# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/78429c88-c3fd-4f43-9583-9b65ef8cf977/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 Na3BiO3 / I-43m (217) / materials id 27914](https://mdr.nims.go.jp/datasets/afcb94e1-8a0b-4299-bfbe-d1460072efeb) ## 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: O # 9 coordinates: [ 0.483607590000000, 0.483607590000000, 0.254788540000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.771180950000000, 0.000000000000000, 0.516392410000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.771180950000000, 0.516392410000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.228819050000000, 0.228819050000000, 0.745211460000000 ] mass: 15.999400 - symbol: Na # 13 coordinates: [ 0.278141990000000, 0.525105790000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.278141990000000, 0.000000000000000, 0.525105790000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.753036200000000, 0.474894210000000, 0.474894210000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.474894210000000, 0.474894210000000, 0.753036200000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.721858010000000, 0.721858010000000, 0.246963800000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.525105790000000, 0.278141990000000, 0.000000000000000 ] mass: 22.989769 - 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