# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0ad59d93-bebd-4212-ac31-afe65b001ab1/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 GeTe / R3m (160) / materials id 938](https://mdr.nims.go.jp/datasets/84ac7715-4776-4c44-b09e-a6cf47db4867) ## 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: "R3m" number: 160 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, 2 ]primitive_cell: lattice: - [ 2.077811170000002, 1.199624836666665, 3.525821086666663 ] # a - [ -2.077811169999998, 1.199624836666665, 3.525821086666663 ] # b - [ 0.000000000000002, -2.399249673333334, 3.525821086666663 ] # c points: - symbol: Ge # 1 coordinates: [ 0.996828950000000, 0.996828940000001, 0.996828950000000 ] mass: 72.640000 - symbol: Te # 2 coordinates: [ 0.524171050000000, 0.524171060000001, 0.524171050000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.240637843909560, 0.138932324150419, 0.094540626180346 ] # a* - [ -0.240637843909560, 0.138932324150419, 0.094540626180346 ] # b* - [ 0.000000000000000, -0.277864648300838, 0.094540626180346 ] # c*unit_cell: lattice: - [ 4.155622340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.077811170000000, 3.598874510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.577463260000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.330162280000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.663495620000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.996828950000000 ] mass: 72.640000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.190837720000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.524171050000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857504380000000 ] mass: 127.600000 reduced_to: 4supercell: lattice: - [ 12.466867019999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.233433509999999, 10.796623530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.154926520000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.165081140000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.165081140000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.165081140000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.165081140000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.165081140000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.165081140000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.165081140000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.165081140000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.165081140000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.665081140000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.665081140000000 ] mass: 72.640000 reduced_to: 1 - 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symbol: Ge # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.498414475000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.498414475000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.498414475000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.498414475000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.498414475000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.498414475000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.498414475000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.998414475000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.998414475000000 ] mass: 72.640000 reduced_to: 1 - 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symbol: Te # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.095418860000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.095418860000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.095418860000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.095418860000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.095418860000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.095418860000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.095418860000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.595418860000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.595418860000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.595418860000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.595418860000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.595418860000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.595418860000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.595418860000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.595418860000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.595418860000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.262085525000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.262085525000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.262085525000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.262085525000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.262085525000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.262085525000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.262085525000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.262085525000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.262085525000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.762085525000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.762085525000000 ] mass: 127.600000 reduced_to: 55 - 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symbol: Te # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.428752190000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.428752190000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.428752190000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.428752190000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.428752190000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.428752190000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.428752190000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.928752190000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.928752190000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.928752190000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.928752190000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.928752190000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.928752190000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.928752190000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.928752190000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.928752190000000 ] mass: 127.600000 reduced_to: 55born_effective_charge:- # 1 (Ge) - [ 5.480310940000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.480310940000000, 0.000000000000000 ] - 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