# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5bce7a90-e8c9-4f3c-ab78-54b00f0ba5ca/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 Mg3Si2H4O9 / P31m (157) / materials id 23764](https://mdr.nims.go.jp/datasets/4fac3da6-1e37-4cca-8338-effc6c21d8dc) ## 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: "P31m" number: 157 Hall_symbol: "P 3 -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.326643970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.663321980000000, 4.613008990000000, 0.000000000000000 ] # b - 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symbol: Si # 131 coordinates: [ 0.166666665000000, 0.833333335000000, 0.037197595000000 ] mass: 28.085500 reduced_to: 129 - symbol: Si # 132 coordinates: [ 0.666666665000000, 0.833333335000000, 0.037197595000000 ] mass: 28.085500 reduced_to: 129 - symbol: Si # 133 coordinates: [ 0.166666665000000, 0.333333335000000, 0.537197595000000 ] mass: 28.085500 reduced_to: 129 - symbol: Si # 134 coordinates: [ 0.666666665000000, 0.333333335000000, 0.537197595000000 ] mass: 28.085500 reduced_to: 129 - symbol: Si # 135 coordinates: [ 0.166666665000000, 0.833333335000000, 0.537197595000000 ] mass: 28.085500 reduced_to: 129 - symbol: Si # 136 coordinates: [ 0.666666665000000, 0.833333335000000, 0.537197595000000 ] mass: 28.085500 reduced_to: 129 - symbol: Si # 137 coordinates: [ 0.333333335000000, 0.166666665000000, 0.037197595000000 ] mass: 28.085500 reduced_to: 137 - symbol: Si # 138 coordinates: [ 0.833333335000000, 0.166666665000000, 0.037197595000000 ] mass: 28.085500 reduced_to: 137 - symbol: Si # 139 coordinates: [ 0.333333335000000, 0.666666665000000, 0.037197595000000 ] mass: 28.085500 reduced_to: 137 - 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