# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/43b6e1e6-0329-42ba-9bf4-d571e54374d4/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_221 (154) / materials id 223](https://mdr.nims.go.jp/datasets/b50ac977-05d2-44dc-8f3c-844f7ef74ef4) ## 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_221" number: 154 Hall_symbol: "P 32 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.985652500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.492826250000000, 4.317701710000000, 0.000000000000000 ] # b - 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[ 0.200575551545159, 0.115802348930677, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.231604697861354, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.175744114067322 ] # c*unit_cell: lattice: - [ 4.985652500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.492826250000000, 4.317701710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.690090990000000 ] # c points: - symbol: O # 1 coordinates: [ 0.605537180000000, 0.695125490000000, 0.754672110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.089588300000000, 0.394462820000000, 0.088005440000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.304874510000000, 0.910411700000000, 0.421338770000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.695125490000000, 0.605537180000000, 0.245327890000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.910411700000000, 0.304874510000000, 0.578661230000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: O # 4 coordinates: [ 0.802768590000000, 0.847562745000000, 0.377336055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.302768590000000, 0.347562745000000, 0.877336055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.802768590000000, 0.347562745000000, 0.877336055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.302768590000000, 0.847562745000000, 0.877336055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.802768590000000, 0.847562745000000, 0.877336055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.044794150000000, 0.197231410000000, 0.044002720000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.544794150000000, 0.197231410000000, 0.044002720000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.044794150000000, 0.697231410000000, 0.044002720000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.544794150000000, 0.697231410000000, 0.044002720000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.044794150000000, 0.197231410000000, 0.544002720000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.544794150000000, 0.197231410000000, 0.544002720000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.044794150000000, 0.697231410000000, 0.544002720000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.544794150000000, 0.697231410000000, 0.544002720000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.152437255000000, 0.455205850000000, 0.210669385000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.652437255000000, 0.455205850000000, 0.210669385000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.152437255000000, 0.955205850000000, 0.210669385000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.652437255000000, 0.955205850000000, 0.210669385000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.152437255000000, 0.455205850000000, 0.710669385000000 ] mass: 15.999400 reduced_to: 17 - 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symbol: Ge # 49 coordinates: [ 0.225361590000000, 0.225361590000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 50 coordinates: [ 0.725361590000000, 0.225361590000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 51 coordinates: [ 0.225361590000000, 0.725361590000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 52 coordinates: [ 0.725361590000000, 0.725361590000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 53 coordinates: [ 0.225361590000000, 0.225361590000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 54 coordinates: [ 0.725361590000000, 0.225361590000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 55 coordinates: [ 0.225361590000000, 0.725361590000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 56 coordinates: [ 0.725361590000000, 0.725361590000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 57 coordinates: [ 0.274638410000000, 0.000000000000000, 0.333333335000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 58 coordinates: [ 0.774638410000000, 0.000000000000000, 0.333333335000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 59 coordinates: [ 0.274638410000000, 0.500000000000000, 0.333333335000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 60 coordinates: [ 0.774638410000000, 0.500000000000000, 0.333333335000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 61 coordinates: [ 0.274638410000000, 0.000000000000000, 0.833333335000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 62 coordinates: [ 0.774638410000000, 0.000000000000000, 0.833333335000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 63 coordinates: [ 0.274638410000000, 0.500000000000000, 0.833333335000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 64 coordinates: [ 0.774638410000000, 0.500000000000000, 0.833333335000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 65 coordinates: [ 0.000000000000000, 0.274638410000000, 0.166666665000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 66 coordinates: [ 0.500000000000000, 0.274638410000000, 0.166666665000000 ] mass: 72.640000 reduced_to: 65 - 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