# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c678a706-8196-4dd1-9ad7-99fefed95007/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 Cs3Bi2Br9 / P-3m1 (164) / materials id 27544](https://mdr.nims.go.jp/datasets/44644321-3b54-4f90-849d-1dc02e24b10b) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.912366320000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.956183160000000, 6.852310240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.802188180000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.164866590000000, 0.329733180000000, 0.660306920000000 ] mass: 79.904000 - symbol: Br # 2 coordinates: [ 0.670266820000000, 0.835133410000000, 0.660306920000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.164866590000000, 0.835133410000000, 0.660306920000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.835133410000000, 0.670266820000000, 0.339693080000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.835133410000000, 0.164866590000000, 0.339693080000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.329733180000000, 0.164866590000000, 0.339693080000000 ] mass: 79.904000 - symbol: Cs # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.339655960000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.660344040000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Bi # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.809804910000000 ] mass: 208.980400 - symbol: Bi # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.190195090000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.126384441715282, 0.072968091415546, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.145936182831091, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.102018037364388 ] # c*unit_cell: lattice: - [ 7.912366320000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.956183160000000, 6.852310240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.802188180000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.164866590000000, 0.329733180000000, 0.660306920000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.670266820000000, 0.835133410000000, 0.660306920000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.164866590000000, 0.835133410000000, 0.660306920000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.835133410000000, 0.670266820000000, 0.339693080000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.835133410000000, 0.164866590000000, 0.339693080000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.329733180000000, 0.164866590000000, 0.339693080000000 ] mass: 79.904000 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.339655960000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.660344040000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 12 - symbol: Bi # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.809804910000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.190195090000000 ] mass: 208.980400 reduced_to: 14supercell: lattice: - [ 15.824732640000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.912366320000000, 13.704620480000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.604376360000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.082433295000000, 0.164866590000000, 0.330153460000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.582433295000000, 0.164866590000000, 0.330153460000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 3 coordinates: [ 0.082433295000000, 0.664866590000000, 0.330153460000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 4 coordinates: [ 0.582433295000000, 0.664866590000000, 0.330153460000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 5 coordinates: [ 0.082433295000000, 0.164866590000000, 0.830153460000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 6 coordinates: [ 0.582433295000000, 0.164866590000000, 0.830153460000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 7 coordinates: [ 0.082433295000000, 0.664866590000000, 0.830153460000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 8 coordinates: [ 0.582433295000000, 0.664866590000000, 0.830153460000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 9 coordinates: [ 0.335133410000000, 0.417566705000000, 0.330153460000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.835133410000000, 0.417566705000000, 0.330153460000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 11 coordinates: [ 0.335133410000000, 0.917566705000000, 0.330153460000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 12 coordinates: [ 0.835133410000000, 0.917566705000000, 0.330153460000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 13 coordinates: [ 0.335133410000000, 0.417566705000000, 0.830153460000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 14 coordinates: [ 0.835133410000000, 0.417566705000000, 0.830153460000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 15 coordinates: [ 0.335133410000000, 0.917566705000000, 0.830153460000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 16 coordinates: [ 0.835133410000000, 0.917566705000000, 0.830153460000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 17 coordinates: [ 0.082433295000000, 0.417566705000000, 0.330153460000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.582433295000000, 0.417566705000000, 0.330153460000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 19 coordinates: [ 0.082433295000000, 0.917566705000000, 0.330153460000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 20 coordinates: [ 0.582433295000000, 0.917566705000000, 0.330153460000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 21 coordinates: [ 0.082433295000000, 0.417566705000000, 0.830153460000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 22 coordinates: [ 0.582433295000000, 0.417566705000000, 0.830153460000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 23 coordinates: [ 0.082433295000000, 0.917566705000000, 0.830153460000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 24 coordinates: [ 0.582433295000000, 0.917566705000000, 0.830153460000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 25 coordinates: [ 0.417566705000000, 0.335133410000000, 0.169846540000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.917566705000000, 0.335133410000000, 0.169846540000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.417566705000000, 0.835133410000000, 0.169846540000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 28 coordinates: [ 