# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b4b41293-cfb1-4a77-a0ed-8cdfd7c8650d/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 Ca4Ta2O9 / P-3c1 (165) / materials id 769307](https://mdr.nims.go.jp/datasets/bfef98bc-2438-4c89-8621-07d6384dc3be) ## 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: "P-3c1" number: 165 Hall_symbol: "-P 3 2\"c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.600919760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.800459880000000, 4.850538790000000, 0.000000000000000 ] # b - 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symbol: O # 117 coordinates: [ 0.337106955000000, 0.479324950000000, 0.588493450000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.837106955000000, 0.479324950000000, 0.588493450000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.337106955000000, 0.979324950000000, 0.588493450000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.837106955000000, 0.979324950000000, 0.588493450000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Ca) - [ 2.758201780000000, 0.051678140000000, 0.000000000000000 ] - [ -0.051678130000000, 2.758201780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.856827380000000 ]- # 2 (Ca) - [ 2.743736010000000, -0.022089680000000, 0.000000000000000 ] - [ 0.022089680000000, 2.743736010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.739535810000000 ]- # 3 (Ca) - [ 2.743736010026496, 0.022089679954107, 0.000000000000000 ] - [ -0.022089680045893, 2.743736009973504, 0.000000000000000 ] - 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