# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6ea2f783-1fb3-4c98-8d66-a1e37e57d95e/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 CdBr2 / R-3m (166) / materials id 568722](https://mdr.nims.go.jp/datasets/ce1f2b9c-294b-4b59-a437-50d9db94fb98) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 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: - [ 1.983097953333335, 1.144942139999999, 12.711046016666653 ] # a - [ -1.983097956666665, 1.144942139999999, 12.711046016666653 ] # b - [ 0.000000003333335, -2.289884280000001, 12.711046016666653 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 112.411000 - symbol: Br # 3 coordinates: [ 0.207546110000000, 0.207546110000001, 0.207546110000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.792453890000000, 0.792453880000000, 0.792453890000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.625782760000000, 0.625782770000001, 0.625782760000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.374217240000000, 0.374217250000000, 0.374217240000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.252130762748933, 0.145567763875723, 0.026223910518164 ] # a* - [ -0.252130762748933, 0.145567763141680, 0.026223910518164 ] # b* - [ 0.000000000000000, -0.291135527017403, 0.026223910518164 ] # c*unit_cell: lattice: - [ 3.966195910000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.983097960000000, 3.434826420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 38.133138049999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 112.411000 reduced_to: 2 - 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