# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8c10aa9f-02cb-46db-974e-688a586afbba/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 / Pnnm (58) / materials id 22888](https://mdr.nims.go.jp/datasets/e1b297b3-8c91-4b78-a10e-b25e03d5c6e8) ## 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: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 6.503629059999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.846744380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.296183930000000 ] # 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: [ 0.260195010000000, 0.341654630000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.739804990000000, 0.658345370000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.760195010000000, 0.158345370000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.239804990000000, 0.841654630000000, 0.500000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.153760306864734, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.146054817370004, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.232764708470012 ] # c*unit_cell: lattice: - [ 6.503629060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.846744380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.296183930000000 ] # 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: [ 0.260195010000000, 0.341654630000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.739804990000000, 0.658345370000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.760195010000000, 0.158345370000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.239804990000000, 0.841654630000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 6supercell: lattice: - [ 19.510887179999997, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.693488759999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.184735719999999 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - 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