# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8f1c10f4-7270-4aaf-a86c-16cbd2ca1526/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 Ge(BiTe2)2 / R-3m (166) / materials id 27948](https://mdr.nims.go.jp/datasets/a546faed-6917-4dd5-9fc8-eb4b169a3931) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.155131203333335, 1.244265576666665, 13.657479099999987 ] # a - [ -2.155131196666664, 1.244265576666665, 13.657479099999987 ] # b - [ -0.000000006666664, -2.488531153333335, 13.657479099999987 ] # c points: - symbol: Ge # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Te # 2 coordinates: [ 0.866768570000000, 0.866768560000000, 0.866768570000000 ] mass: 127.600000 - symbol: Te # 3 coordinates: [ 0.293610560000000, 0.293610560000001, 0.293610560000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.133231430000000, 0.133231430000000, 0.133231430000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.706389440000000, 0.706389430000000, 0.706389440000000 ] mass: 127.600000 - symbol: Bi # 6 coordinates: [ 0.576398700000000, 0.576398710000001, 0.576398700000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.423601300000000, 0.423601310000000, 0.423601300000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.232004436667243, 0.133947823534435, 0.024406651541816 ] # a* - [ -0.232004436667243, 0.133947824777495, 0.024406651541816 ] # b* - [ -0.000000000000000, -0.267895648311929, 0.024406651541816 ] # c*unit_cell: lattice: - [ 4.310262400000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.155131190000000, 3.732796730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 40.972437300000003 ] # c points: - symbol: Ge # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 72.640000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.200101900000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.293610560000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.133231430000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.039722770000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.533435240000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.626943890000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.466564760000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.373056110000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.866768570000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.960277230000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.799898100000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.706389440000000 ] mass: 127.600000 reduced_to: 7 - symbol: Bi # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.243065370000000 ] mass: 208.980400 reduced_to: 16 - symbol: Bi # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.090267970000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.576398700000000 ] mass: 208.980400 reduced_to: 16 - symbol: Bi # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.423601300000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.909732030000000 ] mass: 208.980400 reduced_to: 16 - symbol: Bi # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.756934630000000 ] mass: 208.980400 reduced_to: 17supercell: lattice: - [ 8.620524800000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.310262380000000, 7.465593460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 40.972437300000003 ] # c points: - symbol: Ge # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 72.640000 reduced_to: 1 - 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symbol: Bi # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.423601300000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.423601300000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.423601300000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.909732030000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.909732030000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.909732030000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.909732030000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.756934630000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.756934630000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.756934630000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.756934630000000 ] mass: 208.980400 reduced_to: 65born_effective_charge:- # 1 (Ge) - [ 8.032517070000001, -0.000000000000000, -0.000000000000001 ] - [ 0.000000000000000, 8.032517070000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.494031330000000 ]- # 2 (Te) - [ -4.687053260000000, 0.000000000000000, 0.000000000000001 ] - [ -0.000000000000000, -4.687053260000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.417094640000000 ]- # 3 (Te) - [ -6.925147720000001, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -6.925147720000001, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -4.657925570000000 ]- # 4 (Te) - [ -4.687053260000000, 0.000000000000000, 0.000000000000001 ] - [ -0.000000000000000, -4.687053260000000, -0.000000000000000 ] - 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