# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2d1266de-a625-4d37-b2af-560c4a564316/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 CsCaF3 / Pm-3m (221) / materials id 7104](https://mdr.nims.go.jp/datasets/32bd81c5-430b-4323-9c6e-609048f0419d) ## 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: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.487526860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.487526860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.487526860000000 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.222839891815155, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.222839891815155, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.222839891815155 ] # c*unit_cell: lattice: - [ 4.487526860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.487526860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.487526860000000 ] # c points: - 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symbol: Cs # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 109 - 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symbol: Cs # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 132.905452 reduced_to: 109born_effective_charge:- # 1 (F) - [ -1.609535230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.084482510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.084482510000000 ]- # 2 (F) - [ -1.084482510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.609535230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.084482510000000 ]- # 3 (F) - [ -1.084482510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.084482510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.609535230000000 ]- # 4 (Ca) - [ 2.438881550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.438881550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.438881550000000 ]- # 5 (Cs) - [ 1.339618700000000, 0.000000000000000, 0.000000000000000 ] - 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