# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a08a331b-bed0-4c4b-ad0f-9541ef02765b/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 BaMgF4 / Cmc2_1 (36) / materials id 14568](https://mdr.nims.go.jp/datasets/3d14e5b9-e709-4bbe-9b27-1ae376d46fa8) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Mg # 9 coordinates: [ 0.915223860000000, 0.084776140000000, 0.189668570000000 ] mass: 24.305000 - symbol: Mg # 10 coordinates: [ 0.084776140000000, 0.915223860000000, 0.689668570000000 ] mass: 24.305000 - symbol: Ba # 11 coordinates: [ 0.649392950000000, 0.350607050000000, 0.147390250000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.350607050000000, 0.649392950000000, 0.647390250000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.243322790724564, -0.068777400804717, 0.000000000000000 ] # a* - [ 0.243322790724564, 0.068777400804717, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.170993215666335 ] # c*unit_cell: lattice: - [ 4.109767100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.539659660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.848185240000000 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.577892050000000, 0.202408370000000 ] mass: 18.998403 reduced_to: 1 - 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