# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e5b0b4fd-d8fd-4ccc-be6a-fa67e7bcd1ca/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 BaAgTeF / P4/nmm (129) / materials id 16742](https://mdr.nims.go.jp/datasets/efe9d960-659c-42d3-a352-20a365636850) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.507815740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.507815740000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, 0.221836928942442, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.105526893261237 ] # c*unit_cell: lattice: - [ 4.507815740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.507815740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.476257370000001 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.315262600000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.684737400000000 ] mass: 127.600000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.149864880000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.850135120000000 ] mass: 137.327000 reduced_to: 8supercell: lattice: - [ 13.523447220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.523447220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.952514740000002 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: Ag # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 107.868200 reduced_to: 55 - symbol: Te # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.157631300000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.157631300000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.157631300000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.157631300000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.157631300000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.157631300000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.157631300000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.157631300000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.157631300000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.657631300000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 83 coordinates: [ 0.333333333333333, 0.166666666666667, 0.657631300000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 84 coordinates: [ 0.666666666666667, 0.166666666666667, 0.657631300000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.657631300000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 86 coordinates: [ 0.333333333333333, 0.500000000000000, 0.657631300000000 ] mass: 127.600000 reduced_to: 73 - 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symbol: Te # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.342368700000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.342368700000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.342368700000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.342368700000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.842368700000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.842368700000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.842368700000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.842368700000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.842368700000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.842368700000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.842368700000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.842368700000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.842368700000000 ] mass: 127.600000 reduced_to: 91 - symbol: Ba # 109 coordinates: [ 0.166666666666667, 0.000000000000000, 0.074932440000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.074932440000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.833333333333333, 0.000000000000000, 0.074932440000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.166666666666667, 0.333333333333333, 0.074932440000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 113 coordinates: [ 0.500000000000000, 0.333333333333333, 0.074932440000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 114 coordinates: [ 0.833333333333333, 0.333333333333333, 0.074932440000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 115 coordinates: [ 0.166666666666667, 0.666666666666667, 0.074932440000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 116 coordinates: [ 0.500000000000000, 0.666666666666667, 0.074932440000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 117 coordinates: [ 0.833333333333333, 0.666666666666667, 0.074932440000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 118 coordinates: [ 0.166666666666667, 0.000000000000000, 0.574932440000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 119 coordinates: [ 0.500000000000000, 0.000000000000000, 0.574932440000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 120 coordinates: [ 0.833333333333333, 0.000000000000000, 0.574932440000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 121 coordinates: [ 0.166666666666667, 0.333333333333333, 0.574932440000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 122 coordinates: [ 0.500000000000000, 0.333333333333333, 0.574932440000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 123 coordinates: [ 0.833333333333333, 0.333333333333333, 0.574932440000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 124 coordinates: [ 0.166666666666667, 0.666666666666667, 0.574932440000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 125 coordinates: [ 0.500000000000000, 0.666666666666667, 0.574932440000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 126 coordinates: [ 0.833333333333333, 0.666666666666667, 0.574932440000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 127 coordinates: [ 0.000000000000000, 0.166666666666667, 0.425067560000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 128 coordinates: [ 0.333333333333333, 0.166666666666667, 0.425067560000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 129 coordinates: [ 0.666666666666667, 0.166666666666667, 0.425067560000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 130 coordinates: [ 0.000000000000000, 0.500000000000000, 0.425067560000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 131 coordinates: [ 0.333333333333333, 0.500000000000000, 0.425067560000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 132 coordinates: [ 0.666666666666667, 0.500000000000000, 0.425067560000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 133 coordinates: [ 0.000000000000000, 0.833333333333333, 0.425067560000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 134 coordinates: [ 0.333333333333333, 0.833333333333333, 0.425067560000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 135 coordinates: [ 0.666666666666667, 0.833333333333333, 0.425067560000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 136 coordinates: [ 0.000000000000000, 0.166666666666667, 0.925067560000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 137 coordinates: [ 0.333333333333333, 0.166666666666667, 0.925067560000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 138 coordinates: [ 0.666666666666667, 0.166666666666667, 0.925067560000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 139 coordinates: [ 0.000000000000000, 0.500000000000000, 0.925067560000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 140 coordinates: [ 0.333333333333333, 0.500000000000000, 0.925067560000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 141 coordinates: [ 0.666666666666667, 0.500000000000000, 0.925067560000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 142 coordinates: [ 0.000000000000000, 0.833333333333333, 0.925067560000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 143 coordinates: [ 0.333333333333333, 0.833333333333333, 0.925067560000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 144 coordinates: [ 0.666666666666667, 0.833333333333333, 0.925067560000000 ] mass: 137.327000 reduced_to: 127born_effective_charge:- # 1 (F) - [ -1.511156350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.511156340000000, 0.000000000000000 ] - 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