# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2d40a5b2-6665-4a8f-9865-98f9abf688e9/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 BaGeF6 / R-3m (166) / materials id 14006](https://mdr.nims.go.jp/datasets/d6e890a1-1feb-40e0-9a5b-c5cfd2d72bd1) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.136075865658900, 0.078563437732957, 0.140942491659365 ] # a* - [ -0.136075865658900, 0.078563437519145, 0.140942491659366 ] # b* - [ 0.000000000000000, -0.157126875252101, 0.140942491659365 ] # c*unit_cell: lattice: - [ 7.348841730000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.674420870000000, 6.364283630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.095092390000000 ] # c points: - symbol: F # 1 coordinates: [ 0.438323360000000, 0.219161680000000, 0.486789250000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.780838320000000, 0.561676640000000, 0.486789250000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.219161680000000, 0.438323360000000, 0.513210750000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.561676640000000, 0.780838320000000, 0.513210750000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.219161680000000, 0.780838320000000, 0.513210750000000 ] mass: 18.998403 reduced_to: 5 - 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