# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0caecb8b-b7b2-4912-a048-2462b7222f98/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 Rb2PtC2 / P-3m1 (164) / materials id 10919](https://mdr.nims.go.jp/datasets/834b4e0e-f062-4ade-8b5a-16c1e105607c) ## 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-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.370018480000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.685009249999999, 4.650572430000000, 0.000000000000000 ] # b - 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symbol: Pt # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 195.084000 reduced_to: 109born_effective_charge:- # 1 (C) - [ -0.597574250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.597574250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.305163520000000 ]- # 2 (C) - [ -0.597574250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.597574250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.305163520000000 ]- # 3 (Rb) - [ 1.258971760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.258971760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.319276640000000 ]- # 4 (Rb) - [ 1.258971760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.258971760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.319276640000000 ]- # 5 (Pt) - [ -1.322795020000000, 0.000000000000000, 0.000000000000000 ] - 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