# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6144b42-e941-4802-a872-45fb0eb19bf9/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 CsEr(NbBr3)6 / P-31c (163) / materials id 569903](https://mdr.nims.go.jp/datasets/02206d58-4e48-4f62-a7d6-e832ec4afd35) ## 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: "P-31c" number: 163 Hall_symbol: "-P 3 2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.663972220000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.831986120000000, 8.369245440000000, 0.000000000000000 ] # b - 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symbol: Er # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 4 - symbol: Nb # 5 coordinates: [ 0.038564050000000, 0.847277190000000, 0.066211440000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 6 coordinates: [ 0.191286860000000, 0.152722810000000, 0.566211440000000 ] mass: 92.906380 reduced_to: 6 - symbol: Nb # 7 coordinates: [ 0.152722810000000, 0.961435950000000, 0.433788560000000 ] mass: 92.906380 reduced_to: 7 - symbol: Nb # 8 coordinates: [ 0.847277190000000, 0.038564050000000, 0.566211440000000 ] mass: 92.906380 reduced_to: 8 - symbol: Nb # 9 coordinates: [ 0.808713140000000, 0.847277190000000, 0.433788560000000 ] mass: 92.906380 reduced_to: 9 - symbol: Nb # 10 coordinates: [ 0.961435950000000, 0.808713140000000, 0.566211440000000 ] mass: 92.906380 reduced_to: 10 - symbol: Nb # 11 coordinates: [ 0.808713140000000, 0.961435950000000, 0.066211440000000 ] mass: 92.906380 reduced_to: 11 - 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symbol: Br # 48 coordinates: [ 0.189293410000000, 0.954078940000000, 0.662058140000000 ] mass: 79.904000 reduced_to: 48 - symbol: Br # 49 coordinates: [ 0.916526440000000, 0.550234340000000, 0.661885310000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.550234340000000, 0.633707910000000, 0.338114690000000 ] mass: 79.904000 reduced_to: 50 - symbol: Br # 51 coordinates: [ 0.633707910000000, 0.550234340000000, 0.838114690000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 52 coordinates: [ 0.449765660000000, 0.366292090000000, 0.661885310000000 ] mass: 79.904000 reduced_to: 52supercell: lattice: - [ 9.663972220000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.831986120000000, 8.369245440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.028402679999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Er # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 4 - symbol: Nb # 5 coordinates: [ 0.038564050000000, 0.847277190000000, 0.066211440000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 6 coordinates: [ 0.191286860000000, 0.152722810000000, 0.566211440000000 ] mass: 92.906380 reduced_to: 6 - symbol: Nb # 7 coordinates: [ 0.152722810000000, 0.961435950000000, 0.433788560000000 ] mass: 92.906380 reduced_to: 7 - symbol: Nb # 8 coordinates: [ 0.847277190000000, 0.038564050000000, 0.566211440000000 ] mass: 92.906380 reduced_to: 8 - symbol: Nb # 9 coordinates: [ 0.808713140000000, 0.847277190000000, 0.433788560000000 ] mass: 92.906380 reduced_to: 9 - symbol: Nb # 10 coordinates: [ 0.961435950000000, 0.808713140000000, 0.566211440000000 ] mass: 92.906380 reduced_to: 10 - symbol: Nb # 11 coordinates: [ 0.808713140000000, 0.961435950000000, 0.066211440000000 ] mass: 92.906380 reduced_to: 11 - 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