# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1f21b4ad-c804-4258-a9a6-52d75afa062d/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 Mg3B(OF)3 / P6_3/m (176) / materials id 554542](https://mdr.nims.go.jp/datasets/107e2478-3e9a-4600-b6d8-3dfb3dfe861d) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 8.829584210000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.414792110000000, 7.646644230000000, 0.000000000000000 ] # b - 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symbol: F # 20 coordinates: [ 0.789726850000000, 0.089690660000000, 0.750000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.113255616144126, 0.065388160548209, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.130776320948307, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.322524264798601 ] # c*unit_cell: lattice: - [ 8.829584210000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.414792110000000, 7.646644230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.100541910000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.337171520000000, 0.367181980000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.367181980000000, 0.030010460000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.662828480000000, 0.632818020000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.030010460000000, 0.662828480000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 4 - 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