# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/869cb694-1de9-4d50-99c9-60fdd4b0eb6f/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 / C2/c (15) / materials id 12787](https://mdr.nims.go.jp/datasets/f9e0e846-d686-406b-be17-d72cd7d6b3b2) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.951090485000000, -2.464688500000000, 0.009784430000000 ] # a - [ 6.951090485000000, 2.464688500000000, 0.009784430000000 ] # b - [ -5.531675860000000, 0.000000000000000, 6.844221200000000 ] # c points: - symbol: O # 1 coordinates: [ 0.714383020000000, 0.154400360000000, 0.810504930000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.845599640000000, 0.285616980000000, 0.689495070000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.285616980000000, 0.845599640000000, 0.189495070000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.154400360000000, 0.714383020000000, 0.310504930000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.267292120000000, 0.940856480000000, 0.931905570000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.059143520000000, 0.732707880000000, 0.568094430000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.228940300000000, 0.345171700000000, 0.809639210000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.654828300000000, 0.771059700000000, 0.690360790000000 ] mass: 15.999400 - 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[ 0.071849418999202, -0.202865392523234, 0.058070551055964 ] # a* - [ 0.071849418999202, 0.202865392523234, 0.058070551055964 ] # b* - [ -0.000205430417923, 0.000000000000000, 0.145942627558014 ] # c*unit_cell: lattice: - [ 13.902180970000000, 0.000000000000000, 0.019568860000000 ] # a - [ 0.000000000000000, 4.929377000000000, 0.000000000000000 ] # b - [ -5.531675860000000, 0.000000000000000, 6.844221200000000 ] # c points: - symbol: O # 1 coordinates: [ 0.934391690000000, 0.220008670000000, 0.810504930000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.065608310000000, 0.220008670000000, 0.689495070000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.065608310000000, 0.779991330000000, 0.189495070000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.934391690000000, 0.779991330000000, 0.310504930000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.104074300000000, 0.836782180000000, 0.931905570000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: Si # 33 coordinates: [ 0.333206680000000, 0.745872840000000, 0.845210930000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 34 coordinates: [ 0.166793320000000, 0.245872840000000, 0.654789070000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 35 coordinates: [ 0.500000000000000, 0.527878390000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 36 coordinates: [ 0.500000000000000, 0.472121610000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 30supercell: lattice: - [ 13.902180970000000, 0.000000000000000, 0.019568860000000 ] # a - [ 0.000000000000000, 9.858753999999999, 0.000000000000000 ] # b - [ -11.063351720000000, 0.000000000000000, 13.688442400000000 ] # c points: - symbol: O # 1 coordinates: [ 0.934391690000000, 0.110004335000000, 0.405252465000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.934391690000000, 0.610004335000000, 0.405252465000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.934391690000000, 0.110004335000000, 0.905252465000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 94 coordinates: [ 0.395925700000000, 0.831608910000000, 0.034047215000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 95 coordinates: [ 0.395925700000000, 0.331608910000000, 0.534047215000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 96 coordinates: [ 0.395925700000000, 0.831608910000000, 0.534047215000000 ] mass: 15.999400 reduced_to: 45 - symbol: Si # 97 coordinates: [ 0.166793320000000, 0.377063580000000, 0.077394535000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 98 coordinates: [ 0.166793320000000, 0.877063580000000, 0.077394535000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 99 coordinates: [ 0.166793320000000, 0.377063580000000, 0.577394535000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 100 coordinates: [ 0.166793320000000, 0.877063580000000, 0.577394535000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 101 coordinates: [ 0.333206680000000, 0.127063580000000, 0.172605465000000 ] mass: 28.085500 reduced_to: 101 - symbol: Si # 102 coordinates: [ 0.333206680000000, 0.627063580000000, 0.172605465000000 ] mass: 28.085500 reduced_to: 101 - 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