# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/318db62f-d78f-44d7-a103-50953aea9d5b/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 Nb2O5 / C2/m (12) / materials id 1595](https://mdr.nims.go.jp/datasets/29de616d-aad3-484c-baa5-ae0681b1257b) ## 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, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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symbol: Nb # 108 coordinates: [ 0.646610150000000, 0.833333333333333, 0.854625843333333 ] mass: 92.906380 reduced_to: 100 - symbol: Nb # 109 coordinates: [ 0.353389850000000, 0.166666666666667, 0.145374156666667 ] mass: 92.906380 reduced_to: 91 - symbol: Nb # 110 coordinates: [ 0.353389850000000, 0.500000000000000, 0.145374156666667 ] mass: 92.906380 reduced_to: 91 - symbol: Nb # 111 coordinates: [ 0.353389850000000, 0.833333333333333, 0.145374156666667 ] mass: 92.906380 reduced_to: 91 - symbol: Nb # 112 coordinates: [ 0.353389850000000, 0.166666666666667, 0.478707490000000 ] mass: 92.906380 reduced_to: 91 - symbol: Nb # 113 coordinates: [ 0.353389850000000, 0.500000000000000, 0.478707490000000 ] mass: 92.906380 reduced_to: 91 - symbol: Nb # 114 coordinates: [ 0.353389850000000, 0.833333333333333, 0.478707490000000 ] mass: 92.906380 reduced_to: 91 - symbol: Nb # 115 coordinates: [ 0.353389850000000, 0.166666666666667, 0.812040823333333 ] mass: 92.906380 reduced_to: 91 - symbol: Nb # 116 coordinates: [ 0.353389850000000, 0.500000000000000, 0.812040823333333 ] mass: 92.906380 reduced_to: 91 - symbol: Nb # 117 coordinates: [ 0.353389850000000, 0.833333333333333, 0.812040823333333 ] mass: 92.906380 reduced_to: 91 - symbol: Nb # 118 coordinates: [ 0.146610150000000, 0.000000000000000, 0.187959176666667 ] mass: 92.906380 reduced_to: 100 - symbol: Nb # 119 coordinates: [ 0.146610150000000, 0.333333333333333, 0.187959176666667 ] mass: 92.906380 reduced_to: 100 - symbol: Nb # 120 coordinates: [ 0.146610150000000, 0.666666666666667, 0.187959176666667 ] mass: 92.906380 reduced_to: 100 - symbol: Nb # 121 coordinates: [ 0.146610150000000, 0.000000000000000, 0.521292510000000 ] mass: 92.906380 reduced_to: 100 - symbol: Nb # 122 coordinates: [ 0.146610150000000, 0.333333333333333, 0.521292510000000 ] mass: 92.906380 reduced_to: 100 - symbol: Nb # 123 coordinates: [ 0.146610150000000, 0.666666666666667, 0.521292510000000 ] mass: 92.906380 reduced_to: 100 - symbol: Nb # 124 coordinates: [ 0.146610150000000, 0.000000000000000, 0.854625843333333 ] mass: 92.906380 reduced_to: 100 - symbol: Nb # 125 coordinates: [ 0.146610150000000, 0.333333333333333, 0.854625843333333 ] mass: 92.906380 reduced_to: 100 - 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