# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ba4d3b5-0b5c-43f1-baa4-c51f6a6f5ab9/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 MgBr2 / P-3m1 (164) / materials id 30034](https://mdr.nims.go.jp/datasets/870de28c-4d0b-4eb7-be8b-1c789ea77613) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.818490270000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.909245140000000, 3.306909580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.530022720000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Br # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.230365390000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.769634610000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.261883605637680, 0.151198570512296, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.302397140232664, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.153138823994781 ] # c*unit_cell: lattice: - [ 3.818490270000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.909245140000000, 3.306909580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.530022720000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.230365390000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.769634610000000 ] mass: 79.904000 reduced_to: 3supercell: lattice: - [ 15.273961079999999, 0.000000000000000, 0.000000000000000 ] # a - [ -7.636980560000000, 13.227638320000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.590068160000001 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - 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symbol: Br # 133 coordinates: [ 0.166666667500000, 0.333333332500000, 0.923211536666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 134 coordinates: [ 0.416666667500000, 0.333333332500000, 0.923211536666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 135 coordinates: [ 0.666666667500000, 0.333333332500000, 0.923211536666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 136 coordinates: [ 0.916666667500000, 0.333333332500000, 0.923211536666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 137 coordinates: [ 0.166666667500000, 0.583333332500000, 0.923211536666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 138 coordinates: [ 0.416666667500000, 0.583333332500000, 0.923211536666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 139 coordinates: [ 0.666666667500000, 0.583333332500000, 0.923211536666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 140 coordinates: [ 0.916666667500000, 0.583333332500000, 0.923211536666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 141 coordinates: [ 0.166666667500000, 0.833333332500000, 0.923211536666667 ] mass: 79.904000 reduced_to: 97 - 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