# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2b9e2459-7109-4ca4-8b95-1064ee601d68/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 Rb4Au6S5 / P-62c (190) / materials id 29090](https://mdr.nims.go.jp/datasets/703b5680-678f-49fd-ae4d-80d498aa04aa) ## 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: - [ 9.917411550000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.958705780000000, 8.588730340000000, 0.000000000000000 ] # b - 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symbol: Au # 80 coordinates: [ 0.916927300000000, 0.643605435000000, 0.410267270000000 ] mass: 196.966569 reduced_to: 77 - symbol: Au # 81 coordinates: [ 0.356394565000000, 0.273321870000000, 0.410267270000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 82 coordinates: [ 0.856394565000000, 0.273321870000000, 0.410267270000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 83 coordinates: [ 0.356394565000000, 0.773321870000000, 0.410267270000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 84 coordinates: [ 0.856394565000000, 0.773321870000000, 0.410267270000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 85 coordinates: [ 0.273321870000000, 0.356394565000000, 0.589732730000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 86 coordinates: [ 0.773321870000000, 0.356394565000000, 0.589732730000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 87 coordinates: [ 0.273321870000000, 0.856394565000000, 0.589732730000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 88 coordinates: [ 0.773321870000000, 0.856394565000000, 0.589732730000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 89 coordinates: [ 0.416927300000000, 0.143605435000000, 0.089732730000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 90 coordinates: [ 0.916927300000000, 0.143605435000000, 0.089732730000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 91 coordinates: [ 0.416927300000000, 0.643605435000000, 0.089732730000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 92 coordinates: [ 0.916927300000000, 0.643605435000000, 0.089732730000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 93 coordinates: [ 0.226678130000000, 0.083072700000000, 0.089732730000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 94 coordinates: [ 0.726678130000000, 0.083072700000000, 0.089732730000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 95 coordinates: [ 0.226678130000000, 0.583072700000000, 0.089732730000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 96 coordinates: [ 0.726678130000000, 0.583072700000000, 0.089732730000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 97 coordinates: [ 0.143605435000000, 0.416927300000000, 0.910267270000000 ] mass: 196.966569 reduced_to: 97 - 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symbol: Au # 107 coordinates: [ 0.083072700000000, 0.726678130000000, 0.589732730000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 108 coordinates: [ 0.583072700000000, 0.726678130000000, 0.589732730000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 109 coordinates: [ 0.143605435000000, 0.416927300000000, 0.589732730000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 110 coordinates: [ 0.643605435000000, 0.416927300000000, 0.589732730000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 111 coordinates: [ 0.143605435000000, 0.916927300000000, 0.589732730000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 112 coordinates: [ 0.643605435000000, 0.916927300000000, 0.589732730000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 113 coordinates: [ 0.273321870000000, 0.356394565000000, 0.910267270000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 114 coordinates: [ 0.773321870000000, 0.356394565000000, 0.910267270000000 ] mass: 196.966569 reduced_to: 113 - 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