# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c0af9213-dea0-4174-9201-a0cc9564de8d/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 YbLiAlF6 / P-31c (163) / materials id 10103](https://mdr.nims.go.jp/datasets/33bb3f91-efa0-4be0-bb6a-2c382976a544) ## 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: "P-31c" number: 163 Hall_symbol: "-P 3 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.950527770000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.475263890000000, 4.287282810000000, 0.000000000000000 ] # b - 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symbol: Li # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - 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