# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ebc5498b-6c9f-445f-8ecb-6c01d989c974/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 RbMnBr3 / P6_3/mmc (194) / materials id 29763](https://mdr.nims.go.jp/datasets/03d26e6e-d314-4bbb-804e-fb134b0d27dd) ## 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: - [ 7.236444850000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.618222430000000, 6.266945080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.780644709999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 85.467800 - symbol: Mn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 - symbol: Mn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 - symbol: Br # 5 coordinates: [ 0.685544760000000, 0.842772380000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.842772380000000, 0.685544760000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.842772380000000, 0.157227620000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.157227620000000, 0.842772380000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.157227620000000, 0.314455240000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.314455240000000, 0.157227620000000, 0.750000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.138189403875578, 0.079783689550212, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.159567378879918, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.172991084933846 ] # c*unit_cell: lattice: - [ 7.236444850000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.618222430000000, 6.266945080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.780644710000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Mn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 3 - symbol: Mn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.685544760000000, 0.842772380000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.842772380000000, 0.685544760000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.842772380000000, 0.157227620000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.157227620000000, 0.842772380000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.157227620000000, 0.314455240000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.314455240000000, 0.157227620000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 10supercell: lattice: - [ 14.472889700000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.236444860000000, 12.533890160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.341934129999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.583333333333333 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.583333333333333 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.583333333333333 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.583333333333333 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.916666666666667 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.916666666666667 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.916666666666667 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.916666666666667 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.083333333333333 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.083333333333333 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.083333333333333 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.083333333333333 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.416666666666667 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.416666666666667 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.416666666666667 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.416666666666667 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Mn # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 25 - symbol: Mn # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 25 - symbol: Mn # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 25 - symbol: Mn # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 25 - symbol: Mn # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 25 - symbol: Mn # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 25 - symbol: Mn # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 25 - symbol: Mn # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 54.938045 reduced_to: 25 - symbol: Mn # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 54.938045 reduced_to: 25 - symbol: Mn # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 54.938045 reduced_to: 25 - symbol: Mn # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 54.938045 reduced_to: 25 - symbol: Mn # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 54.938045 reduced_to: 25 - symbol: Mn # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 54.938045 reduced_to: 37 - symbol: Mn # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 54.938045 reduced_to: 37 - symbol: Mn # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 54.938045 reduced_to: 37 - symbol: Mn # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 54.938045 reduced_to: 37 - symbol: Mn # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 37 - symbol: Mn # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 37 - symbol: Mn # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 37 - symbol: Mn # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 37 - symbol: Mn # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 54.938045 reduced_to: 37 - symbol: Mn # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 54.938045 reduced_to: 37 - symbol: Mn # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 54.938045 reduced_to: 37 - symbol: Mn # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 54.938045 reduced_to: 37 - symbol: Br # 49 coordinates: [ 0.342772380000000, 0.421386190000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.842772380000000, 0.421386190000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.342772380000000, 0.921386190000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.842772380000000, 0.921386190000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.342772380000000, 0.421386190000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.842772380000000, 0.421386190000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.342772380000000, 0.921386190000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.842772380000000, 0.921386190000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.342772380000000, 0.421386190000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 58 coordinates: [ 0.842772380000000, 0.421386190000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 59 coordinates: [ 0.342772380000000, 0.921386190000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 60 coordinates: [ 0.842772380000000, 0.921386190000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 61 coordinates: [ 0.421386190000000, 0.342772380000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.921386190000000, 0.342772380000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.421386190000000, 0.842772380000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.921386190000000, 0.842772380000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.421386190000000, 0.342772380000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 66 coordinates: [ 