# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/c00f8a86-7249-4870-9073-94ed5a1ac997/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 SrSm2O4 / Fd-3m (227) / materials id 754942](https://mdr.nims.go.jp/datasets/3870b6f2-bc19-427f-aa86-916ae3019c73) ## 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, 4.973377875000000, 4.973377875000000 ] # a - [ 4.973377875000000, 0.000000000000000, 4.973377875000000 ] # b - [ 4.973377875000000, 4.973377875000000, 0.000000000000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sm # 3 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 150.360000 - symbol: Sm # 4 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 150.360000 - symbol: Sm # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 150.360000 - symbol: Sm # 6 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 150.360000 - symbol: O # 7 coordinates: [ 0.328655100602826, 0.890448299799058, 0.890448299799058 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.890448299799058, 0.890448299799058, 0.890448299799058 ] mass: 15.999400 - 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symbol: O # 54 coordinates: [ 0.640448299799058, 0.359551700200942, 0.640448299799058 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.859551700200942, 0.359551700200942, 0.859551700200942 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.359551700200942, 0.640448299799058, 0.640448299799058 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 9.946755749999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.946755749999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.946755749999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 2 - 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symbol: O # 41 coordinates: [ 0.890448299799058, 0.109551700200942, 0.109551700200942 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.890448299799058, 0.390448299799058, 0.390448299799058 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.609551700200942, 0.390448299799058, 0.109551700200942 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.140448299799058, 0.140448299799058, 0.359551700200942 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.609551700200942, 0.109551700200942, 0.390448299799058 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.640448299799058, 0.859551700200942, 0.140448299799058 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.859551700200942, 0.859551700200942, 0.359551700200942 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.359551700200942, 0.140448299799058, 0.140448299799058 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.890448299799058, 0.609551700200942, 0.609551700200942 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.890448299799058, 0.890448299799058, 0.890448299799058 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.609551700200942, 0.890448299799058, 0.609551700200942 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.140448299799058, 0.640448299799058, 0.859551700200942 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.609551700200942, 0.609551700200942, 0.890448299799058 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.640448299799058, 0.359551700200942, 0.640448299799058 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.859551700200942, 0.359551700200942, 0.859551700200942 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.359551700200942, 0.640448299799058, 0.640448299799058 ] mass: 15.999400 reduced_to: 32nac: born_effective_charge: - # 1 (Sr) - [ 2.502022039999988, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.502022039999988, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.502022039999988 ] - # 2 (Sr) - [ 2.502022039999988, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.502022039999988, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.502022039999988 ] - # 3 (Sm) - [ 3.747485600000003, 0.697121879999998, -0.697121879999998 ] - [ 0.697121879999998, 3.747485600000003, -0.697121879999998 ] - [ -0.697121879999998, -0.697121879999998, 3.747485600000003 ] - # 4 (Sm) - [ 3.747485600000003, -0.697121879999998, 0.697121879999998 ] - [ -0.697121879999998, 3.747485600000003, -0.697121879999998 ] - [ 0.697121879999998, -0.697121879999998, 3.747485600000003 ] - # 5 (Sm) - [ 3.747485600000003, 0.697121879999998, 0.697121879999998 ] - [ 0.697121879999998, 3.747485600000003, 0.697121879999998 ] - [ 0.697121879999998, 0.697121879999998, 3.747485600000003 ] - # 6 (Sm) - [ 3.747485600000003, -0.697121879999998, -0.697121879999998 ] - [ -0.697121879999998, 3.747485600000003, 0.697121879999998 ] - [ -0.697121879999998, 0.697121879999998, 3.747485600000003 ] - # 7 (O) - [ -2.499248309999997, -0.060648170000000, -0.060648170000000 ] - [ -0.060648170000000, -2.499248309999997, 0.060648170000000 ] - [ -0.060648170000000, 0.060648170000000, -2.499248309999997 ] - # 8 (O) - [ -2.499248309999997, 0.060648170000000, 0.060648170000000 ] - [ 0.060648170000000, -2.499248309999997, 0.060648170000000 ] - [ 0.060648170000000, 0.060648170000000, -2.499248309999997 ] - # 9 (O) - [ -2.499248309999997, -0.060648170000000, 0.060648170000000 ] - [ -0.060648170000000, -2.499248309999997, -0.060648170000000 ] - [ 0.060648170000000, -0.060648170000000, -2.499248309999997 ] - # 10 (O) - [ -2.499248309999997, 0.060648170000000, -0.060648170000000 ] - [ 0.060648170000000, -2.499248309999997, -0.060648170000000 ] - [ -0.060648170000000, -0.060648170000000, -2.499248309999997 ] - # 11 (O) - [ -2.499248309999997, 0.060648170000000, -0.060648170000000 ] - [ 0.060648170000000, -2.499248309999997, -0.060648170000000 ] - [ -0.060648170000000, -0.060648170000000, -2.499248309999997 ] - 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