# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7b4a8a2f-1a4e-4d0c-a87a-d5fbf31a442b/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 Zr4CdO9 / C2/m (12) / materials id 676286](https://mdr.nims.go.jp/datasets/0fbace0c-edec-49cb-9798-cfedb3a12448) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: O # 11 coordinates: [ 0.067966480000000, 0.067966480000000, 0.445413400000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.576604140000000, 0.576604140000000, 0.051212800000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.474696440000000, 0.474696440000000, 0.300801970000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.887658590000000, 0.887658590000000, 0.188858890000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.371980260000000, 0.371980260000000, 0.600556910000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.270356900000000, 0.270356900000000, 0.880849300000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.525303560000000, 0.525303560000000, 0.699198030000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.423395860000000, 0.423395860000000, 0.948787200000000 ] mass: 15.999400 - 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[ 0.029770705800448, -0.290420923540396, 0.000592590888051 ] # a* - [ 0.029770705800448, 0.290420923540396, 0.000592590888051 ] # b* - [ 0.000113056030316, 0.000000000000000, 0.168659595735347 ] # c*unit_cell: lattice: - [ 33.590515109999998, 0.000000000000000, -0.022516420000000 ] # a - [ 0.000000000000000, 3.443278080000000, 0.000000000000000 ] # b - [ -0.118021350000000, 0.000000000000000, 5.929181430000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.587320580000000, 0.000000000000000, 0.676195510000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.106233030000000, 0.000000000000000, 0.173312330000000 ] mass: 91.224000 reduced_to: 2 - symbol: Zr # 3 coordinates: [ 0.412679420000000, 0.000000000000000, 0.323804490000000 ] mass: 91.224000 reduced_to: 3 - symbol: Zr # 4 coordinates: [ 0.393766970000000, 0.500000000000000, 0.826687670000000 ] mass: 91.224000 reduced_to: 4 - symbol: Zr # 5 coordinates: [ 0.291578090000000, 0.500000000000000, 0.116383630000000 ] mass: 91.224000 reduced_to: 5 - 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