# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b4edc4f5-a99a-4538-bab9-049884e3c8ea/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 CsMnBr3 / P6_3/mmc (194) / materials id 23048](https://mdr.nims.go.jp/datasets/f206f869-8fa8-44c0-864c-2c383437f17b) ## 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: - [ 7.400953310000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.700476660000000, 6.409413590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.802847399999999 ] # c points: - symbol: Mn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 - symbol: Mn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 - symbol: Br # 3 coordinates: [ 0.153688120000000, 0.307376220000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.846311880000000, 0.153688120000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.153688120000000, 0.846311880000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.846311880000000, 0.692623780000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.307376220000000, 0.153688120000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.692623780000000, 0.846311880000000, 0.750000000000000 ] mass: 79.904000 - symbol: Cs # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.135117728502465, 0.078010256890847, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.156020513570883, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.172329191355265 ] # c*unit_cell: lattice: - [ 7.400953310000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.700476660000000, 6.409413590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.802847400000000 ] # c points: - symbol: Mn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.153688120000000, 0.307376220000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.846311880000000, 0.153688120000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.153688120000000, 0.846311880000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.846311880000000, 0.692623780000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.307376220000000, 0.153688120000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.692623780000000, 0.846311880000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 10supercell: lattice: - [ 14.801906620000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.400953320000000, 12.818827180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.408542199999999 ] # c points: - symbol: Mn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 54.938045 reduced_to: 13 - symbol: Br # 25 coordinates: [ 0.076844060000000, 0.153688110000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.576844060000000, 0.153688110000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.076844060000000, 0.653688110000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 28 coordinates: [ 0.576844060000000, 0.653688110000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 29 coordinates: [ 0.076844060000000, 0.153688110000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 30 coordinates: [ 0.576844060000000, 0.153688110000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 31 coordinates: [ 0.076844060000000, 0.653688110000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 32 coordinates: [ 0.576844060000000, 0.653688110000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 33 coordinates: [ 0.076844060000000, 0.153688110000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 34 coordinates: [ 0.576844060000000, 0.153688110000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 35 coordinates: [ 0.076844060000000, 0.653688110000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 36 coordinates: [ 0.576844060000000, 0.653688110000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 37 coordinates: [ 0.423155940000000, 0.076844060000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.923155940000000, 0.076844060000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.423155940000000, 0.576844060000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.923155940000000, 0.576844060000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.423155940000000, 0.076844060000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 42 coordinates: [ 0.923155940000000, 0.076844060000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 43 coordinates: [ 0.423155940000000, 0.576844060000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 44 coordinates: [ 0.923155940000000, 0.576844060000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 45 coordinates: [ 0.423155940000000, 0.076844060000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 46 coordinates: [ 0.923155940000000, 0.076844060000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 47 coordinates: [ 0.423155940000000, 0.576844060000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 48 coordinates: [ 0.923155940000000, 0.576844060000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 49 coordinates: [ 0.076844060000000, 0.423155940000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.576844060000000, 0.423155940000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.076844060000000, 0.923155940000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.576844060000000, 0.923155940000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.076844060000000, 0.423155940000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.576844060000000, 0.423155940000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.076844060000000, 0.923155940000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.576844060000000, 0.923155940000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.076844060000000, 0.423155940000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 58 coordinates: [ 0.576844060000000, 0.423155940000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 59 coordinates: [ 0.076844060000000, 0.923155940000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 60 coordinates: [ 0.576844060000000, 0.923155940000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 61 coordinates: [ 0.423155940000000, 0.346311890000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.923155940000000, 0.346311890000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.423155940000000, 0.846311890000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.923155940000000, 0.846311890000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.423155940000000, 0.346311890000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 66 coordinates: [ 0.923155940000000, 0.346311890000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 67 coordinates: [ 0.423155940000000, 0.846311890000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 68 coordinates: [ 0.923155940000000, 0.846311890000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 69 coordinates: [ 0.423155940000000, 0.346311890000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 70 coordinates: [ 0.923155940000000, 0.346311890000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 71 coordinates: [ 0.423155940000000, 0.846311890000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 72 coordinates: [ 0.923155940000000, 0.846311890000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 73 coordinates: [ 0.153688110000000, 0.076844060000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.653688110000000, 0.076844060000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.153688110000000, 0.576844060000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.653688110000000, 0.576844060000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.153688110000000, 0.076844060000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 78 coordinates: [ 0.653688110000000, 0.076844060000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 79 coordinates: [ 0.153688110000000, 0.576844060000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 80 coordinates: [ 0.653688110000000, 0.576844060000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 81 coordinates: [ 0.153688110000000, 0.076844060000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 82 coordinates: [ 0.653688110000000, 0.076844060000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 83 coordinates: [ 0.153688110000000, 0.576844060000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 84 coordinates: [ 0.653688110000000, 0.576844060000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 85 coordinates: [ 0.346311890000000, 0.423155940000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.846311890000000, 0.423155940000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.346311890000000, 0.923155940000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.846311890000000, 0.923155940000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.346311890000000, 0.423155940000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 90 coordinates: [ 0.846311890000000, 0.423155940000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 91 coordinates: [ 0.346311890000000, 0.923155940000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 92 coordinates: [ 0.846311890000000, 0.923155940000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 93 coordinates: [ 0.346311890000000, 0.423155940000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 94 coordinates: [ 0.846311890000000, 0.423155940000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 95 coordinates: [ 0.346311890000000, 0.923155940000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 96 coordinates: [ 0.846311890000000, 0.923155940000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 85 - symbol: Cs # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 113 coordinates: [ 0.166666665000000, 0.333333335000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 114 coordinates: [ 0.666666665000000, 0.333333335000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 115 coordinates: [ 0.166666665000000, 0.833333335000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 116 coordinates: [ 0.666666665000000, 0.833333335000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 117 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 118 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 119 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 120 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 109born_effective_charge:- # 1 (Mn) - [ 1.081725210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.081725210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.898264570000000 ]- # 2 (Mn) - [ 1.081725210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.081725210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.898264570000000 ]- # 3 (Br) - [ -0.822049530000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.928476340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.113989620000000 ]- # 4 (Br) - [ -0.901869637500000, 0.046084160695511, 0.000000000000000 ] - [ 0.046084160408228, -0.848656232500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.113989620000000 ]- # 5 (Br) - [ -0.901869637500000, 0.046084160695511, 0.000000000000000 ] - [ 0.046084160408228, -0.848656232500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.113989620000000 ]- # 6 (Br) - [ -0.822049530000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.928476340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.113989620000000 ]- # 7 (Br) - [ -0.901869637500000, -0.046084160570976, 0.000000000000000 ] - [ -0.046084160532764, -0.848656232500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.113989620000000 ]- # 8 (Br) - [ -0.901869637500000, -0.046084160570976, 0.000000000000000 ] - [ -0.046084160532764, -0.848656232500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.113989620000000 ]- # 9 (Cs) - 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