# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/260942d8-0abc-4a8a-a601-f676ebd636ea/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 CrBr3 / R-3 (148) / materials id 27734](https://mdr.nims.go.jp/datasets/9b1dcac4-aa1c-47c0-b0da-f7167755851f) ## 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-3" number: 148 Hall_symbol: "-R 3"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: - [ 3.111529996666670, 1.796441696666665, 6.039346819999993 ] # a - [ -3.111529143333330, 1.796443176666665, 6.039346819999993 ] # b - [ -0.000000853333330, -3.592884873333335, 6.039346819999993 ] # c points: - symbol: Cr # 1 coordinates: [ 0.666718100000000, 0.666718090000000, 0.666718100000000 ] mass: 51.996100 - symbol: Cr # 2 coordinates: [ 0.333281910000000, 0.333281900000002, 0.333281910000000 ] mass: 51.996100 - symbol: Br # 3 coordinates: [ 0.285320190000000, 0.560874200000003, 0.923444850000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.923444850000000, 0.285320180000003, 0.560874210000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.560874210000000, 0.923444840000003, 0.285320190000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.076555160000000, 0.714679810000002, 0.439125800000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.439125800000000, 0.076555150000002, 0.714679820000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.714679820000000, 0.439125790000002, 0.076555160000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.160692693868302, 0.092775919062402, 0.055193606737315 ] # a* - [ -0.160692649739390, 0.092775995393494, 0.055193606737315 ] # b* - [ -0.000000044128913, -0.185551914455896, 0.055193606737315 ] # c*unit_cell: lattice: - [ 6.223059140000000, -0.000001480000000, 0.000000000000000 ] # a - [ -3.111528290000000, 5.389328050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.118040460000000 ] # c points: - symbol: Cr # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000051430000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.666615240000000 ] mass: 51.996100 reduced_to: 2 - symbol: Cr # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333384760000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.999948570000000 ] mass: 51.996100 reduced_to: 2 - symbol: Cr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666718090000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333281910000000 ] mass: 51.996100 reduced_to: 2 - symbol: Br # 7 coordinates: [ 0.362107110000000, 0.999768230000000, 0.923213080000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.000231770000000, 0.362338870000000, 0.923213080000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.637661130000000, 0.637892890000000, 0.923213080000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.333101570000000, 0.304327790000000, 0.743453590000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.695672210000000, 0.028773770000000, 0.743453590000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.971226230000000, 0.666898430000000, 0.743453590000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.028773770000000, 0.333101570000000, 0.256546410000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 14 coordinates: [ 0.666898430000000, 0.695672210000000, 0.256546410000000 ] mass: 79.904000 reduced_to: 8 - 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symbol: Br # 24 coordinates: [ 0.304559560000000, 0.333565100000000, 0.410120260000000 ] mass: 79.904000 reduced_to: 12supercell: lattice: - [ 12.446118280000000, -0.000002960000000, 0.000000000000000 ] # a - [ -6.223056580000000, 10.778656099999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.118040460000000 ] # c points: - symbol: Cr # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.000051430000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.000051430000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.000051430000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.000051430000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.666615240000000 ] mass: 51.996100 reduced_to: 5 - symbol: Cr # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.666615240000000 ] mass: 51.996100 reduced_to: 5 - symbol: Cr # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.666615240000000 ] mass: 51.996100 reduced_to: 5 - symbol: Cr # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.666615240000000 ] mass: 51.996100 reduced_to: 5 - symbol: Cr # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.333384760000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.333384760000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.333384760000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.333384760000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.999948570000000 ] mass: 51.996100 reduced_to: 5 - symbol: Cr # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.999948570000000 ] mass: 51.996100 reduced_to: 5 - symbol: Cr # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.999948570000000 ] mass: 51.996100 reduced_to: 5 - 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