# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7263d455-36a1-4919-80ce-05d898b6bf30/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 NaLuS2 / R-3m (166) / materials id 9035](https://mdr.nims.go.jp/datasets/d1198ad2-345a-46d5-9a2d-650a5d0597b8) ## 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: - [ 1.924103643333335, 1.110881759999999, 6.576934283333326 ] # a - [ -1.924103646666665, 1.110881759999999, 6.576934283333326 ] # b - [ 0.000000003333335, -2.221763520000001, 6.576934283333326 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.499999990000003, 0.500000000000000 ] mass: 22.989769 - symbol: S # 2 coordinates: [ 0.741075490000000, 0.741075490000002, 0.741075490000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.258924500000000, 0.258924510000003, 0.258924500000000 ] mass: 32.065000 - symbol: Lu # 4 coordinates: [ 1.000000000000000, 0.000000010000002, 0.000000000000000 ] mass: 174.966800 reciprocal_lattice: # without 2pi - [ 0.259861261267971, 0.150030969182327, 0.050682174851288 ] # a* - [ -0.259861261267971, 0.150030968402582, 0.050682174851289 ] # b* - [ 0.000000000000000, -0.300061937584909, 0.050682174851288 ] # c*unit_cell: lattice: - [ 3.848207290000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.924103650000000, 3.332645280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.730802850000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.741075490000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.925591170000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.074408830000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.258924510000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.407742160000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.592257840000000 ] mass: 32.065000 reduced_to: 5 - symbol: Lu # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 174.966800 reduced_to: 10 - symbol: Lu # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 10 - symbol: Lu # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 174.966800 reduced_to: 10supercell: lattice: - [ 11.544621870000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.772310950000000, 9.997935840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.730802850000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - 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symbol: S # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.592257840000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.592257840000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.592257840000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.592257840000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.592257840000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.592257840000000 ] mass: 32.065000 reduced_to: 37 - symbol: Lu # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 174.966800 reduced_to: 82 - symbol: Lu # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 174.966800 reduced_to: 82born_effective_charge:- # 1 (Na) - [ 1.074146050000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.074146050000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.642241350000000 ]- # 2 (S) - [ -2.687963650000000, -0.000000000000000, 0.000000000000000 ] - 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