# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/12ffeae5-a509-4a4b-9f1a-2cb7f1446ced/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 Cd(InS2)2 / Fd-3m (227) / materials id 559200](https://mdr.nims.go.jp/datasets/15ab9bbb-e3b5-41e2-a627-8a2c458aca96) ## 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, 5.422000120000000, 5.422000120000000 ] # a - [ 5.422000120000000, 0.000000000000000, 5.422000120000000 ] # b - [ 5.422000120000000, 5.422000120000000, 0.000000000000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: In # 3 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 114.818000 - symbol: In # 4 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 114.818000 - symbol: In # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 114.818000 - symbol: S # 7 coordinates: [ 0.365642273112420, 0.365642273112420, 0.365642273112420 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.365642273112420, 0.903073180662740, 0.365642273112420 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.365642273112420, 0.365642273112420, 0.903073180662740 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.346926819337260, 0.884357726887580, 0.884357726887580 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.903073180662740, 0.365642273112420, 0.365642273112420 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.884357726887580, 0.346926819337260, 0.884357726887580 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.884357726887580, 0.884357726887580, 0.346926819337260 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.884357726887580, 0.884357726887580, 0.884357726887580 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.092216892094056, 0.092216892094056, 0.092216892094056 ] # a* - [ 0.092216892094056, -0.092216892094056, 0.092216892094056 ] # b* - [ 0.092216892094056, 0.092216892094056, -0.092216892094056 ] # c*unit_cell: lattice: - [ 10.844000240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.844000240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.844000240000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 2 - 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symbol: S # 50 coordinates: [ 0.634357726887580, 0.365642273112420, 0.634357726887580 ] mass: 32.065000 reduced_to: 26 - symbol: S # 51 coordinates: [ 0.134357726887580, 0.634357726887580, 0.865642273112420 ] mass: 32.065000 reduced_to: 27 - symbol: S # 52 coordinates: [ 0.884357726887580, 0.615642273112420, 0.615642273112420 ] mass: 32.065000 reduced_to: 28 - symbol: S # 53 coordinates: [ 0.365642273112420, 0.634357726887580, 0.634357726887580 ] mass: 32.065000 reduced_to: 29 - symbol: S # 54 coordinates: [ 0.615642273112420, 0.884357726887580, 0.615642273112420 ] mass: 32.065000 reduced_to: 30 - symbol: S # 55 coordinates: [ 0.615642273112420, 0.615642273112420, 0.884357726887580 ] mass: 32.065000 reduced_to: 31 - symbol: S # 56 coordinates: [ 0.884357726887580, 0.884357726887580, 0.884357726887580 ] mass: 32.065000 reduced_to: 32nac: born_effective_charge: - # 1 (Cd) - [ 2.497492899999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.497492899999996, 0.000000000000000 ] - 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