# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/28d50c36-866b-4e24-901e-6fdb111c2bd9/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 TbNbO4 / C2/c (15) / materials id 12647](https://mdr.nims.go.jp/datasets/4e3e5c97-7f11-460e-97cd-062fc3674475) ## 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/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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symbol: Tb # 129 coordinates: [ 0.250000000000000, 0.629164810000000, 0.583333333333333 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 130 coordinates: [ 0.750000000000000, 0.629164810000000, 0.583333333333333 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 131 coordinates: [ 0.250000000000000, 0.629164810000000, 0.916666666666667 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 132 coordinates: [ 0.750000000000000, 0.629164810000000, 0.916666666666667 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 133 coordinates: [ 0.000000000000000, 0.870835190000000, 0.083333333333333 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 134 coordinates: [ 0.500000000000000, 0.870835190000000, 0.083333333333333 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 135 coordinates: [ 0.000000000000000, 0.870835190000000, 0.416666666666667 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 136 coordinates: [ 0.500000000000000, 0.870835190000000, 0.416666666666667 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 137 coordinates: [ 0.000000000000000, 0.870835190000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 138 coordinates: [ 0.500000000000000, 0.870835190000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 139 coordinates: [ 0.000000000000000, 0.129164810000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 140 coordinates: [ 0.500000000000000, 0.129164810000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 141 coordinates: [ 0.000000000000000, 0.129164810000000, 0.583333333333333 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 142 coordinates: [ 0.500000000000000, 0.129164810000000, 0.583333333333333 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 143 coordinates: [ 0.000000000000000, 0.129164810000000, 0.916666666666667 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 144 coordinates: [ 0.500000000000000, 0.129164810000000, 0.916666666666667 ] mass: 158.925350 reduced_to: 127born_effective_charge:- # 1 (O) - 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