# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fe7ee670-8d2f-47d8-9185-e8f8cf80fe9c/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 Bi2Te2S / R-3m (166) / materials id 27910](https://mdr.nims.go.jp/datasets/ac751e1d-4a89-4ce0-9507-983639522ce4) ## 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: - 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[ -2.120607330000000, 3.672999650000000, -0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 29.439014759999999 ] # c points: - symbol: S # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 32.065000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.118382950000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.214950390000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.451716280000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.548283720000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785049610000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.881617050000000 ] mass: 127.600000 reduced_to: 5 - symbol: Bi # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.057644470000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.275688870000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.390977800000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.609022200000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.724311130000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.942355530000000 ] mass: 208.980400 reduced_to: 11supercell: lattice: - [ 12.723643979999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.361821989999999, 11.018998950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 29.439014759999999 ] # c points: - symbol: S # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: S # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 32.065000 reduced_to: 1 - symbol: Te # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.118382950000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.118382950000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.118382950000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.118382950000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.118382950000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.118382950000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.118382950000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.118382950000000 ] mass: 127.600000 reduced_to: 28 - 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symbol: Te # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.214950390000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.451716280000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.451716280000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.451716280000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.451716280000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.451716280000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.451716280000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.451716280000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.451716280000000 ] mass: 127.600000 reduced_to: 28 - 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symbol: Bi # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.390977800000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.609022200000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.609022200000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.609022200000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.609022200000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.609022200000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.609022200000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.609022200000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.609022200000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.609022200000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 118 coordinates: [ 0.222222223333333, 0.111111110000000, 0.724311130000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 119 coordinates: [ 0.555555556666667, 0.111111110000000, 0.724311130000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 120 coordinates: [ 0.888888890000000, 0.111111110000000, 0.724311130000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 121 coordinates: [ 0.222222223333333, 0.444444443333333, 0.724311130000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 122 coordinates: [ 0.555555556666667, 0.444444443333333, 0.724311130000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 123 coordinates: [ 0.888888890000000, 0.444444443333333, 0.724311130000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 124 coordinates: [ 0.222222223333333, 0.777777776666667, 0.724311130000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 125 coordinates: [ 0.555555556666667, 0.777777776666667, 0.724311130000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 126 coordinates: [ 0.888888890000000, 0.777777776666667, 0.724311130000000 ] mass: 208.980400 reduced_to: 82 - symbol: Bi # 127 coordinates: [ 0.222222223333333, 0.111111110000000, 0.942355530000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 128 coordinates: [ 0.555555556666667, 0.111111110000000, 0.942355530000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 129 coordinates: [ 0.888888890000000, 0.111111110000000, 0.942355530000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 130 coordinates: [ 0.222222223333333, 0.444444443333333, 0.942355530000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 131 coordinates: [ 0.555555556666667, 0.444444443333333, 0.942355530000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 132 coordinates: [ 0.888888890000000, 0.444444443333333, 0.942355530000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 133 coordinates: [ 0.222222223333333, 0.777777776666667, 0.942355530000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 134 coordinates: [ 0.555555556666667, 0.777777776666667, 0.942355530000000 ] mass: 208.980400 reduced_to: 91 - 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