# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/57e1475f-5c42-4b3c-81f0-256acedcd936/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 568690](https://mdr.nims.go.jp/datasets/3189816c-57cb-4386-9988-02612fee9eca) ## 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:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.983512926666669, 1.145181723333332, 6.369308143333327 ] # a - [ -1.983512923333331, 1.145181723333332, 6.369308143333327 ] # b - [ -0.000000003333331, -2.290363446666668, 6.369308143333327 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Br # 2 coordinates: [ 0.748209860000000, 0.748209850000000, 0.748209860000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.251790150000000, 0.251790150000001, 0.251790150000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.252078014566000, 0.145537308927191, 0.052334307876473 ] # a* - [ -0.252078014566000, 0.145537309660926, 0.052334307876473 ] # b* - [ -0.000000000000000, -0.291074618588118, 0.052334307876473 ] # c*unit_cell: lattice: - [ 3.967025850000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.983512920000000, 3.435545170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.107924430000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 1 - symbol: Br # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.081543190000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.251790150000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.414876520000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.585123480000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.748209850000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.918456810000000 ] mass: 79.904000 reduced_to: 5supercell: lattice: - [ 15.868103400000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.934051680000000, 13.742180680000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.107924430000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 17 coordinates: [ 0.166666667500000, 0.083333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 18 coordinates: [ 0.416666667500000, 0.083333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 19 coordinates: [ 0.666666667500000, 0.083333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 20 coordinates: [ 0.916666667500000, 0.083333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 21 coordinates: [ 0.166666667500000, 0.333333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 22 coordinates: [ 0.416666667500000, 0.333333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 23 coordinates: [ 0.666666667500000, 0.333333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 24 coordinates: [ 0.916666667500000, 0.333333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 25 coordinates: [ 0.166666667500000, 0.583333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 26 coordinates: [ 0.416666667500000, 0.583333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 27 coordinates: [ 0.666666667500000, 0.583333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 28 coordinates: [ 0.916666667500000, 0.583333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 29 coordinates: [ 0.166666667500000, 0.833333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 30 coordinates: [ 0.416666667500000, 0.833333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 31 coordinates: [ 0.666666667500000, 0.833333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 32 coordinates: [ 0.916666667500000, 0.833333332500000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 33 coordinates: [ 0.083333332500000, 0.166666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 34 coordinates: [ 0.333333332500000, 0.166666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 35 coordinates: [ 0.583333332500000, 0.166666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 36 coordinates: [ 0.833333332500000, 0.166666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 37 coordinates: [ 0.083333332500000, 0.416666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 38 coordinates: [ 0.333333332500000, 0.416666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 39 coordinates: [ 0.583333332500000, 0.416666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 40 coordinates: [ 0.833333332500000, 0.416666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 41 coordinates: [ 0.083333332500000, 0.666666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 42 coordinates: [ 0.333333332500000, 0.666666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 43 coordinates: [ 0.583333332500000, 0.666666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 44 coordinates: [ 0.833333332500000, 0.666666667500000, 0.666666670000000 ] mass: 112.411000 reduced_to: 1 - 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