# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5db7caa3-35fb-43fe-bc6f-b9c3ea01d85c/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 K4Au6S5 / P-62c (190) / materials id 29341](https://mdr.nims.go.jp/datasets/394e3d61-cc54-4368-bd9f-c2662c705551) ## 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-62c" number: 190 Hall_symbol: "P -6c -2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.586984510000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.793492250000000, 8.302572130000000, 0.000000000000000 ] # b - 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symbol: Au # 80 coordinates: [ 0.643374815000000, 0.918909315000000, 0.414633410000000 ] mass: 196.966569 reduced_to: 77 - symbol: Au # 81 coordinates: [ 0.275534500000000, 0.356625185000000, 0.414633410000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 82 coordinates: [ 0.775534500000000, 0.356625185000000, 0.414633410000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 83 coordinates: [ 0.275534500000000, 0.856625185000000, 0.414633410000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 84 coordinates: [ 0.775534500000000, 0.856625185000000, 0.414633410000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 85 coordinates: [ 0.356625185000000, 0.275534500000000, 0.585366590000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 86 coordinates: [ 0.856625185000000, 0.275534500000000, 0.585366590000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 87 coordinates: [ 0.356625185000000, 0.775534500000000, 0.585366590000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 88 coordinates: [ 0.856625185000000, 0.775534500000000, 0.585366590000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 89 coordinates: [ 0.143374815000000, 0.418909315000000, 0.085366590000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 90 coordinates: [ 0.643374815000000, 0.418909315000000, 0.085366590000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 91 coordinates: [ 0.143374815000000, 0.918909315000000, 0.085366590000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 92 coordinates: [ 0.643374815000000, 0.918909315000000, 0.085366590000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 93 coordinates: [ 0.081090685000000, 0.224465500000000, 0.085366590000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 94 coordinates: [ 0.581090685000000, 0.224465500000000, 0.085366590000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 95 coordinates: [ 0.081090685000000, 0.724465500000000, 0.085366590000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 96 coordinates: [ 0.581090685000000, 0.724465500000000, 0.085366590000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 97 coordinates: [ 0.418909315000000, 0.143374815000000, 0.914633410000000 ] mass: 196.966569 reduced_to: 97 - 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symbol: Au # 107 coordinates: [ 0.224465500000000, 0.581090685000000, 0.585366590000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 108 coordinates: [ 0.724465500000000, 0.581090685000000, 0.585366590000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 109 coordinates: [ 0.418909315000000, 0.143374815000000, 0.585366590000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 110 coordinates: [ 0.918909315000000, 0.143374815000000, 0.585366590000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 111 coordinates: [ 0.418909315000000, 0.643374815000000, 0.585366590000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 112 coordinates: [ 0.918909315000000, 0.643374815000000, 0.585366590000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 113 coordinates: [ 0.356625185000000, 0.275534500000000, 0.914633410000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 114 coordinates: [ 0.856625185000000, 0.275534500000000, 0.914633410000000 ] mass: 196.966569 reduced_to: 113 - 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