0.917566705000000, 0.835133410000000, 0.169846540000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 29 coordinates: [ 0.417566705000000, 0.335133410000000, 0.669846540000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 30 coordinates: [ 0.917566705000000, 0.335133410000000, 0.669846540000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 31 coordinates: [ 0.417566705000000, 0.835133410000000, 0.669846540000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 32 coordinates: [ 0.917566705000000, 0.835133410000000, 0.669846540000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 33 coordinates: [ 0.417566705000000, 0.082433295000000, 0.169846540000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.917566705000000, 0.082433295000000, 0.169846540000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.417566705000000, 0.582433295000000, 0.169846540000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.917566705000000, 0.582433295000000, 0.169846540000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.417566705000000, 0.082433295000000, 0.669846540000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 38 coordinates: [ 0.917566705000000, 0.082433295000000, 0.669846540000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 39 coordinates: [ 0.417566705000000, 0.582433295000000, 0.669846540000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 40 coordinates: [ 0.917566705000000, 0.582433295000000, 0.669846540000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 65 coordinates: [ 0.164866590000000, 0.082433295000000, 0.169846540000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.664866590000000, 0.082433295000000, 0.169846540000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.164866590000000, 0.582433295000000, 0.169846540000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.664866590000000, 0.582433295000000, 0.169846540000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.164866590000000, 0.082433295000000, 0.669846540000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 70 coordinates: [ 0.664866590000000, 0.082433295000000, 0.669846540000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 71 coordinates: [ 0.164866590000000, 0.582433295000000, 0.669846540000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 72 coordinates: [ 0.664866590000000, 0.582433295000000, 0.669846540000000 ] mass: 79.904000 reduced_to: 65 - symbol: Cs # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.169827980000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.169827980000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.169827980000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.169827980000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.669827980000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.669827980000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.669827980000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.669827980000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.330172020000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.330172020000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.330172020000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.330172020000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.830172020000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.830172020000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.830172020000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.830172020000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 89 - symbol: Bi # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.404902455000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.404902455000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.404902455000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.404902455000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.904902455000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.904902455000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.904902455000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.904902455000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.095097545000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.095097545000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.095097545000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.095097545000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.595097545000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.595097545000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.595097545000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.595097545000000 ] mass: 208.980400 reduced_to: 105born_effective_charge:- # 1 (Br) - [ -0.649872670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.950285370000000, -0.796169470000000 ] - [ 0.000000000000000, -0.920396640000000, -1.245427690000000 ]- # 2 (Br) - [ -1.625182195000000, -0.563095217034646, 0.689502987022519 ] - [ -0.563095216569266, -0.974975845000000, 0.398084735000000 ] - [ 0.797086871468457, 0.460198320000000, -1.245427690000000 ]- # 3 (Br) - [ -1.625182195000000, 0.563095217034646, -0.689502987022519 ] - [ 0.563095216569266, -0.974975845000000, 0.398084735000000 ] - [ -0.797086871468457, 0.460198320000000, -1.245427690000000 ]- # 4 (Br) - [ -0.649872670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.950285370000000, -0.796169470000000 ] - [ 0.000000000000000, -0.920396640000000, -1.245427690000000 ]- # 5 (Br) - [ -1.625182195000000, 0.563095217034646, -0.689502987022519 ] - [ 0.563095216569266, -0.974975845000000, 0.398084735000000 ] - [ -0.797086871468457, 0.460198320000000, -1.245427690000000 ]- # 6 (Br) - [ -2.114512230000000, 0.813105730000000, -1.436232240000000 ] - [ 0.813105730000000, -1.175618610000000, 0.829209070000000 ] - [ -1.049629580000000, 0.606003920000000, -1.697796030000000 ]- # 7 (Br) - [ -0.706171796857309, -0.000000002150436, 0.000000000034781 ] - [ -0.000000001478430, -2.583959043142690, -1.658418140060243 ] - [ 0.000000000703919, -1.212007841219223, -1.697796030000000 ]- # 8 (Br) - [ -2.114512233142690, -0.813105728857572, 1.436232239965219 ] - [ -0.813105727513560, -1.175618606857309, 0.829209070060243 ] - [ 1.049629579296081, 0.606003921219223, -1.697796030000000 ]- # 9 (Br) - [ -1.625182195000000, -0.563095217034646, 0.689502987022519 ] - [ -0.563095216569266, -0.974975845000000, 0.398084735000000 ] - 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