# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c53e59df-ec8a-4143-becd-bb8b77dde15a/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 SiO2 / P6_422 (181) / materials id 10851](https://mdr.nims.go.jp/datasets/81d15ddc-4f46-4926-b62f-1fb0e6111f8f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_422" number: 181 Hall_symbol: "P 64 2c (0 0 -1)"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.085448220000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.542724110000000, 4.404127350000000, 0.000000000000000 ] # b - 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[ 0.196639500932722, 0.113529868749140, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.227059737498281, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.179637976448326 ] # c*unit_cell: lattice: - [ 5.085448220000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.542724110000000, 4.404127350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.566751640000000 ] # c points: - symbol: O # 1 coordinates: [ 0.583953200000000, 0.791976600000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.791976600000000, 0.208023400000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.791976600000000, 0.583953200000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.416046800000000, 0.208023400000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.208023400000000, 0.791976600000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.208023400000000, 0.416046800000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333330000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666670000000 ] mass: 28.085500 reduced_to: 9supercell: lattice: - [ 10.170896440000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.085448220000000, 8.808254700000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.133503279999999 ] # c points: - symbol: O # 1 coordinates: [ 0.291976600000000, 0.395988300000000, 0.416666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.791976600000000, 0.395988300000000, 0.416666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.291976600000000, 0.895988300000000, 0.416666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.791976600000000, 0.895988300000000, 0.416666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.291976600000000, 0.395988300000000, 0.916666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.791976600000000, 0.395988300000000, 0.916666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.291976600000000, 0.895988300000000, 0.916666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.791976600000000, 0.895988300000000, 0.916666665000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.395988300000000, 0.104011700000000, 0.083333335000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.895988300000000, 0.104011700000000, 0.083333335000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.395988300000000, 0.604011700000000, 0.083333335000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.895988300000000, 0.604011700000000, 0.083333335000000 ] mass: 15.999400 reduced_to: 9 - 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