# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/05e433f6-15b7-4f8b-82d6-d52653df5d25/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 CaBr2 / P4_2/mnm (136) / materials id 571166](https://mdr.nims.go.jp/datasets/873cafa7-bac9-4a1c-85c9-92eb5c4c6dba) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 6.736668860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.736668860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.322603110000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Br # 3 coordinates: [ 0.197716190000000, 0.802283810000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.697716190000000, 0.697716190000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.302283810000000, 0.302283810000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.802283810000000, 0.197716190000000, 0.500000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.148441317330833, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.148441317330833, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.231342081276576 ] # c*unit_cell: lattice: - [ 6.736668860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.736668860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.322603110000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.197716190000000, 0.802283810000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.697716190000000, 0.697716190000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.302283810000000, 0.302283810000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.802283810000000, 0.197716190000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 6supercell: lattice: - [ 13.473337720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.473337720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.290412440000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 17 - 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