# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/22fa4ceb-3db1-4f65-af3e-9765c3f40a51/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 NaBiO3 / R-3 (148) / materials id 23054](https://mdr.nims.go.jp/datasets/6b4699a4-9b64-4dc7-9b63-0b4775b94cc8) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Bi # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.342869930000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.342869930000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.342869930000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.657130070000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.657130070000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.657130070000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.657130070000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.676203270000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.676203270000000 ] mass: 208.980400 reduced_to: 97 - 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