0.921386190000000, 0.342772380000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 67 coordinates: [ 0.421386190000000, 0.842772380000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 68 coordinates: [ 0.921386190000000, 0.842772380000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 69 coordinates: [ 0.421386190000000, 0.342772380000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 70 coordinates: [ 0.921386190000000, 0.342772380000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 71 coordinates: [ 0.421386190000000, 0.842772380000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 72 coordinates: [ 0.921386190000000, 0.842772380000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 73 coordinates: [ 0.421386190000000, 0.078613810000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.921386190000000, 0.078613810000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.421386190000000, 0.578613810000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.921386190000000, 0.578613810000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.421386190000000, 0.078613810000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 78 coordinates: [ 0.921386190000000, 0.078613810000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 79 coordinates: [ 0.421386190000000, 0.578613810000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 80 coordinates: [ 0.921386190000000, 0.578613810000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 81 coordinates: [ 0.421386190000000, 0.078613810000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 82 coordinates: [ 0.921386190000000, 0.078613810000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 83 coordinates: [ 0.421386190000000, 0.578613810000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 84 coordinates: [ 0.921386190000000, 0.578613810000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 85 coordinates: [ 0.078613810000000, 0.421386190000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.578613810000000, 0.421386190000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.078613810000000, 0.921386190000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.578613810000000, 0.921386190000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.078613810000000, 0.421386190000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 90 coordinates: [ 0.578613810000000, 0.421386190000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 91 coordinates: [ 0.078613810000000, 0.921386190000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 92 coordinates: [ 0.578613810000000, 0.921386190000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 93 coordinates: [ 0.078613810000000, 0.421386190000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 94 coordinates: [ 0.578613810000000, 0.421386190000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 95 coordinates: [ 0.078613810000000, 0.921386190000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 96 coordinates: [ 0.578613810000000, 0.921386190000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 97 coordinates: [ 0.078613810000000, 0.157227620000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 98 coordinates: [ 0.578613810000000, 0.157227620000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.078613810000000, 0.657227620000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.578613810000000, 0.657227620000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.078613810000000, 0.157227620000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 102 coordinates: [ 0.578613810000000, 0.157227620000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 103 coordinates: [ 0.078613810000000, 0.657227620000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 104 coordinates: [ 0.578613810000000, 0.657227620000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 105 coordinates: [ 0.078613810000000, 0.157227620000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 106 coordinates: [ 0.578613810000000, 0.157227620000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 107 coordinates: [ 0.078613810000000, 0.657227620000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 108 coordinates: [ 0.578613810000000, 0.657227620000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 109 coordinates: [ 0.157227620000000, 0.078613810000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 110 coordinates: [ 0.657227620000000, 0.078613810000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 111 coordinates: [ 0.157227620000000, 0.578613810000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 112 coordinates: [ 0.657227620000000, 0.578613810000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 113 coordinates: [ 0.157227620000000, 0.078613810000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 114 coordinates: [ 0.657227620000000, 0.078613810000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 115 coordinates: [ 0.157227620000000, 0.578613810000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 116 coordinates: [ 0.657227620000000, 0.578613810000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 117 coordinates: [ 0.157227620000000, 0.078613810000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 118 coordinates: [ 0.657227620000000, 0.078613810000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 119 coordinates: [ 0.157227620000000, 0.578613810000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 120 coordinates: [ 0.657227620000000, 0.578613810000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 109born_effective_charge:- # 1 (Rb) - [ 1.466073800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.466073800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.282108100000000 ]- # 2 (Rb) - [ 1.466073800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.466073800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.282108100000000 ]- # 3 (Mn) - [ 1.228553860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.228553860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.014571000000000 ]- # 4 (Mn) - [ 1.228553860000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.228553860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.014571000000000 ]- # 5 (Br) - [ -0.934108940000000, -0.062180130000000, 0.000000000000000 ] - [ -0.062180130000000, -0.862309510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.089179030000000 ]- # 6 (Br) - [ -0.826409795309381, -0.000000000196930, 0.000000000000000 ] - [ -0.000000000160312, -0.970008654690619, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.089179030000000 ]- # 7 (Br) - [ -0.934108939690619, 0.062180130313856, 0.000000000000000 ] - [ 0.062180130043387, -0.862309510309381, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.089179030000000 ]- # 8 (Br) - [ -0.934108939690619, 0.062180130313856, 0.000000000000000 ] - [ 0.062180130043387, -0.862309510309381, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.089179030000000 ]- # 9 (Br) - [ -0.826409795309381, -0.000000000196930, 0.000000000000000 ] - [ -0.000000000160312, -0.970008654690619, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.089179030000000 ]- # 10 (Br) - 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