ] - 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atom: 48 pair_distance: 6.23582035 displacements: - [ 0.0045926885878378, 0.0000000000000000, 0.0088829731247564 ] - [ -0.0045926885878378, 0.0000000000000000, -0.0088829731247564 ] displacement_ids: [ 1787, 1788 ]displacement_pair_info: number_of_singles: 12 number_of_pairs: 1776 duplicated_supercell_ids: # 0 means perfect supercell - [ 927, 229 ] - [ 1071, 230 ] - [ 1213, 233 ] - [ 1285, 234 ] - [ 928, 517 ] - [ 1072, 518 ] - [ 1214, 521 ] - [ 1286, 522 ] - [ 1215, 711 ] - [ 1287, 712 ] - [ 1216, 879 ] - [ 1288, 880 ] - [ 1359, 265 ] - [ 1503, 266 ] - [ 1645, 269 ] - [ 1717, 270 ] - [ 1360, 553 ] - [ 1504, 554 ] - [ 1646, 557 ] - [ 1718, 558 ] - [ 1647, 735 ] - [ 1719, 736 ] - [ 1648, 903 ] - [ 1720, 904 ] - [ 1465, 1051 ] - [ 1609, 1052 ] - [ 1466, 1195 ] - [ 1610, 1196 ] - [ 304, 0 ] - [ 16, 0 ] - [ 758, 0 ] - [ 590, 0 ] - [ 303, 0 ] - [ 15, 0 ] - [ 757, 0 ] - [ 589, 0 ] - [ 306, 0 ] - [ 18, 0 ] - [ 760, 0 ] - [ 592, 0 ] - [ 305, 0 ] - [ 17, 0 ] - [ 759, 0 ] - [ 591, 0 ]