# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/52d9a7e2-b70d-4e34-8fbb-23ecd046374b/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 Ca3AsCl3 / Pm-3m (221) / materials id 28069](https://mdr.nims.go.jp/datasets/19fbe086-63fe-4f79-b883-7b3493893eb2) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.683675590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.683675590000000, 0.000000000000000 ] # b - 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[ 5.683675590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.683675590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.683675590000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 7supercell: lattice: - [ 11.367351180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.367351180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.367351180000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - 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