# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/105c1891-a055-43b1-b897-2df00028f87b/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 CsCdBr3 / P6_3/mmc (194) / materials id 541899](https://mdr.nims.go.jp/datasets/eaff38eb-f054-4413-ad01-686be81903ee) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 7.602911960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.801455980000000, 6.584314900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.687476110000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Br # 5 coordinates: [ 0.167477070000000, 0.832522930000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.334954140000000, 0.167477070000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.832522930000000, 0.665045860000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.167477070000000, 0.334954140000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.665045860000000, 0.832522930000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.832522930000000, 0.167477070000000, 0.750000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.131528551857649, 0.075938044822249, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.151876089644497, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.149533244463433 ] # c*unit_cell: lattice: - [ 7.602911960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.801455980000000, 6.584314900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.687476110000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.167477070000000, 0.832522930000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.334954140000000, 0.167477070000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.832522930000000, 0.665045860000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.167477070000000, 0.334954140000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.665045860000000, 0.832522930000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.832522930000000, 0.167477070000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 10supercell: lattice: - [ 15.205823920000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.602911960000000, 13.168629800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.062428330000003 ] # c points: - symbol: Cs # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cd # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 112.411000 reduced_to: 37 - symbol: Br # 49 coordinates: [ 0.083738535000000, 0.416261465000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.583738535000000, 0.416261465000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.083738535000000, 0.916261465000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.583738535000000, 0.916261465000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.083738535000000, 0.416261465000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.583738535000000, 0.416261465000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.083738535000000, 0.916261465000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.583738535000000, 0.916261465000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.083738535000000, 0.416261465000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 58 coordinates: [ 0.583738535000000, 0.416261465000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 59 coordinates: [ 0.083738535000000, 0.916261465000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 60 coordinates: [ 0.583738535000000, 0.916261465000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 61 coordinates: [ 0.167477070000000, 0.083738535000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.667477070000000, 0.083738535000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.167477070000000, 0.583738535000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.667477070000000, 0.583738535000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.167477070000000, 0.083738535000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 66 coordinates: [ 0.667477070000000, 0.083738535000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 67 coordinates: [ 0.167477070000000, 0.583738535000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 68 coordinates: [ 0.667477070000000, 0.583738535000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 69 coordinates: [ 0.167477070000000, 0.083738535000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 70 coordinates: [ 0.667477070000000, 0.083738535000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 71 coordinates: [ 0.167477070000000, 0.583738535000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 72 coordinates: [ 0.667477070000000, 0.583738535000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 73 coordinates: [ 0.416261465000000, 0.332522930000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.916261465000000, 0.332522930000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.416261465000000, 0.832522930000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.916261465000000, 0.832522930000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.416261465000000, 0.332522930000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 78 coordinates: [ 0.916261465000000, 0.332522930000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 79 coordinates: [ 0.416261465000000, 0.832522930000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 80 coordinates: [ 0.916261465000000, 0.832522930000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 81 coordinates: [ 0.416261465000000, 0.332522930000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 82 coordinates: [ 0.916261465000000, 0.332522930000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 83 coordinates: [ 0.416261465000000, 0.832522930000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 84 coordinates: [ 0.916261465000000, 0.832522930000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 85 coordinates: [ 0.083738535000000, 0.167477070000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.583738535000000, 0.167477070000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.083738535000000, 0.667477070000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.583738535000000, 0.667477070000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.083738535000000, 0.167477070000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 90 coordinates: [ 0.583738535000000, 0.167477070000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 91 coordinates: [ 0.083738535000000, 0.667477070000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 92 coordinates: [ 0.583738535000000, 0.667477070000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 93 coordinates: [ 0.083738535000000, 0.167477070000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 94 coordinates: [ 0.583738535000000, 0.167477070000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 95 coordinates: [ 0.083738535000000, 0.667477070000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 96 coordinates: [ 0.583738535000000, 0.667477070000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 97 coordinates: [ 0.332522930000000, 0.416261465000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 98 coordinates: [ 0.832522930000000, 0.416261465000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.332522930000000, 0.916261465000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.832522930000000, 0.916261465000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.332522930000000, 0.416261465000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 102 coordinates: [ 0.832522930000000, 0.416261465000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 103 coordinates: [ 0.332522930000000, 0.916261465000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 104 coordinates: [ 0.832522930000000, 0.916261465000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 105 coordinates: [ 0.332522930000000, 0.416261465000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 106 coordinates: [ 0.832522930000000, 0.416261465000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 107 coordinates: [ 0.332522930000000, 0.916261465000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 108 coordinates: [ 0.832522930000000, 0.916261465000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 109 coordinates: [ 0.416261465000000, 0.083738535000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 110 coordinates: [ 0.916261465000000, 0.083738535000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 111 coordinates: [ 0.416261465000000, 0.583738535000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 112 coordinates: [ 0.916261465000000, 0.583738535000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 113 coordinates: [ 0.416261465000000, 0.083738535000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 114 coordinates: [ 0.916261465000000, 0.083738535000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 115 coordinates: [ 0.416261465000000, 0.583738535000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 116 coordinates: [ 0.916261465000000, 0.583738535000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 117 coordinates: [ 0.416261465000000, 0.083738535000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 118 coordinates: [ 0.916261465000000, 0.083738535000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 119 coordinates: [ 0.416261465000000, 0.583738535000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 120 coordinates: [ 0.916261465000000, 0.583738535000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 109born_effective_charge:- # 1 (Cs) - [ 1.490071620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.490071620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.336686570000000 ]- # 2 (Cs) - [ 1.490071620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.490071620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.336686570000000 ]- # 3 (Cd) - [ 1.954339400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.954339400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.849499920000000 ]- # 4 (Cd) - [ 1.954339400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.954339400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.849499920000000 ]- # 5 (Br) - [ -1.299993460000000, 0.263023090000000, 0.000000000000000 ] - [ 0.263023090000000, -0.996280560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.395395490000000 ]- # 6 (Br) - [ -1.299993462721881, -0.263023088420809, 0.000000000000000 ] - [ -0.263023088436234, -0.996280557278119, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.395395490000000 ]- # 7 (Br) - [ -0.844424107278119, -0.000000001567622, 0.000000000000000 ] - [ -0.000000001575335, -1.451849912721881, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.395395490000000 ]- # 8 (Br) - [ -0.844424107278119, -0.000000001567622, 0.000000000000000 ] - [ -0.000000001575335, -1.451849912721881, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.395395490000000 ]- # 9 (Br) - [ -1.299993462721881, -0.263023088420809, 0.000000000000000 ] - [ -0.263023088436234, -0.996280557278119, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.395395490000000 ]- # 10 (Br) - 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