# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f33ebea3-0e83-4c9d-9594-bacc220e9fd8/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 TeO3 / R-3c (167) / materials id 2552](https://mdr.nims.go.jp/datasets/02b2064b-00e8-489e-bbed-d3001991c507) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.201406100984346, 0.116281866247343, 0.076128706431130 ] # a* - [ -0.201406100984346, 0.116281866715741, 0.076128706431130 ] # b* - [ 0.000000000000000, -0.232563732963084, 0.076128706431130 ] # c*unit_cell: lattice: - [ 4.965092890000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.482546440000000, 4.299896580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.135649440000000 ] # c points: - symbol: O # 1 coordinates: [ 0.307844430000000, 0.333333330000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.025488900000000, 0.692155570000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.666666670000000, 0.974511100000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.358822240000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.641177760000000, 0.641177760000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - 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