# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9093ef76-6e72-4582-82c8-5f5acb2ba1c0/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 CsGa3S5 / P2_1/c (14) / materials id 573145](https://mdr.nims.go.jp/datasets/71564acb-a2f8-4a51-9d76-b10a5e124bdb) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.656291209999999, 0.000000000000000, 0.023355710000000 ] # a - [ 0.000000000000000, 12.709166700000001, 0.000000000000000 ] # b - 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symbol: Ga # 10 coordinates: [ 0.515552180000000, 0.275124270000000, 0.734570480000000 ] mass: 69.723000 - symbol: Ga # 11 coordinates: [ 0.369729300000000, 0.037683110000000, 0.896238870000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.630270700000000, 0.962316890000000, 0.103761130000000 ] mass: 69.723000 - symbol: Ga # 13 coordinates: [ 0.515552180000000, 0.224875730000000, 0.234570480000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.484447820000000, 0.724875730000000, 0.265429520000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.369729300000000, 0.462316890000000, 0.396238870000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.484447820000000, 0.775124270000000, 0.765429520000000 ] mass: 69.723000 - symbol: S # 17 coordinates: [ 0.357628860000000, 0.707384250000000, 0.996655870000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.453770130000000, 0.448729060000000, 0.711378670000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.642371140000000, 0.292615750000000, 0.003344130000000 ] mass: 32.065000 - 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symbol: Ga # 9 coordinates: [ 0.832766770000000, 0.300103920000000, 0.514344380000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.515552180000000, 0.275124270000000, 0.734570480000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 11 coordinates: [ 0.369729300000000, 0.037683110000000, 0.896238870000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 12 coordinates: [ 0.630270700000000, 0.962316890000000, 0.103761130000000 ] mass: 69.723000 reduced_to: 12 - symbol: Ga # 13 coordinates: [ 0.515552180000000, 0.224875730000000, 0.234570480000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.484447820000000, 0.724875730000000, 0.265429520000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.369729300000000, 0.462316890000000, 0.396238870000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.484447820000000, 0.775124270000000, 0.765429520000000 ] mass: 69.723000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.357628860000000, 0.707384250000000, 0.996655870000000 ] mass: 32.065000 reduced_to: 17 - 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symbol: S # 36 coordinates: [ 0.179736810000000, 0.533697200000000, 0.371286940000000 ] mass: 32.065000 reduced_to: 36supercell: lattice: - [ 21.312582419999998, 0.000000000000000, 0.046711420000000 ] # a - [ 0.000000000000000, 12.709166700000001, 0.000000000000000 ] # b - [ -0.281458680000000, 0.000000000000000, 13.819338439999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.430180975000000, 0.582645820000000, 0.067377070000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.930180975000000, 0.582645820000000, 0.067377070000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.430180975000000, 0.582645820000000, 0.567377070000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.930180975000000, 0.582645820000000, 0.567377070000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.430180975000000, 0.917354180000000, 0.317377070000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.930180975000000, 0.917354180000000, 0.317377070000000 ] mass: 132.905452 reduced_to: 5 - 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symbol: Cs # 16 coordinates: [ 0.569819025000000, 0.417354180000000, 0.932622930000000 ] mass: 132.905452 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.416383385000000, 0.199896080000000, 0.007172190000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.916383385000000, 0.199896080000000, 0.007172190000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.416383385000000, 0.199896080000000, 0.507172190000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.916383385000000, 0.199896080000000, 0.507172190000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.083616615000000, 0.800103920000000, 0.492827810000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.583616615000000, 0.800103920000000, 0.492827810000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.083616615000000, 0.800103920000000, 0.992827810000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.583616615000000, 0.800103920000000, 0.992827810000000 ] mass: 69.723000 reduced_to: 21 - 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