# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5025d9bc-80dc-4271-abc5-a91c0b102254/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 HBr / Cmc2_1 (36) / materials id 632229](https://mdr.nims.go.jp/datasets/30d43277-8641-4084-8801-ec82e8f4a12d) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.133408665000000, -2.573744550000000, 0.000000000000000 ] # a - [ 3.133408665000000, 2.573744550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.138161049999999 ] # c points: - symbol: H # 1 coordinates: [ 0.962635180000000, 0.037364820000000, 0.694116690000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.037364820000000, 0.962635180000000, 0.194116690000000 ] mass: 1.007940 - symbol: Br # 3 coordinates: [ 0.756731020000000, 0.243268980000000, 0.484883310000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.243268980000000, 0.756731020000000, 0.984883310000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.159570631684584, -0.194269474023753, 0.000000000000000 ] # a* - [ 0.159570631684584, 0.194269474023753, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.194622159614868 ] # c*unit_cell: lattice: - [ 6.266817330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.147489100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.138161050000000 ] # c points: - symbol: H # 1 coordinates: [ 0.500000000000000, 0.537364820000000, 0.694116690000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.462635180000000, 0.194116690000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.000000000000000, 0.037364820000000, 0.694116690000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.000000000000000, 0.962635180000000, 0.194116690000000 ] mass: 1.007940 reduced_to: 2 - symbol: Br # 5 coordinates: [ 0.500000000000000, 0.743268980000000, 0.484883310000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.256731020000000, 0.984883310000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.000000000000000, 0.243268980000000, 0.484883310000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 8 coordinates: [ 0.000000000000000, 0.756731020000000, 0.984883310000000 ] mass: 79.904000 reduced_to: 6supercell: lattice: - [ 12.533634660000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.442467299999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.414483149999999 ] # c points: - symbol: H # 1 coordinates: [ 0.250000000000000, 0.179121606666667, 0.231372230000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.750000000000000, 0.179121606666667, 0.231372230000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.250000000000000, 0.512454940000000, 0.231372230000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.750000000000000, 0.512454940000000, 0.231372230000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.250000000000000, 0.845788273333333, 0.231372230000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 6 coordinates: [ 0.750000000000000, 0.845788273333333, 0.231372230000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 7 coordinates: [ 0.250000000000000, 0.179121606666667, 0.564705563333333 ] mass: 1.007940 reduced_to: 1 - 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symbol: Br # 107 coordinates: [ 0.250000000000000, 0.752243673333333, 0.994961103333333 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 108 coordinates: [ 0.750000000000000, 0.752243673333333, 0.994961103333333 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 109 coordinates: [ 0.000000000000000, 0.081089660000000, 0.161627770000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 110 coordinates: [ 0.500000000000000, 0.081089660000000, 0.161627770000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 111 coordinates: [ 0.000000000000000, 0.414422993333333, 0.161627770000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 112 coordinates: [ 0.500000000000000, 0.414422993333333, 0.161627770000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 113 coordinates: [ 0.000000000000000, 0.747756326666667, 0.161627770000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 114 coordinates: [ 0.500000000000000, 0.747756326666667, 0.161627770000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 115 coordinates: [ 0.000000000000000, 0.081089660000000, 0.494961103333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 116 coordinates: [ 0.500000000000000, 0.081089660000000, 0.494961103333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 117 coordinates: [ 0.000000000000000, 0.414422993333333, 0.494961103333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 118 coordinates: [ 0.500000000000000, 0.414422993333333, 0.494961103333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 119 coordinates: [ 0.000000000000000, 0.747756326666667, 0.494961103333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 120 coordinates: [ 0.500000000000000, 0.747756326666667, 0.494961103333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 121 coordinates: [ 0.000000000000000, 0.081089660000000, 0.828294436666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 122 coordinates: [ 0.500000000000000, 0.081089660000000, 0.828294436666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 123 coordinates: [ 0.000000000000000, 0.414422993333333, 0.828294436666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 124 coordinates: [ 0.500000000000000, 0.414422993333333, 0.828294436666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 125 coordinates: [ 0.000000000000000, 0.747756326666667, 0.828294436666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 126 coordinates: [ 0.500000000000000, 0.747756326666667, 0.828294436666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 127 coordinates: [ 0.000000000000000, 0.252243673333333, 0.328294436666667 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 128 coordinates: [ 0.500000000000000, 0.252243673333333, 0.328294436666667 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 129 coordinates: [ 0.000000000000000, 0.585577006666667, 0.328294436666667 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 130 coordinates: [ 0.500000000000000, 0.585577006666667, 0.328294436666667 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 131 coordinates: [ 0.000000000000000, 0.918910340000000, 0.328294436666667 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 132 coordinates: [ 0.500000000000000, 0.918910340000000, 0.328294436666667 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 133 coordinates: [ 0.000000000000000, 0.252243673333333, 0.661627770000000 ] mass: 79.904000 reduced_to: 91 - 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