# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a1fe8880-ad7f-4eef-90b9-fb76c01e6a97/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 RbPbF3 / Pm-3m (221) / materials id 21043](https://mdr.nims.go.jp/datasets/a299a2e1-0395-4983-98eb-d5395edd52da) ## 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: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.784864879999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.784864879999999, 0.000000000000000 ] # b - 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symbol: Rb # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 85.467800 reduced_to: 82 - symbol: Pb # 109 coordinates: [ 0.166666666666667, 0.166666666666667, 0.166666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 110 coordinates: [ 0.500000000000000, 0.166666666666667, 0.166666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 111 coordinates: [ 0.833333333333333, 0.166666666666667, 0.166666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.166666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.166666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 115 coordinates: [ 0.166666666666667, 0.833333333333333, 0.166666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 116 coordinates: [ 0.500000000000000, 0.833333333333333, 0.166666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 117 coordinates: [ 0.833333333333333, 0.833333333333333, 0.166666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 127 coordinates: [ 0.166666666666667, 0.166666666666667, 0.833333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 128 coordinates: [ 0.500000000000000, 0.166666666666667, 0.833333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 129 coordinates: [ 0.833333333333333, 0.166666666666667, 0.833333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 130 coordinates: [ 0.166666666666667, 0.500000000000000, 0.833333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 131 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 132 coordinates: [ 0.833333333333333, 0.500000000000000, 0.833333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 133 coordinates: [ 0.166666666666667, 0.833333333333333, 0.833333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 134 coordinates: [ 0.500000000000000, 0.833333333333333, 0.833333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 135 coordinates: [ 0.833333333333333, 0.833333333333333, 0.833333333333333 ] mass: 207.200000 reduced_to: 109born_effective_charge:- # 1 (F) - [ -3.354853470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.572256450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.572256450000000 ]- # 2 (F) - [ -0.572256450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.354853470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.572256450000000 ]- # 3 (F) - [ -0.572256450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.572256450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.354853470000000 ]- # 4 (Rb) - [ 1.284746640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.284746640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.284746640000000 ]- # 5 (Pb) - [ 3.214619730000000, 0.000000000000000, 0.000000000000000 ] - 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