# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/7b39ef0d-ab38-401b-9c2e-fa28653f5303/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 Sc2CdS4 / Fd-3m (227) / materials id 10953](https://mdr.nims.go.jp/datasets/085e62c3-a553-45b6-8d4a-7737f3f5f04f) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"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, 5.336446145000001, 5.336446145000001 ] # a - [ 5.336446145000001, 0.000000000000000, 5.336446145000001 ] # b - [ 5.336446145000001, 5.336446145000001, 0.000000000000000 ] # c points: - symbol: S # 1 coordinates: [ 0.885198459085062, 0.885198459085062, 0.344404622744814 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.364801540914938, 0.364801540914938, 0.364801540914938 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.364801540914938, 0.905595377255186, 0.364801540914938 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.905595377255186, 0.364801540914938, 0.364801540914938 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.885198459085062, 0.344404622744814, 0.885198459085062 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.344404622744814, 0.885198459085062, 0.885198459085062 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.364801540914938, 0.364801540914938, 0.905595377255186 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.885198459085062, 0.885198459085062, 0.885198459085062 ] mass: 32.065000 - symbol: Sc # 9 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 44.955912 - symbol: Sc # 10 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 44.955912 - symbol: Sc # 11 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 44.955912 - symbol: Sc # 12 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 44.955912 - symbol: Cd # 13 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ -0.093695314524719, 0.093695314524719, 0.093695314524719 ] # a* - [ 0.093695314524719, -0.093695314524719, 0.093695314524719 ] # b* - [ 0.093695314524719, 0.093695314524719, -0.093695314524719 ] # c*unit_cell: lattice: - [ 10.672892290000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.672892290000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.672892290000002 ] # c points: - symbol: S # 1 coordinates: [ 0.114801540914938, 0.114801540914938, 0.885198459085062 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.364801540914938, 0.864801540914938, 0.864801540914938 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.135198459085062, 0.864801540914938, 0.635198459085062 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.864801540914938, 0.135198459085062, 0.635198459085062 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.114801540914938, 0.385198459085062, 0.614801540914938 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.385198459085062, 0.114801540914938, 0.614801540914938 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.635198459085062, 0.135198459085062, 0.864801540914938 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.385198459085062, 0.385198459085062, 0.885198459085062 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.114801540914938, 0.614801540914938, 0.385198459085062 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.364801540914938, 0.364801540914938, 0.364801540914938 ] mass: 32.065000 reduced_to: 2 - symbol: S # 11 coordinates: [ 0.135198459085062, 0.364801540914938, 0.135198459085062 ] mass: 32.065000 reduced_to: 3 - symbol: S # 12 coordinates: [ 0.864801540914938, 0.635198459085062, 0.135198459085062 ] mass: 32.065000 reduced_to: 4 - symbol: S # 13 coordinates: [ 0.114801540914938, 0.885198459085062, 0.114801540914938 ] mass: 32.065000 reduced_to: 5 - symbol: S # 14 coordinates: [ 0.385198459085062, 0.614801540914938, 0.114801540914938 ] mass: 32.065000 reduced_to: 6 - symbol: S # 15 coordinates: [ 0.635198459085062, 0.635198459085062, 0.364801540914938 ] mass: 32.065000 reduced_to: 7 - symbol: S # 16 coordinates: [ 0.385198459085062, 0.885198459085062, 0.385198459085062 ] mass: 32.065000 reduced_to: 8 - symbol: S # 17 coordinates: [ 0.614801540914938, 0.114801540914938, 0.385198459085062 ] mass: 32.065000 reduced_to: 1 - 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symbol: S # 32 coordinates: [ 0.885198459085062, 0.885198459085062, 0.885198459085062 ] mass: 32.065000 reduced_to: 8 - symbol: Sc # 33 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 44.955912 reduced_to: 33 - symbol: Sc # 34 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 44.955912 reduced_to: 34 - symbol: Sc # 35 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 44.955912 reduced_to: 35 - symbol: Sc # 36 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 44.955912 reduced_to: 36 - symbol: Sc # 37 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 44.955912 reduced_to: 33 - symbol: Sc # 38 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 44.955912 reduced_to: 34 - symbol: Sc # 39 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 44.955912 reduced_to: 35 - symbol: Sc # 40 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 44.955912 reduced_to: 36 - symbol: Sc # 41 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 44.955912 reduced_to: 33 - symbol: Sc # 42 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 44.955912 reduced_to: 34 - symbol: Sc # 43 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 44.955912 reduced_to: 35 - symbol: Sc # 44 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 44.955912 reduced_to: 36 - symbol: Sc # 45 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 44.955912 reduced_to: 33 - symbol: Sc # 46 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 44.955912 reduced_to: 34 - symbol: Sc # 47 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 44.955912 reduced_to: 35 - symbol: Sc # 48 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 44.955912 reduced_to: 36 - symbol: Cd # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 50 - symbol: Cd # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 50 - symbol: Cd # 53 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 50 - symbol: Cd # 55 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 56 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 50nac: born_effective_charge: - # 1 (S) - [ -2.553988880000000, -0.121038540000000, 0.121038540000000 ] - [ -0.121038540000000, -2.553988880000000, 0.121038540000000 ] - [ 0.121038540000000, 0.121038540000000, -2.553988880000000 ] - # 2 (S) - [ -2.553988880000000, -0.121038540000000, -0.121038540000000 ] - [ -0.121038540000000, -2.553988880000000, -0.121038540000000 ] - [ -0.121038540000000, -0.121038540000000, -2.553988880000000 ] - # 3 (S) - [ -2.553988880000000, 0.121038540000000, -0.121038540000000 ] - [ 0.121038540000000, -2.553988880000000, 0.121038540000000 ] - [ -0.121038540000000, 0.121038540000000, -2.553988880000000 ] - # 4 (S) - [ -2.553988880000000, 0.121038540000000, 0.121038540000000 ] - [ 0.121038540000000, -2.553988880000000, -0.121038540000000 ] - [ 0.121038540000000, -0.121038540000000, -2.553988880000000 ] - # 5 (S) - [ -2.553988880000000, 0.121038540000000, -0.121038540000000 ] - [ 0.121038540000000, -2.553988880000000, 0.121038540000000 ] - [ -0.121038540000000, 0.121038540000000, -2.553988880000000 ] - # 6 (S) - [ -2.553988880000000, 0.121038540000000, 0.121038540000000 ] - [ 0.121038540000000, -2.553988880000000, -0.121038540000000 ] - [ 0.121038540000000, -0.121038540000000, -2.553988880000000 ] - # 7 (S) - [ -2.553988880000000, -0.121038540000000, 0.121038540000000 ] - [ -0.121038540000000, -2.553988880000000, 0.121038540000000 ] - [ 0.121038540000000, 0.121038540000000, -2.553988880000000 ] - # 8 (S) - [ -2.553988880000000, -0.121038540000000, -0.121038540000000 ] - [ -0.121038540000000, -2.553988880000000, -0.121038540000000 ] - [ -0.121038540000000, -0.121038540000000, -2.553988880000000 ] - # 9 (Sc) - [ 3.816813239999998, -0.675062699999999, 0.675062699999999 ] - [ -0.675062699999999, 3.816813239999998, -0.675062699999999 ] - [ 0.675062699999999, -0.675062699999999, 3.816813239999998 ] - # 10 (Sc) - [ 3.816813239999998, -0.675062699999999, -0.675062699999999 ] - [ -0.675062699999999, 3.816813239999998, 0.675062699999999 ] - [ -0.675062699999999, 0.675062699999999, 3.816813239999998 ] - # 11 (Sc) - [ 3.816813239999998, 0.675062699999999, 0.675062699999999 ] - [ 0.675062699999999, 3.816813239999998, 0.675062699999999 ] - [ 0.675062699999999, 0.675062699999999, 3.816813239999998 ] - # 12 (Sc) - [ 3.816813239999998, 0.675062699999999, -0.675062699999999 ] - [ 0.675062699999999, 3.816813239999998, -0.675062699999999 ] - [ -0.675062699999999, -0.675062699999999, 3.816813239999998 ] - # 13 (Cd) - [ 2.582329040000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.582329040000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.582329040000002 ] - # 14 (Cd) - [ 2.582329040000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.582329040000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.582329040000002 ] dielectric_constant: - [ 7.738938480000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.738938480000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.738938480000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0041249548398029, -0.0067956683421974, 0.0060666003125674 ] - [ 0.0030946075711554, 0.0080672438757803, -0.0050341811875650 ] - 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