# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6176f059-2e67-4d1a-8a69-04d91435e3ee/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 / Pccn (56) / materials id 557465](https://mdr.nims.go.jp/datasets/16f386ba-11a6-4219-8633-b42234ff0f63) ## 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: "Pccn" number: 56 Hall_symbol: "-P 2ab 2ac"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.733985810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.095093250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.639561530000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.138803800000000, 0.062956300000000, 0.159520680000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.138803800000000, 0.437043700000000, 0.659520680000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.638803800000000, 0.562956300000000, 0.840479320000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.361196200000000, 0.437043700000000, 0.159520680000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.861196200000000, 0.562956300000000, 0.340479320000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.861196200000000, 0.937043700000000, 0.840479320000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.638803800000000, 0.937043700000000, 0.340479320000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.361196200000000, 0.062956300000000, 0.659520680000000 ] mass: 28.085500 - symbol: O # 9 coordinates: [ 0.597724680000000, 0.057202140000000, 0.796300070000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.597724680000000, 0.442797860000000, 0.296300070000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.402275320000000, 0.557202140000000, 0.703699930000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.250000000000000, 0.250000000000000, 0.640196720000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.097724680000000, 0.557202140000000, 0.203699930000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.402275320000000, 0.942797860000000, 0.203699930000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.902275320000000, 0.057202140000000, 0.296300070000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.750000000000000, 0.750000000000000, 0.359803280000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.750000000000000, 0.750000000000000, 0.859803280000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.902275320000000, 0.442797860000000, 0.796300070000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.140196720000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.097724680000000, 0.942797860000000, 0.703699930000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.211238487003407, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.123531622072420, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.115746614747473 ] # c*unit_cell: lattice: - [ 4.733985810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.095093250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.639561530000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.138803800000000, 0.062956300000000, 0.159520680000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.138803800000000, 0.437043700000000, 0.659520680000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.638803800000000, 0.562956300000000, 0.840479320000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.361196200000000, 0.437043700000000, 0.159520680000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.861196200000000, 0.562956300000000, 0.340479320000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.861196200000000, 0.937043700000000, 0.840479320000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.638803800000000, 0.937043700000000, 0.340479320000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.361196200000000, 0.062956300000000, 0.659520680000000 ] mass: 28.085500 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.597724680000000, 0.057202140000000, 0.796300070000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.597724680000000, 0.442797860000000, 0.296300070000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.402275320000000, 0.557202140000000, 0.703699930000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.250000000000000, 0.250000000000000, 0.640196720000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.097724680000000, 0.557202140000000, 0.203699930000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.402275320000000, 0.942797860000000, 0.203699930000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.902275320000000, 0.057202140000000, 0.296300070000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.750000000000000, 0.750000000000000, 0.359803280000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.750000000000000, 0.750000000000000, 0.859803280000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.902275320000000, 0.442797860000000, 0.796300070000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.140196720000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.097724680000000, 0.942797860000000, 0.703699930000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 9.467971620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.190186499999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.639561530000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.069401900000000, 0.031478150000000, 0.159520680000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.569401900000000, 0.031478150000000, 0.159520680000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.069401900000000, 0.531478150000000, 0.159520680000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.569401900000000, 0.531478150000000, 0.159520680000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.069401900000000, 0.218521850000000, 