# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a21a48a4-ac20-45a8-921d-6f4334e0e00f/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 CdI2 / P3m1 (156) / materials id 571514](https://mdr.nims.go.jp/datasets/d3f1c1f3-5658-4d65-86d2-0e078ebf64ab) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.221755060000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110877530000000, 3.656147130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 54.803377099999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.781245600000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.406178320000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.906319360000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.031289050000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.156255120000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.656241910000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.281203860000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.531241770000000 ] mass: 112.411000 - symbol: I # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.812361010000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562353050000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125149480000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250098070000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.062404140000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875214980000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.437296570000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750139460000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.187372730000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500135550000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625138300000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.312320700000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.937433640000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375070280000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000183110000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.687353930000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236868313246008, 0.136755984434357, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273511968868715, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.018247050691334 ] # c*unit_cell: lattice: - [ 4.221755060000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110877530000000, 3.656147130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 54.803377099999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.781245600000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.406178320000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.906319360000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.031289050000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.156255120000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.656241910000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.281203860000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.531241770000000 ] mass: 112.411000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.812361010000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562353050000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125149480000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250098070000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.062404140000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875214980000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.437296570000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750139460000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.187372730000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500135550000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625138300000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.312320700000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.937433640000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375070280000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000183110000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.687353930000000 ] mass: 126.904470 reduced_to: 24supercell: lattice: - [ 8.443510119999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.221755060000000, 7.312294260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 54.803377099999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.781245600000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.781245600000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.781245600000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.781245600000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.406178320000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.406178320000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.406178320000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.406178320000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.906319360000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.906319360000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.906319360000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.906319360000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.031289050000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.031289050000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.031289050000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.031289050000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.156255120000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.156255120000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.156255120000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.156255120000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.656241910000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.656241910000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.656241910000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.656241910000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.281203860000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.281203860000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.281203860000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.281203860000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.531241770000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.531241770000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.531241770000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.531241770000000 ] mass: 112.411000 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.812361010000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.812361010000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.812361010000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.812361010000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.562353050000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.562353050000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.562353050000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.562353050000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125149480000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125149480000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125149480000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125149480000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250098070000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250098070000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250098070000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250098070000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.062404140000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.062404140000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.062404140000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.062404140000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.875214980000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.875214980000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.875214980000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.875214980000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.437296570000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.437296570000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.437296570000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.437296570000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750139460000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750139460000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750139460000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750139460000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.187372730000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.187372730000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.187372730000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.187372730000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.500135550000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.500135550000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.500135550000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.500135550000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.625138300000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.625138300000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.625138300000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.625138300000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.312320700000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.312320700000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.312320700000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.312320700000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.937433640000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.937433640000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.937433640000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.937433640000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.375070280000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.375070280000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.375070280000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.375070280000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000183110000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000183110000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000183110000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000183110000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.687353930000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.687353930000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.687353930000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.687353930000000 ] mass: 126.904470 reduced_to: 93born_effective_charge:- # 1 (Cd) - [ 3.039036560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.039036560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.690624320000000 ]- # 2 (Cd) - [ 3.034453870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.034453870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.691480780000000 ]- # 3 (Cd) - [ 3.021566120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.021566120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.682504730000000 ]- # 4 (Cd) - [ 3.017287330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.017287330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.683312220000000 ]- # 5 (Cd) - [ 3.017193360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.017193360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.683321690000000 ]- # 6 (Cd) - [ 3.039054510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.039054510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.690657290000000 ]- # 7 (Cd) - [ 3.017272020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.017272020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.683539630000000 ]- # 8 (Cd) - [ 3.038931790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.038931790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.690825360000000 ]- # 9 (I) - [ -1.520480050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.520480050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.846569010000000 ]- # 10 (I) - [ -1.520436850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.520436850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.846034790000000 ]- # 11 (I) - [ -1.513692370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.513692370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.834914920000000 ]- # 12 (I) - [ -1.513559770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.513559770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.835062990000000 ]- # 13 (I) - [ -1.501869330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.501869330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.848864270000000 ]- # 14 (I) - [ -1.531188130000000, 0.000000000000000, 0.000000000000000 ] - 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