# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/328eed60-e6c9-42c0-9cdf-6d211054ecd1/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 Cd4B6O13 / I-43m (217) / materials id 755260](https://mdr.nims.go.jp/datasets/2a28687b-d323-4b41-96b9-c228c2db906d) ## 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: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: B # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 10.811000 - symbol: O # 11 coordinates: [ 0.708051110000000, 0.000000000000000, 0.415741870000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.708051110000000, 0.415741870000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.707690760000000, 0.291948890000000, 0.291948890000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.415741870000000, 0.708051110000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.415741870000000, 0.000000000000000, 0.708051110000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.584258130000000, 0.292309240000000, 0.584258130000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.584258130000000, 0.584258130000000, 0.292309240000000 ] mass: 15.999400 - 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symbol: B # 17 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 18 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 20 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 14 - symbol: O # 21 coordinates: [ 0.853845380000000, 0.561896490000000, 0.146154620000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.853845380000000, 0.146154620000000, 0.561896490000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.938103510000000, 0.353845380000000, 0.353845380000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.146154620000000, 0.853845380000000, 0.561896490000000 ] mass: 15.999400 reduced_to: 25 - 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