# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2781272-4bd1-4428-b5e0-032de97e7d66/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 CaClF / P4/nmm (129) / materials id 27546](https://mdr.nims.go.jp/datasets/cb9e26c1-7f0e-46cb-b23d-44849a1dd991) ## 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/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.842779820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.842779820000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, 3.842779820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.748038330000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.642992730000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.357007270000000 ] mass: 35.453000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.804170150000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.195829850000000 ] mass: 40.078000 reduced_to: 6supercell: lattice: - [ 11.528339460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.528339460000000, 0.000000000000000 ] # b - 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