# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d8b785f2-c87f-45f3-b95c-fd096e9cb791/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 KPF6 / R-3m (166) / materials id 675569](https://mdr.nims.go.jp/datasets/43a42b16-71a7-4182-8b54-8ea489a60da0) ## 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-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.190955828962674, 0.110248399224618, 0.069962970139091 ] # a* - [ -0.190955828962674, 0.110248398803567, 0.069962970139091 ] # b* - [ -0.000000000000000, -0.220496798028185, 0.069962970139091 ] # c*unit_cell: lattice: - [ 5.236813170000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.618406590000000, 4.535213250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.293275400000001 ] # c points: - symbol: K # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 4 - 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symbol: K # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: P # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 30.973762 reduced_to: 13 - 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