# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ec7ef4b-5769-49ef-9a24-2c52779e9b77/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 RbPrSe2 / R-3m (166) / materials id 10778](https://mdr.nims.go.jp/datasets/58f3432a-ff8e-467d-af39-46f6d4418f1e) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.174051923333335, 1.255189466666665, 7.901679306666658 ] # a - [ -2.174051926666664, 1.255189466666665, 7.901679306666658 ] # b - [ 0.000000003333336, -2.510378933333334, 7.901679306666658 ] # c points: - symbol: Se # 1 coordinates: [ 0.765639280000000, 0.765639270000000, 0.765639280000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.234360720000000, 0.234360720000001, 0.234360720000000 ] mass: 78.960000 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Pr # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.229985307273652, 0.132782079101239, 0.042185125515294 ] # a* - [ -0.229985307273652, 0.132782078490481, 0.042185125515294 ] # b* - [ -0.000000000000000, -0.265564157591720, 0.042185125515294 ] # c*unit_cell: lattice: - [ 4.348103850000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.174051930000000, 3.765568400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.705037919999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.098972610000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.234360720000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.432305950000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.567694050000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.765639280000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.901027390000000 ] mass: 78.960000 reduced_to: 2 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 7 - symbol: Pr # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 140.907650 reduced_to: 10 - symbol: Pr # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 10 - symbol: Pr # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 140.907650 reduced_to: 10supercell: lattice: - [ 13.044311550000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.522155790000000, 11.296705200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.705037919999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.098972610000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.098972610000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.098972610000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.098972610000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.098972610000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.098972610000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.098972610000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.098972610000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.098972610000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.234360720000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.234360720000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.234360720000000 ] mass: 78.960000 reduced_to: 10 - 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symbol: Pr # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 140.907650 reduced_to: 82born_effective_charge:- # 1 (Se) - [ -2.982022990000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.982022990000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.874170430000000 ]- # 2 (Se) - [ -2.982022990000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.982022990000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.874170430000000 ]- # 3 (Rb) - [ 1.092374760000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.092374760000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.885381000000000 ]- # 4 (Pr) - [ 4.871671230000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.871671230000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.862959860000000 ]dielectric_constant: - [ 6.778974620000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 6.778974620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.620094980000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0439338500000000, -0.0002830800000000, -0.0000936300000000 ] - [ 0.0042108400000000, -0.0006430100000000, 0.0004454700000000 ] - [ 0.0041838700000000, 0.0006353300000000, -0.0000519700000000 ] - 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