# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/987ac6e1-0e9f-4b5a-80e9-1dbfaf688261/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 NbSbO4 / Pna2_1 (33) / materials id 3491](https://mdr.nims.go.jp/datasets/fc849427-fa11-4c9d-8b57-b8dc6edbd5ee) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.566711400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.941428560000000, 0.000000000000000 ] # b - 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symbol: Sb # 136 coordinates: [ 0.731985435000000, 0.347959343333333, 0.745094770000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 137 coordinates: [ 0.231985435000000, 0.681292676666667, 0.745094770000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 138 coordinates: [ 0.731985435000000, 0.681292676666667, 0.745094770000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 139 coordinates: [ 0.268014565000000, 0.318707323333333, 0.245094770000000 ] mass: 121.760000 reduced_to: 139 - symbol: Sb # 140 coordinates: [ 0.768014565000000, 0.318707323333333, 0.245094770000000 ] mass: 121.760000 reduced_to: 139 - symbol: Sb # 141 coordinates: [ 0.268014565000000, 0.652040656666667, 0.245094770000000 ] mass: 121.760000 reduced_to: 139 - symbol: Sb # 142 coordinates: [ 0.768014565000000, 0.652040656666667, 0.245094770000000 ] mass: 121.760000 reduced_to: 139 - symbol: Sb # 143 coordinates: [ 0.268014565000000, 0.985373990000000, 0.245094770000000 ] mass: 121.760000 reduced_to: 139 - symbol: Sb # 144 coordinates: [ 0.768014565000000, 0.985373990000000, 0.245094770000000 ] mass: 121.760000 reduced_to: 139born_effective_charge:- # 1 (O) - [ -3.861306020000000, 2.506850180000000, -0.451227920000000 ] - [ 2.601300530000000, -3.881409330000000, 0.274336120000000 ] - [ -0.084844460000000, 0.121062400000000, -1.544420050000000 ]- # 2 (O) - [ -3.861306020000000, 2.506850180000000, 0.451227920000000 ] - [ 2.601300530000000, -3.881409330000000, -0.274336120000000 ] - [ 0.084844460000000, -0.121062400000000, -1.544420050000000 ]- # 3 (O) - [ -3.861306020000000, -2.506850180000000, -0.451227920000000 ] - [ -2.601300530000000, -3.881409330000000, -0.274336120000000 ] - [ -0.084844460000000, -0.121062400000000, -1.544420050000000 ]- # 4 (O) - [ -3.861306020000000, -2.506850180000000, 0.451227920000000 ] - [ -2.601300530000000, -3.881409330000000, 0.274336120000000 ] - [ 0.084844460000000, 0.121062400000000, -1.544420050000000 ]- # 5 (O) - [ -2.653981320000000, -1.212331410000000, -0.146535990000000 ] - [ -0.510966960000000, -2.141117420000000, 0.937121590000000 ] - [ -0.409998870000000, 1.130175680000000, -3.351042320000000 ]- # 6 (O) - [ -2.653981320000000, -1.212331410000000, 0.146535990000000 ] - [ -0.510966960000000, -2.141117420000000, -0.937121590000000 ] - [ 0.409998870000000, -1.130175680000000, -3.351042320000000 ]- # 7 (O) - [ -2.653981320000000, 1.212331410000000, -0.146535990000000 ] - [ 0.510966960000000, -2.141117420000000, -0.937121590000000 ] - [ -0.409998870000000, -1.130175680000000, -3.351042320000000 ]- # 8 (O) - [ -2.653981320000000, 1.212331410000000, 0.146535990000000 ] - [ 0.510966960000000, -2.141117420000000, 0.937121590000000 ] - [ 0.409998870000000, 1.130175680000000, -3.351042320000000 ]- # 9 (O) - [ -2.329006720000000, -0.770479250000000, -0.464097930000000 ] - [ -0.342940380000000, -2.417372840000000, 1.570404730000000 ] - [ -0.802168420000000, 1.782731160000000, -4.616743400000000 ]- # 10 (O) - [ -2.329006720000000, -0.770479250000000, 0.464097930000000 ] - [ -0.342940380000000, -2.417372840000000, -1.570404730000000 ] - [ 0.802168420000000, -1.782731160000000, -4.616743400000000 ]- # 11 (O) - [ -2.329006720000000, 0.770479250000000, -0.464097930000000 ] - [ 0.342940380000000, -2.417372840000000, -1.570404730000000 ] - [ -0.802168420000000, -1.782731160000000, -4.616743400000000 ]- # 12 (O) - [ -2.329006720000000, 0.770479250000000, 0.464097930000000 ] - [ 0.342940380000000, -2.417372840000000, 1.570404730000000 ] - [ 0.802168420000000, 1.782731160000000, -4.616743400000000 ]- # 13 (O) - [ -3.093747660000000, 1.813735590000000, -0.245364690000000 ] - [ 1.959237690000000, -3.680114720000000, 1.396891570000000 ] - [ -0.228896340000000, 1.328677590000000, -2.956069590000000 ]- # 14 (O) - [ -3.093747660000000, 1.813735590000000, 0.245364690000000 ] - [ 1.959237690000000, -3.680114720000000, -1.396891570000000 ] - [ 0.228896340000000, -1.328677590000000, -2.956069590000000 ]- # 15 (O) - [ -3.093747660000000, -1.813735590000000, -0.245364690000000 ] - [ -1.959237690000000, -3.680114720000000, -1.396891570000000 ] - [ -0.228896340000000, -1.328677590000000, -2.956069590000000 ]- # 16 (O) - [ -3.093747660000000, -1.813735590000000, 0.245364690000000 ] - [ -1.959237690000000, -3.680114720000000, 1.396891570000000 ] - [ 0.228896340000000, 1.328677590000000, -2.956069590000000 ]- # 17 (Nb) - [ 7.623445030000000, -0.600259930000000, -0.173784620000000 ] - [ 0.285831490000000, 8.299355850000000, 0.849938470000000 ] - [ -0.717492210000000, -0.214842560000000, 7.247791360000000 ]- # 18 (Nb) - [ 7.623445030000000, -0.600259930000000, 0.173784620000000 ] - [ 0.285831490000000, 8.299355850000000, -0.849938470000000 ] - [ 0.717492210000000, 0.214842560000000, 7.247791360000000 ]- # 19 (Nb) - [ 7.623445030000000, 0.600259930000000, -0.173784620000000 ] - [ -0.285831490000000, 8.299355850000000, -0.849938470000000 ] - [ -0.717492210000000, 0.214842560000000, 7.247791360000000 ]- # 20 (Nb) - [ 7.623445030000000, 0.600259930000000, 0.173784620000000 ] - [ -0.285831490000000, 8.299355850000000, 0.849938470000000 ] - [ 0.717492210000000, -0.214842560000000, 7.247791360000000 ]- # 21 (Sb) - [ 4.314596680000000, -0.234693290000000, 0.036071380000000 ] - [ 0.078852880000000, 3.820658460000000, -0.798312280000000 ] - [ 0.523459290000000, -0.966503060000000, 5.220484000000000 ]- # 22 (Sb) - [ 4.314596680000000, -0.234693290000000, -0.036071380000000 ] - [ 0.078852880000000, 3.820658460000000, 0.798312280000000 ] - [ -0.523459290000000, 0.966503060000000, 5.220484000000000 ]- # 23 (Sb) - [ 4.314596680000000, 0.234693290000000, 0.036071380000000 ] - [ -0.078852880000000, 3.820658460000000, 0.798312280000000 ] - [ 0.523459290000000, 0.966503060000000, 5.220484000000000 ]- # 24 (Sb) - [ 4.314596680000000, 0.234693290000000, -0.036071380000000 ] - [ -0.078852880000000, 3.820658460000000, -0.798312280000000 ] - [ -0.523459290000000, -0.966503060000000, 5.220484000000000 ]dielectric_constant: - [ 6.588486380000000, 0.000000000000000, 0.000000000000000 ] - 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