# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3fbd4120-90ea-4f4d-a0dc-981fa98861d6/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 CaS / Fm-3m (225) / materials id 1672](https://mdr.nims.go.jp/datasets/ea5c1060-6fd2-4c27-87c0-1d1ed3710a00) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: S # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5supercell: lattice: - [ 11.266059980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.266059980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.266059980000000 ] # c points: - symbol: S # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 1 - 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