# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b46282f-8616-46ca-a8fd-51886322e569/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 GaS / R-3m (166) / materials id 9889](https://mdr.nims.go.jp/datasets/c2e95c96-042f-40af-ae46-e5d0678b8161) ## 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: - [ 1.787465913333335, 1.031993926666666, 7.836566563333325 ] # a - [ -1.787465916666665, 1.031993926666666, 7.836566563333325 ] # b - [ 0.000000003333335, -2.063987853333334, 7.836566563333325 ] # c points: - symbol: S # 1 coordinates: [ 0.235655060000000, 0.235655050000002, 0.235655060000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.764344940000000, 0.764344950000001, 0.764344940000000 ] mass: 32.065000 - symbol: Ga # 3 coordinates: [ 0.948340480000000, 0.948340490000002, 0.948340480000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.051659520000000, 0.051659510000001, 0.051659520000000 ] mass: 69.723000 reciprocal_lattice: # without 2pi - [ 0.279725613676947, 0.161499658889668, 0.042535634788451 ] # a* - [ -0.279725613676947, 0.161499657986156, 0.042535634788451 ] # b* - [ -0.000000000000000, -0.322999316875825, 0.042535634788451 ] # c*unit_cell: lattice: - [ 3.574931830000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.787465920000000, 3.095981780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.509699690000001 ] # c points: - symbol: S # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.568988390000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.431011610000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.902321730000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.764344940000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.235655060000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.097678270000000 ] mass: 32.065000 reduced_to: 2 - symbol: Ga # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.615007150000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.384992850000000 ] mass: 69.723000 reduced_to: 8 - symbol: Ga # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.948340490000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.718326180000000 ] mass: 69.723000 reduced_to: 8 - symbol: Ga # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.281673820000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.051659510000000 ] mass: 69.723000 reduced_to: 8supercell: lattice: - [ 10.724795490000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.362397760000000, 9.287945340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.509699690000001 ] # c points: - symbol: S # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.568988390000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.568988390000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.568988390000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: S # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.097678270000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.097678270000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.097678270000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.097678270000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.097678270000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.097678270000000 ] mass: 32.065000 reduced_to: 10 - symbol: Ga # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.615007150000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.615007150000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.615007150000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.615007150000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.615007150000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.615007150000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.615007150000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.615007150000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.615007150000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.384992850000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.384992850000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.384992850000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.384992850000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.384992850000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.384992850000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.384992850000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.384992850000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.384992850000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.948340490000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.948340490000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.948340490000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.948340490000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.948340490000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.948340490000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.948340490000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.948340490000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.948340490000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.718326180000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.718326180000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.718326180000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.718326180000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.718326180000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.718326180000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.718326180000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.718326180000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.718326180000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.281673820000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.281673820000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.281673820000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.281673820000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.281673820000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.281673820000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.281673820000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.281673820000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.281673820000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.051659510000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.051659510000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.051659510000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.051659510000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.051659510000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.051659510000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.051659510000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.051659510000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.051659510000000 ] mass: 69.723000 reduced_to: 64born_effective_charge:- # 1 (S) - [ -2.356702240000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.356702240000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.916932000000000 ]- # 2 (S) - [ -2.356702240000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.356702240000000, 0.000000000000001 ] - [ -0.000000000000000, -0.000000000000000, -0.916932000000000 ]- # 3 (Ga) - [ 2.356702240000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.356702240000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.916932000000000 ]- # 4 (Ga) - [ 2.356702240000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.356702240000000, -0.000000000000001 ] - [ 0.000000000000000, 0.000000000000000, 0.916932000000000 ]dielectric_constant: - [ 7.255257740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.255257730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.141143310000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0947113000000000, -0.0008973400000000, -0.0010586600000000 ] - [ 0.0102598100000000, 0.0011549900000000, 0.0021784700000000 ] - [ 0.0100944300000000, -0.0011262700000000, -0.0025724100000000 ] - 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