# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f1dfa707-4a8c-47f6-a17d-2edfbe528d44/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 CaCl2 / P4_2/mnm (136) / materials id 22904](https://mdr.nims.go.jp/datasets/0e733032-7d0a-4178-b534-3979609d8e19) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 6.344458000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.344458000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.132575240000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.696657550000000, 0.696657550000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.803342450000000, 0.196657550000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.303342450000000, 0.303342450000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.196657550000000, 0.803342450000000, 0.500000000000000 ] mass: 35.453000 - symbol: Ca # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.157617876893503, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.157617876893503, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.241979865320008 ] # c*unit_cell: lattice: - [ 6.344458000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.344458000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.132575240000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.696657550000000, 0.696657550000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.803342450000000, 0.196657550000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.303342450000000, 0.303342450000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.196657550000000, 0.803342450000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 6supercell: lattice: - [ 12.688916000000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.688916000000001, 0.000000000000000 ] # b - 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