# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c59865df-f1fa-4476-b4da-e2ef090f4d42/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 Ba2TaBiO6 / R-3 (148) / materials id 23092](https://mdr.nims.go.jp/datasets/0913f4d6-127e-457f-a733-074411579c84) ## 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: Ba # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.081892670000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.081892670000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.081892670000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.081892670000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.584774000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.584774000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.584774000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.584774000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ta # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 180.947880 reduced_to: 97 - symbol: Bi # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 208.980400 reduced_to: 109 - 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