# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/804fe3c1-7c9e-46e4-82f4-e6c9b97c3452/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 K2PAuS4 / P2_1/m (11) / materials id 9509](https://mdr.nims.go.jp/datasets/cdbaf09e-efbd-4fd4-b1ae-d643a918f982) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.489298370000000, 0.000000000000000, 0.048287520000000 ] # a - [ 0.000000000000000, 6.705384710000000, 0.000000000000000 ] # b - 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symbol: K # 107 coordinates: [ 0.147822815000000, 0.625000000000000, 0.481645130000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 108 coordinates: [ 0.647822815000000, 0.625000000000000, 0.481645130000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 109 coordinates: [ 0.147822815000000, 0.125000000000000, 0.981645130000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 110 coordinates: [ 0.647822815000000, 0.125000000000000, 0.981645130000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 111 coordinates: [ 0.147822815000000, 0.625000000000000, 0.981645130000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 112 coordinates: [ 0.647822815000000, 0.625000000000000, 0.981645130000000 ] mass: 39.098300 reduced_to: 105 - symbol: Au # 113 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 114 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 117 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 118 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 121 - 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