# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ca2187d0-eb7d-4d1c-9c74-7ecec4cd73fe/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 BeO / P6_3mc (186) / materials id 2542](https://mdr.nims.go.jp/datasets/5a14f80b-4436-4bad-845a-57362adef6b6) ## 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_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.695960150000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.347980070000000, 2.334769970000000, 0.000000000000000 ] # b - 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symbol: Be # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500116110000000 ] mass: 9.012182 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.622383890000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.122383890000000 ] mass: 15.999400 reduced_to: 4supercell: lattice: - [ 10.783840600000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.391920280000000, 9.339079880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.755490040000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.000058055000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.000058055000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.000058055000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.000058055000000 ] mass: 9.012182 reduced_to: 1 - 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