# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c7f07f5c-2715-45ad-afbe-549f09e2c533/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 Pd(AuF4)2 / P2_1/c (14) / materials id 8585](https://mdr.nims.go.jp/datasets/395bf2a0-6785-40de-b980-deb7d2f906b0) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.226525340000000, 0.000000000000000, 0.126023200000000 ] # a - [ 0.000000000000000, 11.287018010000001, 0.000000000000000 ] # b - 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symbol: Pd # 105 coordinates: [ 0.833333333333333, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 106 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 107 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 103 - symbol: Pd # 108 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 103 - symbol: Au # 109 coordinates: [ 0.262819400000000, 0.314847320000000, 0.019466140000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 110 coordinates: [ 0.596152733333333, 0.314847320000000, 0.019466140000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 111 coordinates: [ 0.929486066666667, 0.314847320000000, 0.019466140000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 112 coordinates: [ 0.262819400000000, 0.314847320000000, 0.519466140000000 ] mass: 196.966569 reduced_to: 109 - 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