# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d2a94e67-7782-43aa-b5ef-fa3d097f404a/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 K5P2Au / P6_3/mmc (194) / materials id 14624](https://mdr.nims.go.jp/datasets/233bb5d9-4a21-4e0d-8dd4-fb551f2e8578) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.627201080000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.813600540000000, 4.873299090000000, 0.000000000000000 ] # b - 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symbol: K # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.145044040000000 ] mass: 39.098300 reduced_to: 118 - symbol: K # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.145044040000000 ] mass: 39.098300 reduced_to: 118 - symbol: Au # 127 coordinates: [ 0.222222223333333, 0.111111110000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 127 - symbol: Au # 128 coordinates: [ 0.555555556666667, 0.111111110000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 127 - symbol: Au # 129 coordinates: [ 0.888888890000000, 0.111111110000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 127 - symbol: Au # 130 coordinates: [ 0.222222223333333, 0.444444443333333, 0.750000000000000 ] mass: 196.966569 reduced_to: 127 - symbol: Au # 131 coordinates: [ 0.555555556666667, 0.444444443333333, 0.750000000000000 ] mass: 196.966569 reduced_to: 127 - symbol: Au # 132 coordinates: [ 0.888888890000000, 0.444444443333333, 0.750000000000000 ] mass: 196.966569 reduced_to: 127 - symbol: Au # 133 coordinates: [ 0.222222223333333, 0.777777776666667, 0.750000000000000 ] mass: 196.966569 reduced_to: 127 - symbol: Au # 134 coordinates: [ 0.555555556666667, 0.777777776666667, 0.750000000000000 ] mass: 196.966569 reduced_to: 127 - symbol: Au # 135 coordinates: [ 0.888888890000000, 0.777777776666667, 0.750000000000000 ] mass: 196.966569 reduced_to: 127 - symbol: Au # 136 coordinates: [ 0.111111110000000, 0.222222223333333, 0.250000000000000 ] mass: 196.966569 reduced_to: 136 - symbol: Au # 137 coordinates: [ 0.444444443333333, 0.222222223333333, 0.250000000000000 ] mass: 196.966569 reduced_to: 136 - symbol: Au # 138 coordinates: [ 0.777777776666667, 0.222222223333333, 0.250000000000000 ] mass: 196.966569 reduced_to: 136 - symbol: Au # 139 coordinates: [ 0.111111110000000, 0.555555556666667, 0.250000000000000 ] mass: 196.966569 reduced_to: 136 - symbol: Au # 140 coordinates: [ 0.444444443333333, 0.555555556666667, 0.250000000000000 ] mass: 196.966569 reduced_to: 136 - symbol: Au # 141 coordinates: [ 0.777777776666667, 0.555555556666667, 0.250000000000000 ] mass: 196.966569 reduced_to: 136 - 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