# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/664bcb84-e2f0-4ca7-932e-70f844abebda/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 Cs3Sb / Fm-3m (225) / materials id 10378](https://mdr.nims.go.jp/datasets/bf4bf15b-2eaa-40cc-9f6f-796e56dfc368) ## 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: - [ 0.000000000000000, 4.522084465000000, 4.522084465000000 ] # a - [ 4.522084465000000, 0.000000000000000, 4.522084465000000 ] # b - [ 4.522084465000000, 4.522084465000000, 0.000000000000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ -0.110568478733623, 0.110568478733623, 0.110568478733623 ] # a* - [ 0.110568478733623, -0.110568478733623, 0.110568478733623 ] # b* - [ 0.110568478733623, 0.110568478733623, -0.110568478733623 ] # c*unit_cell: lattice: - [ 9.044168930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.044168930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.044168930000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 14 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 15 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 7supercell: lattice: - [ 18.088337859999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.088337859999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.088337859999999 ] # c points: - symbol: Sb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 1 - 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symbol: Cs # 36 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 37 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 38 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 39 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 40 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 41 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 43 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 44 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 41 - 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symbol: Cs # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 57 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 58 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 59 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 60 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 61 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 62 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 33 - 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