# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8897195c-ab06-42a3-ac81-37266dc9dfd1/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 KAsF6 / R-3 (148) / materials id 4266](https://mdr.nims.go.jp/datasets/30826c04-3274-4f96-af61-1bfb0f4b37ca) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.134786000190566, 0.077818737369580, 0.137775932609008 ] # a* - [ -0.134786003547006, 0.077818731915365, 0.137775932609008 ] # b* - [ 0.000000003356440, -0.155637469284945, 0.137775932609008 ] # c*unit_cell: lattice: - [ 7.419168060000000, 0.000000160000000, 0.000000000000000 ] # a - [ -3.709584160000000, 6.425187920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.258161720000000 ] # c points: - symbol: F # 1 coordinates: [ 0.448623170000000, 0.191411100000000, 0.475014560000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.808588900000000, 0.257212050000000, 0.475014560000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.257212050000000, 0.448623170000000, 0.524985440000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.191411100000000, 0.742787950000000, 0.524985440000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.551376830000000, 0.808588900000000, 0.524985440000000 ] mass: 18.998403 reduced_to: 5 - 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