0.659520680000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.569401900000000, 0.218521850000000, 0.659520680000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.069401900000000, 0.718521850000000, 0.659520680000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.569401900000000, 0.718521850000000, 0.659520680000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.319401900000000, 0.281478150000000, 0.840479320000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.819401900000000, 0.281478150000000, 0.840479320000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.319401900000000, 0.781478150000000, 0.840479320000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.819401900000000, 0.781478150000000, 0.840479320000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.180598100000000, 0.218521850000000, 0.159520680000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.680598100000000, 0.218521850000000, 0.159520680000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.180598100000000, 0.718521850000000, 0.159520680000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.680598100000000, 0.718521850000000, 0.159520680000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.430598100000000, 0.281478150000000, 0.340479320000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.930598100000000, 0.281478150000000, 0.340479320000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.430598100000000, 0.781478150000000, 0.340479320000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.930598100000000, 0.781478150000000, 0.340479320000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.430598100000000, 0.468521850000000, 0.840479320000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.930598100000000, 0.468521850000000, 0.840479320000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.430598100000000, 0.968521850000000, 0.840479320000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.930598100000000, 0.968521850000000, 0.840479320000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.319401900000000, 0.468521850000000, 0.340479320000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.819401900000000, 0.468521850000000, 0.340479320000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.319401900000000, 0.968521850000000, 0.340479320000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.819401900000000, 0.968521850000000, 0.340479320000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.180598100000000, 0.031478150000000, 0.659520680000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.680598100000000, 0.031478150000000, 0.659520680000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.180598100000000, 0.531478150000000, 0.659520680000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.680598100000000, 0.531478150000000, 0.659520680000000 ] mass: 28.085500 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.298862340000000, 0.028601070000000, 0.796300070000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.798862340000000, 0.028601070000000, 0.796300070000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.298862340000000, 0.528601070000000, 0.796300070000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.798862340000000, 0.528601070000000, 0.796300070000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.298862340000000, 0.221398930000000, 0.296300070000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.798862340000000, 0.221398930000000, 0.296300070000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.298862340000000, 0.721398930000000, 0.296300070000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.798862340000000, 0.721398930000000, 0.296300070000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.201137660000000, 0.278601070000000, 0.703699930000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.701137660000000, 0.278601070000000, 0.703699930000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.201137660000000, 0.778601070000000, 0.703699930000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.701137660000000, 0.778601070000000, 0.703699930000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.125000000000000, 0.125000000000000, 0.640196720000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.625000000000000, 0.125000000000000, 0.640196720000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.125000000000000, 0.625000000000000, 0.640196720000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.625000000000000, 0.625000000000000, 0.640196720000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.048862340000000, 0.278601070000000, 0.203699930000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.548862340000000, 0.278601070000000, 0.203699930000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.048862340000000, 0.778601070000000, 0.203699930000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.548862340000000, 0.778601070000000, 0.203699930000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.201137660000000, 0.471398930000000, 0.203699930000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.701137660000000, 0.471398930000000, 0.203699930000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.201137660000000, 0.971398930000000, 0.203699930000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.701137660000000, 0.971398930000000, 0.203699930000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.451137660000000, 0.028601070000000, 0.296300070000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.951137660000000, 0.028601070000000, 0.296300070000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.451137660000000, 0.528601070000000, 0.296300070000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.951137660000000, 0.528601070000000, 