# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3a070cb0-afb4-4cc3-bfe9-d2f444917f67/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 K3NbO8 / I-42m (121) / materials id 14175](https://mdr.nims.go.jp/datasets/6b46163c-6ea3-46ba-8c65-e222ab4a07d4) ## 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: "I-42m" number: 121 Hall_symbol: "I -4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: K # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: Nb # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 89 - symbol: Nb # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 89 - symbol: Nb # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 89 - symbol: Nb # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 89 - 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[ -0.119099650000000, 0.119099650000000, -0.358106420000000 ]- # 4 (O) - [ -1.289199240000000, -0.588300350000000, 0.021410830000000 ] - [ -0.588300350000000, -1.289199240000000, 0.021410830000000 ] - [ 0.119099650000000, 0.119099650000000, -0.358106420000000 ]- # 5 (O) - [ -0.760709810000000, -0.129463810000000, 0.406256910000000 ] - [ -0.129463810000000, -0.760709810000000, 0.406256910000000 ] - [ 0.273296090000000, 0.273296090000000, -1.322461700000000 ]- # 6 (O) - [ -0.760709810000000, 0.129463810000000, -0.406256910000000 ] - [ 0.129463810000000, -0.760709810000000, 0.406256910000000 ] - [ -0.273296090000000, 0.273296090000000, -1.322461700000000 ]- # 7 (O) - [ -0.760709810000000, 0.129463810000000, 0.406256910000000 ] - [ 0.129463810000000, -0.760709810000000, -0.406256910000000 ] - [ 0.273296090000000, -0.273296090000000, -1.322461700000000 ]- # 8 (O) - [ -0.760709810000000, -0.129463810000000, -0.406256910000000 ] - [ -0.129463810000000, -0.760709810000000, -0.406256910000000 ] - [ -0.273296090000000, -0.273296090000000, -1.322461700000000 ]- # 9 (K) - [ 1.313058030000000, -0.103178290000000, -0.000000000000000 ] - [ 0.103178290000000, 1.313058030000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.081889730000000 ]- # 10 (K) - [ 1.313058030000000, 0.103178290000000, -0.000000000000000 ] - [ -0.103178290000000, 1.313058030000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.081889730000000 ]- # 11 (K) - [ 1.323508380000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.323508380000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.522335260000000 ]- # 12 (Nb) - [ 4.250011740000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.250011740000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.036157730000000 ]dielectric_constant: - [ 2.818907300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.818907300000000, 0.000000000000000 ] - 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