# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/df33789e-f475-4c40-a7a5-a3806454c5a7/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 Te3As2 / R-3m (166) / materials id 9897](https://mdr.nims.go.jp/datasets/029f196b-ee86-4ae7-9334-6661cc827586) ## 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: - [ 2.020327280000002, 1.166436499999999, 9.541806609999989 ] # a - [ -2.020327279999998, 1.166436499999999, 9.541806609999989 ] # b - [ 0.000000000000002, -2.332873000000001, 9.541806609999989 ] # c points: - symbol: As # 1 coordinates: [ 0.396735650000000, 0.396735660000000, 0.396735650000000 ] mass: 74.921600 - symbol: As # 2 coordinates: [ 0.603264340000000, 0.603264350000001, 0.603264340000000 ] mass: 74.921600 - symbol: Te # 3 coordinates: [ 0.785988720000000, 0.785988710000000, 0.785988720000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.214011280000000, 0.214011280000001, 0.214011280000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.247484655060442, 0.142885332091946, 0.034933985455542 ] # a* - [ -0.247484655060441, 0.142885332091946, 0.034933985455542 ] # b* - [ -0.000000000000000, -0.285770664183891, 0.034933985455542 ] # c*unit_cell: lattice: - [ 4.040654560000000, -0.000000000000000, 0.000000000000000 ] # a - 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symbol: Te # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.452655390000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.547344610000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785988720000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.880677950000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 127.600000 reduced_to: 9supercell: lattice: - [ 12.121963680000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.060981840000000, 10.497928500000000, 0.000000000000000 ] # b - 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symbol: As # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.936597680000000 ] mass: 74.921600 reduced_to: 10 - symbol: Te # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.119322050000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.119322050000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.119322050000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.119322050000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.119322050000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.119322050000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.119322050000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.119322050000000 ] mass: 127.600000 reduced_to: 55 - 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symbol: Te # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785988720000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.785988720000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.785988720000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.785988720000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.785988720000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.785988720000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.785988720000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.785988720000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.785988720000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 118 coordinates: [ 0.111111110000000, 0.222222223333333, 0.880677950000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 119 coordinates: [ 0.444444443333333, 0.222222223333333, 0.880677950000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 120 coordinates: [ 0.777777776666667, 0.222222223333333, 0.880677950000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 121 coordinates: [ 0.111111110000000, 0.555555556666667, 0.880677950000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 122 coordinates: [ 0.444444443333333, 0.555555556666667, 0.880677950000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 123 coordinates: [ 0.777777776666667, 0.555555556666667, 0.880677950000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 124 coordinates: [ 0.111111110000000, 0.888888890000000, 0.880677950000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 125 coordinates: [ 0.444444443333333, 0.888888890000000, 0.880677950000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 126 coordinates: [ 0.777777776666667, 0.888888890000000, 0.880677950000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 127 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 128 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 129 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 130 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 131 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 132 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 133 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 134 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 127.600000 reduced_to: 73 - 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