# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/455a53ba-53c3-4eb2-854e-c9aeed2082ea/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 CaAl2O4 / P6_3 (173) / materials id 559390](https://mdr.nims.go.jp/datasets/1085a5d9-0e5c-4347-947f-eb86a0eb207f) ## 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" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.748248840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.374124430000000, 7.576205730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.071947460000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.230742640000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.730742640000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.735299510000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.304756240000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.804756240000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.235299510000000 ] mass: 40.078000 - symbol: Al # 7 coordinates: [ 0.686212310000000, 0.028342710000000, 0.043561160000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.339383060000000, 0.318358480000000, 0.437487160000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.342130400000000, 0.313787690000000, 0.043561160000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.978975420000000, 0.660616940000000, 0.437487160000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.313787690000000, 0.971657290000000, 0.543561160000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.660616940000000, 0.681641520000000, 0.937487160000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.028342710000000, 0.342130400000000, 0.543561160000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.971657290000000, 0.657869600000000, 0.043561160000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.318358480000000, 0.978975420000000, 0.937487160000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.021024580000000, 0.339383060000000, 0.937487160000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.681641520000000, 0.021024580000000, 0.437487160000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.657869600000000, 0.686212310000000, 0.543561160000000 ] mass: 26.981539 - symbol: O # 19 coordinates: [ 0.208473580000000, 0.790148700000000, 0.406792350000000 ] mass: 15.999400 - 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