# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f62f1630-b4c5-4423-9a86-7b40391db0f7/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 NaTl2GaF6 / Fm-3m (225) / materials id 989561](https://mdr.nims.go.jp/datasets/ce5074fa-51c9-4a67-95d7-438e4db9ef05) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: F # 9 coordinates: [ 0.772128760000000, 0.227871240000000, 0.772128760000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.772128760000000, 0.227871240000000, 0.227871240000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.119061131635623, 0.119061131635623, 0.119061131635623 ] # a* - [ 0.119061131635623, -0.119061131635623, 0.119061131635623 ] # b* - [ 0.119061131635623, 0.119061131635623, -0.119061131635623 ] # c*unit_cell: lattice: - [ 8.399046660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.399046660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.399046660000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - 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