# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/533ad21c-4d46-4fd7-9ad0-75346aad1944/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 Rb2PtSe2 / Immm (71) / materials id 8622](https://mdr.nims.go.jp/datasets/429e7034-ab9f-40b4-8242-ccfcd7ee68cd) ## 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: "Immm" number: 71 Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.000000000000000, 7.499108800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.151509210000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.500000000000000, 0.786813160000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.500000000000000, 0.213186840000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.000000000000000, 0.286813160000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.713186840000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 2 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.802727590000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.197272410000000 ] mass: 85.467800 reduced_to: 6 - symbol: Rb # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.302727590000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.697272410000000 ] mass: 85.467800 reduced_to: 6 - symbol: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 9supercell: lattice: - [ 11.376737700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.998217600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.303018420000001 ] # c points: - symbol: Se # 1 coordinates: [ 0.166666666666667, 0.393406580000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.500000000000000, 0.393406580000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.833333333333333, 0.393406580000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.166666666666667, 0.893406580000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.500000000000000, 0.893406580000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - 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