# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b4faf0b2-77e6-4996-acdf-3cee47b9f4b3/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 Ba2NdBiO6 / C2/m (12) / materials id 546321](https://mdr.nims.go.jp/datasets/7c03388d-2410-4a9c-a238-c5b62361670a) ## 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: "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, 2 ]primitive_cell: lattice: - 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symbol: Bi # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 73born_effective_charge:- # 1 (O) - [ -2.935348150000000, -0.000000000000000, -0.682842280000000 ] - [ 0.000000000000000, -1.855389880000000, 0.000000000000000 ] - [ -0.707664660000000, -0.000000000000000, -2.688134630000000 ]- # 2 (O) - [ -2.935348150000000, -0.000000000000000, -0.682842280000000 ] - [ 0.000000000000000, -1.855389880000000, 0.000000000000000 ] - [ -0.707664660000000, -0.000000000000000, -2.688134630000000 ]- # 3 (O) - [ -2.254193030000000, -0.495430490000000, 0.393746000000000 ] - [ -0.476836040000000, -2.784693210000000, 0.634042420000000 ] - [ 0.420586140000000, 0.580658400000000, -2.452710230000000 ]- # 4 (O) - [ -2.254193030000000, -0.495430490000000, 0.393746000000000 ] - [ -0.476836040000000, -2.784693210000000, 0.634042420000000 ] - [ 0.420586140000000, 0.580658400000000, -2.452710230000000 ]- # 5 (O) - [ -2.254193030000000, 0.495430490000000, 0.393746000000000 ] - 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