# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3bf45944-717a-4ed4-8450-1bc4ee3cba0f/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 GeO2 / P3_121 (152) / materials id 733](https://mdr.nims.go.jp/datasets/7e2de2a9-81eb-453a-9080-7145f7b18367) ## 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: "P3_121" number: 152 Hall_symbol: "P 31 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.985824100000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.492912050000000, 4.317850320000000, 0.000000000000000 ] # b - 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[ 0.200568648220061, 0.115798363292964, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.231596726585928, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.175752780177868 ] # c*unit_cell: lattice: - [ 4.985824100000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.492912050000000, 4.317850320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.689810420000000 ] # c points: - symbol: O # 1 coordinates: [ 0.304878920000000, 0.910389960000000, 0.078674400000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.605511040000000, 0.695121080000000, 0.745341070000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.089610040000000, 0.394488960000000, 0.412007740000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.394488960000000, 0.089610040000000, 0.587992260000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.695121080000000, 0.605511040000000, 0.254658930000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: O # 40 coordinates: [ 0.847560540000000, 0.802755520000000, 0.627329465000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.455194980000000, 0.152439460000000, 0.460662800000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.955194980000000, 0.152439460000000, 0.460662800000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.455194980000000, 0.652439460000000, 0.460662800000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.955194980000000, 0.652439460000000, 0.460662800000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.455194980000000, 0.152439460000000, 0.960662800000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.955194980000000, 0.152439460000000, 0.960662800000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.455194980000000, 0.652439460000000, 0.960662800000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.955194980000000, 0.652439460000000, 0.960662800000000 ] mass: 15.999400 reduced_to: 41 - symbol: Ge # 49 coordinates: [ 0.274636675000000, 0.000000000000000, 0.416666665000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 50 coordinates: [ 0.774636675000000, 0.000000000000000, 0.416666665000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 51 coordinates: [ 0.274636675000000, 0.500000000000000, 0.416666665000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 52 coordinates: [ 0.774636675000000, 0.500000000000000, 0.416666665000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 53 coordinates: [ 0.274636675000000, 0.000000000000000, 0.916666665000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 54 coordinates: [ 0.774636675000000, 0.000000000000000, 0.916666665000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 55 coordinates: [ 0.274636675000000, 0.500000000000000, 0.916666665000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 56 coordinates: [ 0.774636675000000, 0.500000000000000, 0.916666665000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 57 coordinates: [ 0.000000000000000, 0.274636675000000, 0.083333335000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 58 coordinates: [ 0.500000000000000, 0.274636675000000, 0.083333335000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 59 coordinates: [ 0.000000000000000, 0.774636675000000, 0.083333335000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 60 coordinates: [ 0.500000000000000, 0.774636675000000, 0.083333335000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 61 coordinates: [ 0.000000000000000, 0.274636675000000, 0.583333335000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 62 coordinates: [ 0.500000000000000, 0.274636675000000, 0.583333335000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 63 coordinates: [ 0.000000000000000, 0.774636675000000, 0.583333335000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 64 coordinates: [ 0.500000000000000, 0.774636675000000, 0.583333335000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 65 coordinates: [ 0.225363325000000, 0.225363325000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 66 coordinates: [ 0.725363325000000, 0.225363325000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 65 - 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