# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/740247ae-e6b1-45dd-9358-88c99450b970/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 CsAlO2 / Fd-3m (227) / materials id 14069](https://mdr.nims.go.jp/datasets/f680b9e0-7c85-490b-b005-372b5e67e14c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ -0.123151686078293, 0.123151686078293, 0.123151686078293 ] # a* - [ 0.123151686078293, -0.123151686078293, 0.123151686078293 ] # b* - [ 0.123151686078293, 0.123151686078293, -0.123151686078293 ] # c*unit_cell: lattice: - [ 8.120067470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.120067470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.120067470000000 ] # c points: - symbol: O # 1 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 2 - 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