# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6a9f775-dce1-4016-8299-48ac3d154cea/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 Tl4O3 / P2_1/m (11) / materials id 27684](https://mdr.nims.go.jp/datasets/a0ca5025-96db-483e-8b13-6a2635c460da) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.542425730000000, 0.000000000000000, 0.036504250000000 ] # a - [ 0.000000000000000, 3.474621420000000, 0.000000000000000 ] # b - 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[ -0.315551920000000, 0.000000000000000, -2.168426320000000 ]- # 5 (O) - [ -3.221175710000000, 0.000000000000000, 0.182872910000000 ] - [ 0.000000000000000, -2.973302360000000, 0.000000000000000 ] - [ -0.067288270000000, 0.000000000000000, -3.281850120000000 ]- # 6 (O) - [ -3.221175710000001, 0.000000000000000, 0.182872910000000 ] - [ 0.000000000000000, -2.973302360000000, 0.000000000000000 ] - [ -0.067288270000000, 0.000000000000000, -3.281850120000000 ]- # 7 (Tl) - [ 3.650247800000000, 0.000000000000000, -0.248024420000000 ] - [ 0.000000000000000, 4.071994620000000, 0.000000000000000 ] - [ -0.033566790000000, 0.000000000000000, 3.691385720000000 ]- # 8 (Tl) - [ 3.650247800000001, 0.000000000000000, -0.248024420000000 ] - [ 0.000000000000000, 4.071994620000000, 0.000000000000000 ] - [ -0.033566790000000, 0.000000000000000, 3.691385720000000 ]- # 9 (Tl) - [ 2.324847320000000, 0.000000000000000, 0.181675220000000 ] - [ 0.000000000000000, 1.501355830000000, 0.000000000000000 ] - [ 0.217904800000000, 0.000000000000000, 2.067685270000000 ]- # 10 (Tl) - 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