# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ed41108b-79a9-4b8d-b806-cb6ddd2abc8e/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 CsDyO2 / P6_3/mmc (194) / materials id 754138](https://mdr.nims.go.jp/datasets/bf676904-7319-4780-86f1-6716d9d8c15a) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.504435350000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.752217670000000, 3.034930040000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, 0.329496886854104, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.074064427922981 ] # c*unit_cell: lattice: - [ 3.504435350000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.752217670000000, 3.034930040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.501758239999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Dy # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.582865860000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.917134140000000 ] mass: 15.999400 reduced_to: 6 - 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