# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a133554-e5af-4307-a172-6fa6b1df5f0e/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 MgAl2O4 / C2/m (12) / materials id 530722](https://mdr.nims.go.jp/datasets/29682c1c-4394-446d-b317-e120aef54b80) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Al # 9 coordinates: [ 0.522468020000000, 0.522468020000000, 0.055302660000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.571913770000000, 0.571913770000000, 0.214459280000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.428766240000000, 0.428766240000000, 0.285717810000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.285869870000000, 0.285869870000000, 0.357155080000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.428732450000000, 0.928884730000000, 0.285734120000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.142937580000000, 0.142937580000000, 0.428582890000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.357097120000000, 0.857064840000000, 0.571415740000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.857064840000000, 0.357097120000000, 0.571415740000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.142935160000000, 0.642902880000000, 0.428584260000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - 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