# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/481e3865-de8f-43b6-a623-d68e981b6b36/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 CsCl / Pm-3m (221) / materials id 22865](https://mdr.nims.go.jp/datasets/9e0bc37a-bc91-432a-a62e-20265453a4d9) ## 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:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 4.073086900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.073086900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.073086900000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.245514035067604, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.245514035067604, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.245514035067604 ] # c*unit_cell: lattice: - [ 4.073086900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.073086900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.073086900000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 2supercell: lattice: - [ 16.292347599999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.292347599999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.292347599999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - 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