# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ed8aa228-b480-446e-87db-d2c65f5e0f7a/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 TbTaO4 / P2/c (13) / materials id 12932](https://mdr.nims.go.jp/datasets/df1d1dfe-988b-463d-a80e-fb6e4adee80a) ## 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: "P2/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.120259460000000, 0.000000000000000, -0.008212900000000 ] # a - [ 0.000000000000000, 5.427399850000000, 0.000000000000000 ] # b - 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symbol: Tb # 97 coordinates: [ 0.000000000000000, 0.117595775000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 98 coordinates: [ 0.333333333333333, 0.117595775000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 99 coordinates: [ 0.666666666666667, 0.117595775000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 100 coordinates: [ 0.000000000000000, 0.617595775000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 101 coordinates: [ 0.333333333333333, 0.617595775000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 102 coordinates: [ 0.666666666666667, 0.617595775000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 103 coordinates: [ 0.000000000000000, 0.117595775000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 104 coordinates: [ 0.333333333333333, 0.117595775000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 105 coordinates: [ 0.666666666666667, 0.117595775000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 97 - 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symbol: Tb # 115 coordinates: [ 0.000000000000000, 0.382404225000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 109 - symbol: Tb # 116 coordinates: [ 0.333333333333333, 0.382404225000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 109 - symbol: Tb # 117 coordinates: [ 0.666666666666667, 0.382404225000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 109 - symbol: Tb # 118 coordinates: [ 0.000000000000000, 0.882404225000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 109 - symbol: Tb # 119 coordinates: [ 0.333333333333333, 0.882404225000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 109 - symbol: Tb # 120 coordinates: [ 0.666666666666667, 0.882404225000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 109 - symbol: Ta # 121 coordinates: [ 0.166666666666667, 0.153024410000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 121 - symbol: Ta # 122 coordinates: [ 0.500000000000000, 0.153024410000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 121 - symbol: Ta # 123 coordinates: [ 0.833333333333333, 0.153024410000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 121 - symbol: Ta # 124 coordinates: [ 0.166666666666667, 0.653024410000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 121 - symbol: Ta # 125 coordinates: [ 0.500000000000000, 0.653024410000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 121 - symbol: Ta # 126 coordinates: [ 0.833333333333333, 0.653024410000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 121 - symbol: Ta # 127 coordinates: [ 0.166666666666667, 0.153024410000000, 0.625000000000000 ] mass: 180.947880 reduced_to: 121 - symbol: Ta # 128 coordinates: [ 0.500000000000000, 0.153024410000000, 0.625000000000000 ] mass: 180.947880 reduced_to: 121 - symbol: Ta # 129 coordinates: [ 0.833333333333333, 0.153024410000000, 0.625000000000000 ] mass: 180.947880 reduced_to: 121 - symbol: Ta # 130 coordinates: [ 0.166666666666667, 0.653024410000000, 0.625000000000000 ] mass: 180.947880 reduced_to: 121 - 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