# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b4a2145f-ce1d-4c16-a048-c6ba08114a2a/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 RbLuSe2 / R-3m (166) / materials id 10785](https://mdr.nims.go.jp/datasets/d7dac280-7618-4ae3-a8ee-a5e62b3e8d6a) ## 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: - [ 2.048383360000002, 1.182634683333332, 7.869576443333325 ] # a - [ -2.048383359999998, 1.182634683333332, 7.869576443333325 ] # b - [ 0.000000000000002, -2.365269366666668, 7.869576443333325 ] # c points: - symbol: Se # 1 coordinates: [ 0.230855310000000, 0.230855310000001, 0.230855310000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.769144700000000, 0.769144690000000, 0.769144700000000 ] mass: 78.960000 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Lu # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 174.966800 reciprocal_lattice: # without 2pi - [ 0.244094933479639, 0.140928275667432, 0.042357213978869 ] # a* - [ -0.244094933479639, 0.140928275667432, 0.042357213978869 ] # b* - [ -0.000000000000000, -0.281856551334865, 0.042357213978869 ] # c*unit_cell: lattice: - [ 4.096766720000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.048383360000000, 3.547904050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.608729329999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.230855310000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.102478030000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.564188640000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.435811360000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.897521970000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769144690000000 ] 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 - 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symbol: Rb # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - 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symbol: Lu # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 174.966800 reduced_to: 82born_effective_charge:- # 1 (Se) - [ -2.735649120000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.735649120000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.835602080000000 ]- # 2 (Se) - [ -2.735649120000000, -0.000000000000000, -0.000000000000000 ] - 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