# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c3457fc4-4d7f-4016-9cd5-0cedafa24419/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 Cs2Sn(GeO3)3 / P6_3/m (176) / materials id 540707](https://mdr.nims.go.jp/datasets/c3a3dce9-751e-419b-a4b6-73528d1525ab) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.296520500000000, 0.000000040000000, 0.000000000000000 ] # a - [ -3.648260280000000, 6.318972100000000, 0.000000000000000 ] # b - 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[ -7.296520560000000, 12.637944200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.515604489999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.941801540000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.941801540000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.941801540000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.941801540000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.441801540000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.441801540000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.441801540000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.441801540000000 ] mass: 132.905452 reduced_to: 5 - 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symbol: O # 117 coordinates: [ 0.123539230000000, 0.012946425000000, 0.608020130000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.623539230000000, 0.012946425000000, 0.608020130000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.123539230000000, 0.512946425000000, 0.608020130000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.623539230000000, 0.512946425000000, 0.608020130000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Cs) - [ 1.494180310000000, 0.028788530000000, 0.000000000000000 ] - [ -0.028788530000000, 1.494180310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.147670460000000 ]- # 2 (Cs) - [ 1.494180310001075, 0.028788530071383, 0.000000000000000 ] - [ -0.028788529928617, 1.494180309998925, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.147670460000000 ]- # 3 (Cs) - [ 1.494180310000000, 0.028788530000000, 0.000000000000000 ] - [ -0.028788530000000, 1.494180310000000, 0.000000000000000 ] - 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