# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0324c45f-dcc1-45aa-ad4b-9f1858f07100/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 Rb2ThF6 / P-62m (189) / materials id 13978](https://mdr.nims.go.jp/datasets/97e3c50c-3794-4554-a630-93bde338f864) ## 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-62m" number: 189 Hall_symbol: "P -6 -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 6.861571860000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.430785940000000, 5.942295550000000, 0.000000000000000 ] # b - 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symbol: Rb # 121 coordinates: [ 0.333333335000000, 0.166666665000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 122 coordinates: [ 0.833333335000000, 0.166666665000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 123 coordinates: [ 0.333333335000000, 0.666666665000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 124 coordinates: [ 0.833333335000000, 0.666666665000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 125 coordinates: [ 0.333333335000000, 0.166666665000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 126 coordinates: [ 0.833333335000000, 0.166666665000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 127 coordinates: [ 0.333333335000000, 0.666666665000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 128 coordinates: [ 0.833333335000000, 0.666666665000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 113 - symbol: Th # 129 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 130 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 131 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 132 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 133 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 134 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 135 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 136 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 137 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 138 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 139 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 141 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 142 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 143 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 144 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 129born_effective_charge:- # 1 (F) - [ -0.890726650000000, 0.237350620000000, 0.000000000000000 ] - [ 0.237350630000000, -1.164795550000000, 0.000000000000000 ] - 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