# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/456c6398-9d21-4f83-a0d1-928b8c0d8078/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_222 (180) / materials id 6922](https://mdr.nims.go.jp/datasets/93d8ebae-5983-49de-b34c-61e055f72d0b) ## 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_222" number: 180 Hall_symbol: "P 62 2c (0 0 1)"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.085451530000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.542725760000000, 4.404130210000000, 0.000000000000000 ] # b - 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[ 0.196639372944726, 0.113529794800686, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.227059590047861, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.179638262036533 ] # c*unit_cell: lattice: - [ 5.085451530000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.542725760000000, 4.404130210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.566742790000000 ] # c points: - symbol: O # 1 coordinates: [ 0.416046580000000, 0.208023290000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.208023290000000, 0.416046580000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.208023290000000, 0.791976710000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.583953420000000, 0.791976710000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.791976710000000, 0.583953420000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.791976710000000, 0.208023290000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.500000000000000, 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: [ 0.000000000000000, 0.500000000000000, 0.666666670000000 ] mass: 28.085500 reduced_to: 9supercell: lattice: - [ 10.170903060000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.085451520000000, 8.808260420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.133485580000000 ] # c points: - symbol: O # 1 coordinates: [ 0.208023290000000, 0.104011645000000, 0.083333335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.708023290000000, 0.104011645000000, 0.083333335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.208023290000000, 0.604011645000000, 0.083333335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.708023290000000, 0.604011645000000, 0.083333335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.208023290000000, 0.104011645000000, 0.583333335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.708023290000000, 0.104011645000000, 0.583333335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.208023290000000, 0.604011645000000, 0.583333335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.708023290000000, 0.604011645000000, 0.583333335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.104011645000000, 0.208023290000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.604011645000000, 0.208023290000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.104011645000000, 0.708023290000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.604011645000000, 0.708023290000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.104011645000000, 0.208023290000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.604011645000000, 0.208023290000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.104011645000000, 0.708023290000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.604011645000000, 0.708023290000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.104011645000000, 0.395988355000000, 0.416666665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.604011645000000, 0.395988355000000, 0.416666665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.104011645000000, 0.895988355000000, 0.416666665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.604011645000000, 0.895988355000000, 0.416666665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.104011645000000, 0.395988355000000, 0.916666665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.604011645000000, 0.395988355000000, 0.916666665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.104011645000000, 0.895988355000000, 0.916666665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.604011645000000, 0.895988355000000, 0.916666665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.291976710000000, 0.395988355000000, 0.083333335000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.791976710000000, 0.395988355000000, 0.083333335000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.291976710000000, 0.895988355000000, 0.083333335000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.791976710000000, 0.895988355000000, 0.083333335000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.291976710000000, 0.395988355000000, 0.583333335000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.791976710000000, 0.395988355000000, 0.583333335000000 ] mass: 15.999400 reduced_to: 25 - 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symbol: O # 40 coordinates: [ 0.895988355000000, 0.791976710000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.395988355000000, 0.104011645000000, 0.416666665000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.895988355000000, 0.104011645000000, 0.416666665000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.395988355000000, 0.604011645000000, 0.416666665000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.895988355000000, 0.604011645000000, 0.416666665000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.395988355000000, 0.104011645000000, 0.916666665000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.895988355000000, 0.104011645000000, 0.916666665000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.395988355000000, 0.604011645000000, 0.916666665000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.895988355000000, 0.604011645000000, 0.916666665000000 ] mass: 15.999400 reduced_to: 41 - symbol: Si # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.166666665000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.166666665000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.166666665000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.166666665000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666666665000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666666665000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.666666665000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666666665000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 57 - 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