# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/650fc289-e870-4cf1-bda2-447677ac30ce/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 TaTl(GeO3)3 / P-6c2 (188) / materials id 540634](https://mdr.nims.go.jp/datasets/fda370e8-42d2-4c07-8d4c-64f0504dd4e6) ## 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-6c2" number: 188 Hall_symbol: "P -6c 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.030302870000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.515151430000000, 6.088420880000000, 0.000000000000000 ] # b - 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symbol: Ge # 10 coordinates: [ 0.072109600000000, 0.782870760000000, 0.250000000000000 ] mass: 72.640000 - symbol: O # 11 coordinates: [ 0.266170730000000, 0.199914460000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.933743720000000, 0.733829270000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.800085540000000, 0.066256280000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.800085540000000, 0.733829270000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.933743720000000, 0.199914460000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.266170730000000, 0.066256280000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.097512680000000, 0.440062610000000, 0.609745510000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.342549940000000, 0.902487320000000, 0.890254490000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.559937390000000, 0.657450060000000, 0.890254490000000 ] mass: 15.999400 - 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symbol: O # 94 coordinates: [ 0.548756340000000, 0.328725030000000, 0.390254490000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.048756340000000, 0.828725030000000, 0.390254490000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.548756340000000, 0.828725030000000, 0.390254490000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.171274970000000, 0.220031305000000, 0.109745510000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.671274970000000, 0.220031305000000, 0.109745510000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.171274970000000, 0.720031305000000, 0.109745510000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.671274970000000, 0.720031305000000, 0.109745510000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.048756340000000, 0.328725030000000, 0.109745510000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.548756340000000, 0.328725030000000, 0.109745510000000 ] mass: 15.999400 reduced_to: 101 - 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symbol: O # 112 coordinates: [ 0.779968695000000, 0.951243660000000, 0.109745510000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Tl) - [ 2.028315550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.028315550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.190027260000000 ]- # 2 (Tl) - [ 2.028315550000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.028315550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.190027260000000 ]- # 3 (Ta) - [ 6.239297190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.239297190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.588288910000000 ]- # 4 (Ta) - [ 6.239297190000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 6.239297190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.588288910000000 ]- # 5 (Ge) - [ 3.023675800000000, 0.138686720000000, 0.000000000000000 ] - 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