# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a1ca681f-ba38-40fc-a0d8-524e8002a289/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 K2RbPdF5 / P4/mbm (127) / materials id 14334](https://mdr.nims.go.jp/datasets/2d6dfeb0-0847-4897-a49d-5548eec4ed6a) ## 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: - [ 7.226524930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.226524930000000, 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) - [ -0.858232440000000, -0.259034360000000, 0.338273710000000 ] - [ -0.259034360000000, -0.858232440000000, 0.338273710000000 ] - [ 0.351094540000000, 0.351094540000000, -1.128206420000000 ]- # 2 (F) - [ -0.858232440000000, -0.259034360000000, -0.338273710000000 ] - 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