# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7540aad7-1d54-4a62-9cf2-a2b4ff9a1760/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 KAl(SO4)2 / P-3m1 (164) / materials id 7645](https://mdr.nims.go.jp/datasets/088f2c63-6d22-4cc2-96d6-e0e406e8b7d5) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.986255850000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.493127940000000, 4.318224240000000, 0.000000000000000 ] # b - 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symbol: S # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.856271580000000 ] mass: 32.065000 reduced_to: 81 - symbol: K # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 89born_effective_charge:- # 1 (O) - 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