0.296300070000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.375000000000000, 0.375000000000000, 0.359803280000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.875000000000000, 0.375000000000000, 0.359803280000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.375000000000000, 0.875000000000000, 0.359803280000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.875000000000000, 0.875000000000000, 0.359803280000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.375000000000000, 0.375000000000000, 0.859803280000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.875000000000000, 0.375000000000000, 0.859803280000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.375000000000000, 0.875000000000000, 0.859803280000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.875000000000000, 0.875000000000000, 0.859803280000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.451137660000000, 0.221398930000000, 0.796300070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.951137660000000, 0.221398930000000, 0.796300070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.451137660000000, 0.721398930000000, 0.796300070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.951137660000000, 0.721398930000000, 0.796300070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.125000000000000, 0.125000000000000, 0.140196720000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.625000000000000, 0.125000000000000, 0.140196720000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.125000000000000, 0.625000000000000, 0.140196720000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.625000000000000, 0.625000000000000, 0.140196720000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.048862340000000, 0.471398930000000, 0.703699930000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.548862340000000, 0.471398930000000, 0.703699930000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.048862340000000, 0.971398930000000, 0.703699930000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.548862340000000, 0.971398930000000, 0.703699930000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Si) - [ 3.445008680000000, 0.086024860000000, 0.018311820000000 ] - [ 0.407744890000000, 3.322465830000000, -0.100372990000000 ] - [ 0.382471950000000, 0.002123190000000, 3.348059030000000 ]- # 2 (Si) - [ 3.445008680000000, -0.086024860000000, 0.018311820000000 ] - [ -0.407744890000000, 3.322465830000000, 0.100372990000000 ] - [ 0.382471950000000, -0.002123190000000, 3.348059030000000 ]- # 3 (Si) - [ 3.445008680000000, 0.086024860000000, -0.018311820000000 ] - [ 0.407744890000000, 3.322465830000000, 0.100372990000000 ] - [ -0.382471950000000, -0.002123190000000, 3.348059030000000 ]- # 4 (Si) - [ 3.445008680000000, 0.086024860000000, -0.018311820000000 ] - [ 0.407744890000000, 3.322465830000000, 0.100372990000000 ] - [ -0.382471950000000, -0.002123190000000, 3.348059030000000 ]- # 5 (Si) - [ 3.445008680000000, -0.086024860000000, 0.018311820000000 ] - [ -0.407744890000000, 3.322465830000000, 0.100372990000000 ] - [ 0.382471950000000, -0.002123190000000, 3.348059030000000 ]- # 6 (Si) - [ 3.445008680000000, 0.086024860000000, 0.018311820000000 ] - [ 0.407744890000000, 3.322465830000000, -0.100372990000000 ] - [ 0.382471950000000, 0.002123190000000, 3.348059030000000 ]- # 7 (Si) - [ 3.445008680000000, -0.086024860000000, -0.018311820000000 ] - [ -0.407744890000000, 3.322465830000000, -0.100372990000000 ] - [ -0.382471950000000, 0.002123190000000, 3.348059030000000 ]- # 8 (Si) - [ 3.445008680000000, -0.086024860000000, -0.018311820000000 ] - [ -0.407744890000000, 3.322465830000000, -0.100372990000000 ] - [ -0.382471950000000, 0.002123190000000, 3.348059030000000 ]- # 9 (O) - [ -2.131671340000000, 0.446426460000000, -0.649300180000000 ] - [ 0.440295780000000, -1.277071450000000, 0.263793680000000 ] - [ -0.604577720000000, 0.231775880000000, -1.505926930000000 ]- # 10 (O) - [ -2.131671340000000, -0.446426460000000, -0.649300180000000 ] - [ -0.440295780000000, -1.277071450000000, -0.263793680000000 ] - [ -0.604577720000000, -0.231775880000000, -1.505926930000000 ]- # 11 (O) - [ -2.131671340000000, -0.446426460000000, -0.649300180000000 ] - [ -0.440295780000000, -1.277071450000000, -0.263793680000000 ] - [ -0.604577720000000, -0.231775880000000, -1.505926930000000 ]- # 12 (O) - [ -1.259502810000000, 0.587548410000000, 0.000000000000000 ] - [ 0.669898630000000, -2.922730330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.016063480000000 ]- # 13 (O) - [ -2.131671340000000, 0.446426460000000, 0.649300180000000 ] - [ 0.440295780000000, -1.277071450000000, -0.263793680000000 ] - [ 0.604577720000000, -0.231775880000000, -1.505926930000000 ]- # 14 (O) - [ -2.131671340000000, 0.446426460000000, -0.649300180000000 ] - [ 0.440295780000000, -1.277071450000000, 0.263793680000000 ] - [ -0.604577720000000, 0.231775880000000, -1.505926930000000 ]- # 15 (O) - [ -2.131671340000000, -0.446426460000000, 0.649300180000000 ] - [ -0.440295780000000, -1.277071450000000, 0.263793680000000 ] - [ 0.604577720000000, 0.231775880000000, -1.505926930000000 ]- # 16 (O) - [ -1.367171880000000, 0.285969920000000, -0.620953020000000 ] - [ 0.344425780000000, -1.168058410000000, 0.543044260000000 ] - [ -0.730420450000000, 0.561115030000000, -2.668200710000000 ]- # 17 (O) - [ -1.259502810000000, 0.587548410000000, 0.000000000000000 ] - [ 0.669898630000000, -2.922730330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.016063480000000 ]- # 18 (O) - [ -1.259502810000000, -0.587548410000000, 0.000000000000000 ] - [ -0.669898630000000, -2.922730330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.016063480000000 ]- # 19 (O) - 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