# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/67d5ebfb-fcfc-4128-a6b3-95034a84add5/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 Rb3H5Pt / P4/mbm (127) / materials id 642845](https://mdr.nims.go.jp/datasets/6f0cc2ec-6fbf-44cb-a34f-6efcf28fcfbb) ## 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: - [ 7.608679390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.608679390000000, 0.000000000000000 ] # b - 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symbol: H # 122 coordinates: [ 0.694888890000000, 0.055111110000000, 0.097963435000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 123 coordinates: [ 0.194888890000000, 0.555111110000000, 0.097963435000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 124 coordinates: [ 0.694888890000000, 0.555111110000000, 0.097963435000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 125 coordinates: [ 0.194888890000000, 0.055111110000000, 0.597963435000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 126 coordinates: [ 0.694888890000000, 0.055111110000000, 0.597963435000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 127 coordinates: [ 0.194888890000000, 0.555111110000000, 0.597963435000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 128 coordinates: [ 0.694888890000000, 0.555111110000000, 0.597963435000000 ] mass: 1.007940 reduced_to: 121 - symbol: Pt # 129 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 130 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 129 - 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symbol: Pt # 139 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 140 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 141 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 142 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 143 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 144 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 137born_effective_charge:- # 1 (Rb) - [ 1.275931390000000, -0.014214930000000, 0.000000000000000 ] - [ 0.014214930000000, 1.275931390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.953017480000000 ]- # 2 (Rb) - [ 1.275931390000000, 0.014214930000000, 0.000000000000000 ] - 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