# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/465deaeb-5ae9-41f9-a173-cbe72954bacf/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 Rb3PdF5 / P4/mbm (127) / materials id 8201](https://mdr.nims.go.jp/datasets/9788a590-c6aa-4e19-ae72-5e3c1b26fcfa) ## 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: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.469900060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.469900060000000, 0.000000000000000 ] # b - 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symbol: Pd # 131 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 132 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 133 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 134 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 135 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 136 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 137 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 138 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 139 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 140 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 141 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 142 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 143 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 144 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 137born_effective_charge:- # 1 (F) - [ -0.872061600000000, -0.268269740000000, 0.344254390000000 ] - [ -0.268269740000000, -0.872061600000000, 0.344254390000000 ] - [ 0.371290300000000, 0.371290300000000, -1.168223450000000 ]- # 2 (F) - [ -0.872061600000000, -0.268269740000000, -0.344254390000000 ] - 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