# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/739b2f5d-62c6-4e0b-b652-726b6537affd/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 NbI2O / C2 (5) / materials id 549720](https://mdr.nims.go.jp/datasets/9e33c96a-bec0-469a-8461-93366c31ba0b) ## 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" number: 5 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, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.054439423727275, -0.257128280540633, 0.038557313466038 ] # a* - [ 0.054439423727275, 0.257128280540633, 0.038557313466038 ] # b* - [ 0.001522617020603, 0.000000000000000, 0.164579201091341 ] # c*unit_cell: lattice: - [ 18.490198450000001, 0.000000000000000, -0.171063480000000 ] # a - [ 0.000000000000000, 3.889109350000000, 0.000000000000000 ] # b - [ -4.331849790000000, 0.000000000000000, 6.116178360000000 ] # c points: - symbol: O # 1 coordinates: [ 0.499720270000000, 0.992431980000000, 0.285429590000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000279730000000, 0.492431980000000, 0.714570410000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.999720270000000, 0.492431980000000, 0.285429590000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.500279730000000, 0.992431980000000, 0.714570410000000 ] mass: 15.999400 reduced_to: 2 - symbol: Nb # 5 coordinates: [ 0.499714570000000, 0.491127980000000, 0.291555440000000 ] mass: 92.906380 reduced_to: 5 - 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