# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/0a993a6e-cb99-4fe9-8c32-5c8663eb52b3/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 Al2ZnS4 / Fd-3m (227) / materials id 4842](https://mdr.nims.go.jp/datasets/a5888420-4b50-4812-a24e-e3abbfa704d1) ## 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, 4.986649885000000, 4.986649885000000 ] # a - [ 4.986649885000000, 0.000000000000000, 4.986649885000000 ] # b - [ 4.986649885000000, 4.986649885000000, 0.000000000000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 26.981539 - symbol: S # 5 coordinates: [ 0.884106761667369, 0.884106761667369, 0.347679714997893 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.365893238332631, 0.902320285002107, 0.365893238332631 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.884106761667369, 0.347679714997893, 0.884106761667369 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.365893238332631, 0.365893238332631, 0.902320285002107 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.365893238332631, 0.365893238332631, 0.365893238332631 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.902320285002107, 0.365893238332631, 0.365893238332631 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.884106761667369, 0.884106761667369, 0.884106761667369 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.347679714997893, 0.884106761667369, 0.884106761667369 ] mass: 32.065000 - symbol: Zn # 13 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ -0.100267717110843, 0.100267717110843, 0.100267717110843 ] # a* - [ 0.100267717110843, -0.100267717110843, 0.100267717110843 ] # b* - [ 0.100267717110843, 0.100267717110843, -0.100267717110843 ] # c*unit_cell: lattice: - [ 9.973299770000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.973299770000001, 0.000000000000000 ] # b - 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symbol: Zn # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 50 - symbol: Zn # 55 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 56 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 50supercell: lattice: - [ 9.973299770000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.973299770000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.973299770000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 4 - 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symbol: S # 41 coordinates: [ 0.615893238332631, 0.615893238332631, 0.884106761667369 ] mass: 32.065000 reduced_to: 17 - symbol: S # 42 coordinates: [ 0.634106761667369, 0.365893238332631, 0.634106761667369 ] mass: 32.065000 reduced_to: 18 - symbol: S # 43 coordinates: [ 0.615893238332631, 0.884106761667369, 0.615893238332631 ] mass: 32.065000 reduced_to: 19 - symbol: S # 44 coordinates: [ 0.134106761667369, 0.634106761667369, 0.865893238332631 ] mass: 32.065000 reduced_to: 20 - symbol: S # 45 coordinates: [ 0.865893238332631, 0.365893238332631, 0.865893238332631 ] mass: 32.065000 reduced_to: 21 - symbol: S # 46 coordinates: [ 0.365893238332631, 0.634106761667369, 0.634106761667369 ] mass: 32.065000 reduced_to: 22 - symbol: S # 47 coordinates: [ 0.884106761667369, 0.884106761667369, 0.884106761667369 ] mass: 32.065000 reduced_to: 23 - symbol: S # 48 coordinates: [ 0.884106761667369, 0.615893238332631, 0.615893238332631 ] mass: 32.065000 reduced_to: 24 - symbol: Zn # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 50 - symbol: Zn # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 50 - symbol: Zn # 53 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 50 - symbol: Zn # 55 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 56 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 50nac: born_effective_charge: - # 1 (Al) - [ 3.020312482857134, -0.322016920000001, -0.322016920000001 ] - [ -0.322016920000001, 3.020312482857134, 0.322016920000001 ] - [ -0.322016920000001, 0.322016920000001, 3.020312482857134 ] - # 2 (Al) - [ 3.020312482857134, 0.322016920000001, 0.322016920000001 ] - [ 0.322016920000001, 3.020312482857134, 0.322016920000001 ] - [ 0.322016920000001, 0.322016920000001, 3.020312482857134 ] - # 3 (Al) - [ 3.020312482857134, -0.322016920000001, 0.322016920000001 ] - [ -0.322016920000001, 3.020312482857134, -0.322016920000001 ] - [ 0.322016920000001, -0.322016920000001, 3.020312482857134 ] - # 4 (Al) - [ 3.020312482857134, 0.322016920000001, -0.322016920000001 ] - [ 0.322016920000001, 3.020312482857134, -0.322016920000001 ] - [ -0.322016920000001, -0.322016920000001, 3.020312482857134 ] - # 5 (S) - [ -2.058426137142854, -0.225897070000000, 0.225897070000000 ] - [ -0.225897070000000, -2.058426137142854, 0.225897070000000 ] - [ 0.225897070000000, 0.225897070000000, -2.058426137142854 ] - # 6 (S) - [ -2.058426137142854, 0.225897070000000, -0.225897070000000 ] - [ 0.225897070000000, -2.058426137142854, 0.225897070000000 ] - [ -0.225897070000000, 0.225897070000000, -2.058426137142854 ] - # 7 (S) - [ -2.058426137142854, 0.225897070000000, -0.225897070000000 ] - [ 0.225897070000000, -2.058426137142854, 0.225897070000000 ] - [ -0.225897070000000, 0.225897070000000, -2.058426137142854 ] - # 8 (S) - [ -2.058426137142854, -0.225897070000000, 0.225897070000000 ] - [ -0.225897070000000, -2.058426137142854, 0.225897070000000 ] - [ 0.225897070000000, 0.225897070000000, -2.058426137142854 ] - # 9 (S) - [ -2.058426137142854, -0.225897070000000, -0.225897070000000 ] - [ -0.225897070000000, -2.058426137142854, -0.225897070000000 ] - [ -0.225897070000000, -0.225897070000000, -2.058426137142854 ] - # 10 (S) - [ -2.058426137142854, 0.225897070000000, 0.225897070000000 ] - [ 0.225897070000000, -2.058426137142854, -0.225897070000000 ] - [ 0.225897070000000, -0.225897070000000, -2.058426137142854 ] - # 11 (S) - [ -2.058426137142854, -0.225897070000000, -0.225897070000000 ] - [ -0.225897070000000, -2.058426137142854, -0.225897070000000 ] - [ -0.225897070000000, -0.225897070000000, -2.058426137142854 ] - # 12 (S) - [ -2.058426137142854, 0.225897070000000, 0.225897070000000 ] - [ 0.225897070000000, -2.058426137142854, -0.225897070000000 ] - [ 0.225897070000000, -0.225897070000000, -2.058426137142854 ] - # 13 (Zn) - [ 2.193079582857146, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.193079582857146, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.193079582857146 ] - # 14 (Zn) - [ 2.193079582857146, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.193079582857146, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.193079582857146 ] dielectric_constant: - [ 6.522553720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.522553720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.522553720000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0021299462235727, -0.0097694998114202, 0.0001421355668023 ] - [ 0.0003272794483107, 0.0086488963584070, -0.0050089400020610 ] - 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