# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c08ab1a0-682b-4312-a94b-91019bcb8f10/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 BaBiBO4 / Pnma (62) / materials id 559186](https://mdr.nims.go.jp/datasets/e9c2c8c7-9960-4a79-8f7f-54cee20b6afb) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.549400869999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.134275890000000, 0.000000000000000 ] # b - 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symbol: O # 94 coordinates: [ 0.963505595000000, 0.125000000000000, 0.086154150000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.463505595000000, 0.625000000000000, 0.086154150000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.963505595000000, 0.625000000000000, 0.086154150000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.103098720000000, 0.493710705000000, 0.625295430000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.603098720000000, 0.493710705000000, 0.625295430000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.103098720000000, 0.993710705000000, 0.625295430000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.603098720000000, 0.993710705000000, 0.625295430000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.213505595000000, 0.125000000000000, 0.413845850000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.713505595000000, 0.125000000000000, 0.413845850000000 ] mass: 15.999400 reduced_to: 101 - 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