# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f23d2362-5c72-4505-9b5b-3a36750f69ef/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 / P2_12_12_1 (19) / materials id 32684](https://mdr.nims.go.jp/datasets/238d7e65-d2c1-4765-8ccb-b71927127cd4) ## 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: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.165229770000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.128778909999999, 0.000000000000000 ] # b - 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symbol: H # 114 coordinates: [ 0.679145570000000, 0.513207776666667, 0.125020460000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 115 coordinates: [ 0.012478903333333, 0.846541110000000, 0.125020460000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 116 coordinates: [ 0.345812236666667, 0.846541110000000, 0.125020460000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 117 coordinates: [ 0.679145570000000, 0.846541110000000, 0.125020460000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 118 coordinates: [ 0.012478903333333, 0.179874443333333, 0.625020460000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 119 coordinates: [ 0.345812236666667, 0.179874443333333, 0.625020460000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 120 coordinates: [ 0.679145570000000, 0.179874443333333, 0.625020460000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 121 coordinates: [ 0.012478903333333, 0.513207776666667, 0.625020460000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 122 coordinates: [ 0.345812236666667, 0.513207776666667, 0.625020460000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 123 coordinates: [ 0.679145570000000, 0.513207776666667, 0.625020460000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 124 coordinates: [ 0.012478903333333, 0.846541110000000, 0.625020460000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 125 coordinates: [ 0.345812236666667, 0.846541110000000, 0.625020460000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 126 coordinates: [ 0.679145570000000, 0.846541110000000, 0.625020460000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 127 coordinates: [ 0.179145570000000, 0.320125556666667, 0.374979540000000 ] mass: 1.007940 reduced_to: 127 - symbol: H # 128 coordinates: [ 0.512478903333333, 0.320125556666667, 0.374979540000000 ] mass: 1.007940 reduced_to: 127 - symbol: H # 129 coordinates: [ 0.845812236666667, 0.320125556666667, 0.374979540000000 ] mass: 1.007940 reduced_to: 127 - symbol: H # 130 coordinates: [ 0.179145570000000, 0.653458890000000, 0.374979540000000 ] mass: 1.007940 reduced_to: 127 - symbol: H # 131 coordinates: [ 0.512478903333333, 0.653458890000000, 0.374979540000000 ] mass: 1.007940 reduced_to: 127 - 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