# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3e234e7c-e626-4185-84c4-543831bf303d/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 BaS3 / P-42_1m (113) / materials id 239](https://mdr.nims.go.jp/datasets/1b6124c7-3920-44ec-b424-d659f6d57b7d) ## 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: "P-42_1m" number: 113 Hall_symbol: "P -4 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 6.825049180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.825049180000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, 0.146519090723973, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.242517953713246 ] # c*unit_cell: lattice: - [ 6.825049180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.825049180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.123406060000000 ] # c points: - symbol: S # 1 coordinates: [ 0.680796370000000, 0.819203630000000, 0.483411760000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.819203630000000, 0.319203630000000, 0.516588240000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.210167300000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.789832700000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.319203630000000, 0.180796370000000, 0.483411760000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.180796370000000, 0.680796370000000, 0.516588240000000 ] mass: 32.065000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 8supercell: lattice: - [ 13.650098359999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.650098359999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.493624239999999 ] # c points: - symbol: S # 1 coordinates: [ 0.340398185000000, 0.409601815000000, 0.120852940000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.840398185000000, 0.409601815000000, 0.120852940000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.340398185000000, 0.909601815000000, 0.120852940000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.840398185000000, 0.909601815000000, 0.120852940000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.340398185000000, 0.409601815000000, 0.370852940000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: S # 96 coordinates: [ 0.590398185000000, 0.840398185000000, 0.879147060000000 ] mass: 32.065000 reduced_to: 81 - symbol: Ba # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 121 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 122 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 123 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 124 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 125 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 126 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 127 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 128 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113born_effective_charge:- # 1 (S) - [ -1.508481610000000, -0.136027600000000, -0.284269890000000 ] - [ -0.136027600000000, -1.508481610000000, 0.284269890000000 ] - 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