# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c58bd1cd-a769-48d3-89bf-9aa47ccffcf5/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 [Ab-initio phonon calculation for Al2CdSe4 / Fd-3m (227) / materials id 3807](https://mdr.nims.go.jp/datasets/90603612-cad3-4276-8911-babf70abfb18) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_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, 5.407467640000000, 5.407467640000000 ] # a - [ 5.407467640000000, 0.000000000000000, 5.407467640000000 ] # b - [ 5.407467640000000, 5.407467640000000, 0.000000000000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 26.981539 - symbol: Se # 5 coordinates: [ 0.388470800000000, 0.388470800000000, 0.388470800000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.861529200000000, 0.415412400000000, 0.861529200000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.388470800000000, 0.834587600000000, 0.388470800000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.861529200000000, 0.861529200000000, 0.861529200000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.415412400000000, 0.861529200000000, 0.861529200000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.861529200000000, 0.861529200000000, 0.415412400000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.834587600000000, 0.388470800000000, 0.388470800000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.388470800000000, 0.388470800000000, 0.834587600000000 ] mass: 78.960000 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ -0.092464723468969, 0.092464723468969, 0.092464723468969 ] # a* - [ 0.092464723468969, -0.092464723468969, 0.092464723468969 ] # b* - [ 0.092464723468969, 0.092464723468969, -0.092464723468969 ] # c*unit_cell: lattice: - [ 10.814935280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.814935280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.814935280000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 7 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 8 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 9 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 11 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 12 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 13 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 15 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 16 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Se # 17 coordinates: [ 0.888470800000000, 0.888470800000000, 0.388470800000000 ] mass: 78.960000 reduced_to: 17 - 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symbol: Se # 45 coordinates: [ 0.361529200000000, 0.638470800000000, 0.138470800000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 46 coordinates: [ 0.138470800000000, 0.638470800000000, 0.361529200000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 47 coordinates: [ 0.388470800000000, 0.611529200000000, 0.611529200000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 48 coordinates: [ 0.611529200000000, 0.611529200000000, 0.388470800000000 ] mass: 78.960000 reduced_to: 24 - symbol: Cd # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 50 - symbol: Cd # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 50 - symbol: Cd # 53 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 54 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 50 - symbol: Cd # 55 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 56 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 50supercell: lattice: - [ 10.814935280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.814935280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.814935280000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 4 - 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symbol: Al # 14 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 15 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 16 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Se # 17 coordinates: [ 0.888470800000000, 0.888470800000000, 0.388470800000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.138470800000000, 0.861529200000000, 0.138470800000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.611529200000000, 0.388470800000000, 0.611529200000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.861529200000000, 0.361529200000000, 0.361529200000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.861529200000000, 0.138470800000000, 0.138470800000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.638470800000000, 0.138470800000000, 0.361529200000000 ] mass: 78.960000 reduced_to: 22 - 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