# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/817e5c2b-d58c-48a2-906f-cbfcf68dcf3c/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 BiTeI / P3m1 (156) / materials id 22965](https://mdr.nims.go.jp/datasets/d399e260-8aa0-454b-9c1e-a23bf717271a) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.340232340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.170116160000000, 3.758751460000000, 0.000000000000000 ] # b - 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symbol: Bi # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.921304630000000 ] mass: 208.980400 reduced_to: 3supercell: lattice: - [ 17.360929360000000, 0.000000000000000, 0.000000000000000 ] # a - [ -8.680464640000000, 15.035005840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.465193059999997 ] # c points: - symbol: Te # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.223771123333333 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.223771123333333 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.223771123333333 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.223771123333333 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.223771123333333 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.223771123333333 ] mass: 127.600000 reduced_to: 1 - 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