# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7e201b48-7931-40e5-a748-8c33e43e4237/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 / Pna2_1 (33) / materials id 554089](https://mdr.nims.go.jp/datasets/d9a1e123-9bee-4b2c-abc0-b2b101256ef5) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.099952500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.066113530000000, 0.000000000000000 ] # b - 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symbol: Si # 3 coordinates: [ 0.959945510000000, 0.375009070000000, 0.499732880000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.540054490000000, 0.875009070000000, 0.999732880000000 ] mass: 28.085500 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.666336810000000, 0.295638090000000, 0.448623190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.333663190000000, 0.704361910000000, 0.948623190000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.166336810000000, 0.204361910000000, 0.448623190000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.513542070000000, 0.949172870000000, 0.301653940000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.986457930000000, 0.449172870000000, 0.801653940000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.833663190000000, 0.795638090000000, 0.948623190000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.013542070000000, 0.550827130000000, 0.301653940000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.486457930000000, 0.050827130000000, 0.801653940000000 ] mass: 15.999400 reduced_to: 12supercell: lattice: - [ 10.199904999999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.132227060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.175821089999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.020027245000000, 0.312495465000000, 0.333244293333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.520027245000000, 0.312495465000000, 0.333244293333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.020027245000000, 0.812495465000000, 0.333244293333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.520027245000000, 0.812495465000000, 0.333244293333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.020027245000000, 0.312495465000000, 0.666577626666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.520027245000000, 0.312495465000000, 0.666577626666667 ] mass: 28.085500 reduced_to: 1 - 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symbol: Si # 16 coordinates: [ 0.729972755000000, 0.562495465000000, 0.166577626666667 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.229972755000000, 0.062495465000000, 0.499910960000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 18 coordinates: [ 0.729972755000000, 0.062495465000000, 0.499910960000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 19 coordinates: [ 0.229972755000000, 0.562495465000000, 0.499910960000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 20 coordinates: [ 0.729972755000000, 0.562495465000000, 0.499910960000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 21 coordinates: [ 0.229972755000000, 0.062495465000000, 0.833244293333333 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 22 coordinates: [ 0.729972755000000, 0.062495465000000, 0.833244293333333 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 23 coordinates: [ 0.229972755000000, 0.562495465000000, 0.833244293333333 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 24 coordinates: [ 0.729972755000000, 0.562495465000000, 0.833244293333333 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 25 coordinates: [ 0.479972755000000, 0.187504535000000, 0.166577626666667 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.979972755000000, 0.187504535000000, 0.166577626666667 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.479972755000000, 0.687504535000000, 0.166577626666667 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.979972755000000, 0.687504535000000, 0.166577626666667 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.479972755000000, 0.187504535000000, 0.499910960000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 30 coordinates: [ 0.979972755000000, 0.187504535000000, 0.499910960000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 31 coordinates: [ 0.479972755000000, 0.687504535000000, 0.499910960000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 32 coordinates: [ 0.979972755000000, 0.687504535000000, 0.499910960000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 33 coordinates: [ 0.479972755000000, 0.187504535000000, 0.833244293333333 ] mass: 28.085500 reduced_to: 25 - 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