# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f6f81aa5-4d6f-4b7c-a8ce-7e9f18ed6ec0/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 Rb2AgAu3I8 / C2/c (15) / materials id 570536](https://mdr.nims.go.jp/datasets/fc44d046-9072-4d6f-9401-73a498e611ef) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Au # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 10 coordinates: [ 0.393847920000000, 0.417748360000000, 0.195303460000000 ] mass: 196.966569 - symbol: Au # 11 coordinates: [ 0.606152080000000, 0.582251640000000, 0.804696540000000 ] mass: 196.966569 - symbol: Au # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: I # 13 coordinates: [ 0.945030010000000, 0.398829710000000, 0.750491720000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.779683370000000, 0.828910190000000, 0.929645870000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.398829710000000, 0.945030010000000, 0.250491720000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.265196170000000, 0.795425290000000, 0.857144420000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.171089810000000, 0.220316630000000, 0.570354130000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.734803830000000, 0.204574710000000, 0.142855580000000 ] mass: 126.904470 - 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symbol: Au # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 29 - symbol: Au # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 29 - symbol: Au # 31 coordinates: [ 0.405798140000000, 0.005975110000000, 0.195303460000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 32 coordinates: [ 0.405798140000000, 0.505975110000000, 0.195303460000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 33 coordinates: [ 0.094201860000000, 0.244024890000000, 0.804696540000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 34 coordinates: [ 0.094201860000000, 0.744024890000000, 0.804696540000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 35 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 35 - symbol: Au # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 35 - symbol: Au # 37 coordinates: [ 0.594201860000000, 0.005975110000000, 0.304696540000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 38 coordinates: [ 0.594201860000000, 0.505975110000000, 0.304696540000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 39 coordinates: [ 0.905798140000000, 0.244024890000000, 0.695303460000000 ] mass: 196.966569 reduced_to: 27 - symbol: Au # 40 coordinates: [ 0.905798140000000, 0.744024890000000, 0.695303460000000 ] mass: 196.966569 reduced_to: 27 - symbol: Au # 41 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 29 - symbol: Au # 42 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 29 - symbol: Au # 43 coordinates: [ 0.905798140000000, 0.255975110000000, 0.195303460000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 44 coordinates: [ 0.905798140000000, 0.755975110000000, 0.195303460000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 45 coordinates: [ 0.594201860000000, 0.494024890000000, 0.804696540000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 46 coordinates: [ 0.594201860000000, 0.994024890000000, 0.804696540000000 ] mass: 196.966569 reduced_to: 33 - 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