# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/fd856a94-c7ee-4ef0-8296-c48563349277/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 Tl2PtCl6 / Fm-3m (225) / materials id 27834](https://mdr.nims.go.jp/datasets/4beff13b-768b-4320-9580-92ef04ed35cf) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 4.829042860000000, 4.829042860000000 ] # a - [ 4.829042860000000, 0.000000000000000, 4.829042860000000 ] # b - [ 4.829042860000000, 4.829042860000000, 0.000000000000000 ] # c points: - symbol: Pt # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: Tl # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 - symbol: Tl # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 - symbol: Cl # 4 coordinates: [ 0.760666064145264, 0.239333935854736, 0.239333935854736 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.760666064145264, 0.760666064145264, 0.239333935854736 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.239333935854736, 0.239333935854736, 0.760666064145264 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.760666064145264, 0.239333935854736, 0.760666064145264 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.239333935854736, 0.760666064145264, 0.239333935854736 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.239333935854736, 0.760666064145264, 0.760666064145264 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.103540186843568, 0.103540186843568, 0.103540186843568 ] # a* - [ 0.103540186843568, -0.103540186843568, 0.103540186843568 ] # b* - [ 0.103540186843568, 0.103540186843568, -0.103540186843568 ] # c*unit_cell: lattice: - [ 9.658085720000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.658085720000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.658085720000001 ] # c points: - symbol: Pt # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 1 - symbol: Pt # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 1 - symbol: Pt # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 1 - symbol: Pt # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 1 - symbol: Tl # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.239333935854736, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.760666064145264 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.739333935854736 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.500000000000000, 0.260666064145264, 0.000000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.500000000000000, 0.739333935854736, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.760666064145264, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.239333935854736, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.260666064145264 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.239333935854736 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 22 coordinates: [ 0.500000000000000, 0.760666064145264, 0.500000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 23 coordinates: [ 0.500000000000000, 0.239333935854736, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.760666064145264, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 25 coordinates: [ 0.739333935854736, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.260666064145264 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.239333935854736 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 28 coordinates: [ 0.000000000000000, 0.260666064145264, 0.500000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 29 coordinates: [ 0.000000000000000, 0.739333935854736, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 30 coordinates: [ 0.260666064145264, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 31 coordinates: [ 0.739333935854736, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.760666064145264 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.739333935854736 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 34 coordinates: [ 0.000000000000000, 0.760666064145264, 0.000000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 35 coordinates: [ 0.000000000000000, 0.239333935854736, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 36 coordinates: [ 0.260666064145264, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 18supercell: lattice: - [ 9.658085720000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.658085720000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.658085720000001 ] # c points: - symbol: Pt # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 1 - symbol: Pt # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 1 - symbol: Pt # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 1 - symbol: Pt # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 1 - symbol: Tl # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.239333935854736, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.760666064145264 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.739333935854736 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.500000000000000, 0.260666064145264, 0.000000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.500000000000000, 0.739333935854736, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.760666064145264, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.239333935854736, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.260666064145264 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.239333935854736 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 22 coordinates: [ 0.500000000000000, 0.760666064145264, 0.500000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 23 coordinates: [ 0.500000000000000, 0.239333935854736, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.760666064145264, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 25 coordinates: [ 0.739333935854736, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.260666064145264 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.239333935854736 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 28 coordinates: [ 0.000000000000000, 0.260666064145264, 0.500000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 29 coordinates: [ 0.000000000000000, 0.739333935854736, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 30 coordinates: [ 0.260666064145264, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 31 coordinates: [ 0.739333935854736, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.760666064145264 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.739333935854736 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 34 coordinates: [ 0.000000000000000, 0.760666064145264, 0.000000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 35 coordinates: [ 0.000000000000000, 0.239333935854736, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 36 coordinates: [ 0.260666064145264, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 18nac: born_effective_charge: - # 1 (Pt) - [ 1.249933900000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.249933900000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.249933900000004 ] - # 2 (Tl) - [ 1.947048549999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.947048549999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.947048549999998 ] - # 3 (Tl) - [ 1.947048549999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.947048549999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.947048549999998 ] - # 4 (Cl) - [ -1.259047180000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.656484159999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.656484159999999 ] - # 5 (Cl) - [ -0.656484159999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.656484159999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.259047180000002 ] - # 6 (Cl) - [ -0.656484159999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.656484159999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.259047180000002 ] - # 7 (Cl) - [ -0.656484159999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.259047180000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.656484159999999 ] - # 8 (Cl) - [ -0.656484159999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.259047180000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.656484159999999 ] - # 9 (Cl) - [ -1.259047180000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.656484159999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.656484159999999 ] dielectric_constant: - [ 4.648549699999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.648549699999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.648549699999998 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0098964355651582, -0.0011186785940917, 0.0008995117052004 ] - [ -0.0077505434661259, 0.0017902718966230, 0.0060600332107882 ] - 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