# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/31e882ad-c918-478f-8ce6-2909e9b82842/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 Mg3B7ClO13 / F-43c (219) / materials id 23617](https://mdr.nims.go.jp/datasets/7baa9e7f-a88f-4b43-b7af-f391f8996e6d) ## 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: "F-43c" number: 219 Hall_symbol: "F -4c 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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[ -0.082838678182047, 0.082838678182047, 0.082838678182047 ] # a* - [ 0.082838678182047, -0.082838678182047, 0.082838678182047 ] # b* - [ 0.082838678182047, 0.082838678182047, -0.082838678182047 ] # c*unit_cell: lattice: - [ 12.071655679999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.071655679999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.071655679999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 5 - 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