# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e70ea386-6ce2-4fa4-b9d1-b6fad7b5b34b/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 NdTlSe2 / R-3m (166) / materials id 568588](https://mdr.nims.go.jp/datasets/c8585932-10a5-4be6-9aac-55dc53b26dd1) ## 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: - [ 2.120583043333335, 1.224319189999999, 7.564128483333326 ] # a - [ -2.120583046666665, 1.224319189999999, 7.564128483333326 ] # b - [ 0.000000003333335, -2.448638380000001, 7.564128483333326 ] # c points: - symbol: Nd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 - symbol: Tl # 2 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 204.383300 - symbol: Se # 3 coordinates: [ 0.738633470000000, 0.738633460000000, 0.738633470000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.261366540000000, 0.261366540000001, 0.261366540000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.235784210940911, 0.136130078186261, 0.044067645607527 ] # a* - [ -0.235784210940911, 0.136130077544315, 0.044067645607527 ] # b* - [ -0.000000000000000, -0.272260155730577, 0.044067645607527 ] # c*unit_cell: lattice: - [ 4.241166090000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.120583050000000, 3.672957570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.692385450000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 144.242000 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 204.383300 reduced_to: 4 - symbol: Tl # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 4 - symbol: Tl # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 204.383300 reduced_to: 4 - symbol: Se # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.071966800000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.261366540000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.405300130000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.594699870000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.738633460000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.928033200000000 ] mass: 78.960000 reduced_to: 8supercell: lattice: - [ 12.723498270000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.361749150000000, 11.018872710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.692385450000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 144.242000 reduced_to: 1 - 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symbol: Se # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.071966800000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.071966800000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.071966800000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.071966800000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.071966800000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.071966800000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.261366540000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.261366540000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.261366540000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.261366540000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.261366540000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.261366540000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.261366540000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.261366540000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.261366540000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.405300130000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.405300130000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.405300130000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.405300130000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.405300130000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.405300130000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.405300130000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.405300130000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.405300130000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.594699870000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.594699870000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.594699870000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.594699870000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.594699870000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.594699870000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.594699870000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.594699870000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.594699870000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.738633460000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.738633460000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.738633460000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.738633460000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.738633460000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.738633460000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.738633460000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.738633460000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.738633460000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.928033200000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.928033200000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.928033200000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.928033200000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.928033200000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.928033200000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.928033200000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.928033200000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.928033200000000 ] mass: 78.960000 reduced_to: 64born_effective_charge:- # 1 (Nd) - [ 4.643165800000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.643165790000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.711888760000000 ]- # 2 (Tl) - [ 1.801721810000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.801721810000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.108652100000000 ]- # 3 (Se) - [ -3.222443800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.222443800000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.910270430000000 ]- # 4 (Se) - [ -3.222443800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.222443800000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.910270430000000 ]dielectric_constant: - [ 9.242324119999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.242324119999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.945559080000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0710764300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0142587600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0140548900000000, 0.0000000000000000, 0.0000000000000000 ] - 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