# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/29f48017-3d61-4555-8d65-f23eac17eef0/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 CsVBr3 / P6_3/mmc (194) / materials id 23038](https://mdr.nims.go.jp/datasets/59391d46-4703-4167-8f81-903aa8e3788b) ## 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: - [ 7.793372550000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.896686270000000, 6.749258610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.424874610000000 ] # c points: - symbol: V # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 50.941500 - symbol: V # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 - symbol: Br # 3 coordinates: [ 0.323068810000000, 0.161534400000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.161534400000000, 0.323068810000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.838465600000000, 0.676931190000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.676931190000000, 0.838465600000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.161534400000000, 0.838465600000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.838465600000000, 0.161534400000000, 0.750000000000000 ] mass: 79.904000 - symbol: Cs # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.128314153286564, 0.074082210839811, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.148164421869738, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.184336057861437 ] # c*unit_cell: lattice: - [ 7.793372550000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.896686270000000, 6.749258610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.424874610000000 ] # c points: - symbol: V # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 1 - symbol: V # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.323068810000000, 0.161534400000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.161534400000000, 0.323068810000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.838465600000000, 0.676931190000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.676931190000000, 0.838465600000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.161534400000000, 0.838465600000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.838465600000000, 0.161534400000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 10supercell: lattice: - [ 15.586745100000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.793372540000000, 13.498517220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.274623829999999 ] # c points: - symbol: V # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 50.941500 reduced_to: 1 - symbol: V # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 50.941500 reduced_to: 1 - symbol: V # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 50.941500 reduced_to: 1 - symbol: V # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 50.941500 reduced_to: 1 - symbol: V # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 1 - symbol: V # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 1 - symbol: V # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 1 - symbol: V # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 1 - symbol: V # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 50.941500 reduced_to: 1 - symbol: V # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 50.941500 reduced_to: 1 - symbol: V # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 50.941500 reduced_to: 1 - symbol: V # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 50.941500 reduced_to: 1 - symbol: V # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 13 - symbol: V # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 13 - symbol: V # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 13 - symbol: V # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 13 - symbol: V # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 13 - symbol: V # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 13 - symbol: V # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 13 - symbol: V # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 13 - symbol: V # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 13 - symbol: V # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 13 - symbol: V # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 13 - symbol: V # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 13 - symbol: Br # 25 coordinates: [ 0.161534405000000, 0.080767200000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.661534405000000, 0.080767200000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.161534405000000, 0.580767200000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 28 coordinates: [ 0.661534405000000, 0.580767200000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 29 coordinates: [ 0.161534405000000, 0.080767200000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 30 coordinates: [ 0.661534405000000, 0.080767200000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 31 coordinates: [ 0.161534405000000, 0.580767200000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 32 coordinates: [ 0.661534405000000, 0.580767200000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 33 coordinates: [ 0.161534405000000, 0.080767200000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 34 coordinates: [ 0.661534405000000, 0.080767200000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 35 coordinates: [ 0.161534405000000, 0.580767200000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 36 coordinates: [ 0.661534405000000, 0.580767200000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 37 coordinates: [ 0.080767200000000, 0.161534405000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.580767200000000, 0.161534405000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.080767200000000, 0.661534405000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.580767200000000, 0.661534405000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.080767200000000, 0.161534405000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 42 coordinates: [ 0.580767200000000, 0.161534405000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 43 coordinates: [ 0.080767200000000, 0.661534405000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 44 coordinates: [ 0.580767200000000, 0.661534405000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 45 coordinates: [ 0.080767200000000, 0.161534405000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 46 coordinates: [ 0.580767200000000, 0.161534405000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 47 coordinates: [ 0.080767200000000, 0.661534405000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 48 coordinates: [ 0.580767200000000, 0.661534405000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 49 coordinates: [ 0.419232800000000, 0.338465595000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.919232800000000, 0.338465595000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.419232800000000, 0.838465595000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.919232800000000, 0.838465595000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.419232800000000, 0.338465595000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.919232800000000, 0.338465595000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.419232800000000, 0.838465595000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.919232800000000, 0.838465595000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.419232800000000, 0.338465595000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 58 coordinates: [ 0.919232800000000, 0.338465595000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 59 coordinates: [ 0.419232800000000, 0.838465595000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 60 coordinates: [ 0.919232800000000, 0.838465595000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 61 coordinates: [ 0.338465595000000, 0.419232800000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.838465595000000, 0.419232800000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.338465595000000, 0.919232800000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.838465595000000, 0.919232800000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.338465595000000, 0.419232800000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 66 coordinates: [ 0.838465595000000, 0.419232800000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 67 coordinates: [ 0.338465595000000, 0.919232800000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 68 coordinates: [ 0.838465595000000, 0.919232800000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 69 coordinates: [ 0.338465595000000, 0.419232800000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 70 coordinates: [ 0.838465595000000, 0.419232800000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 71 coordinates: [ 0.338465595000000, 0.919232800000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 72 coordinates: [ 0.838465595000000, 0.919232800000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 73 coordinates: [ 0.080767200000000, 0.419232800000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.580767200000000, 0.419232800000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.080767200000000, 0.919232800000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.580767200000000, 0.919232800000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.080767200000000, 0.419232800000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 78 coordinates: [ 0.580767200000000, 0.419232800000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 79 coordinates: [ 0.080767200000000, 0.919232800000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 80 coordinates: [ 0.580767200000000, 0.919232800000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 81 coordinates: [ 0.080767200000000, 0.419232800000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 82 coordinates: [ 0.580767200000000, 0.419232800000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 83 coordinates: [ 0.080767200000000, 0.919232800000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 84 coordinates: [ 0.580767200000000, 0.919232800000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 85 coordinates: [ 0.419232800000000, 0.080767200000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.919232800000000, 0.080767200000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.419232800000000, 0.580767200000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.919232800000000, 0.580767200000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.419232800000000, 0.080767200000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 90 coordinates: [ 0.919232800000000, 0.080767200000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 91 coordinates: [ 0.419232800000000, 0.580767200000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 92 coordinates: [ 0.919232800000000, 0.580767200000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 93 coordinates: [ 0.419232800000000, 0.080767200000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 94 coordinates: [ 0.919232800000000, 0.080767200000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 95 coordinates: [ 0.419232800000000, 0.580767200000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 96 coordinates: [ 0.919232800000000, 0.580767200000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 85 - symbol: Cs # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 109born_effective_charge:- # 1 (V) - [ -4.846001760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.846001760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.537744180000000 ]- # 2 (V) - [ -4.846001760000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -4.846001760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.537744180000000 ]- # 3 (Br) - [ 1.664259790000000, 1.089387800000000, 0.000000000000000 ] - [ 1.089387800000000, 0.406343100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.648556370000000 ]- # 4 (Br) - [ -0.222615236872841, 0.000000003206622, 0.000000000000000 ] - [ 0.000000006177812, 2.293218126872841, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.648556370000000 ]- # 5 (Br) - [ -0.222615236872841, 0.000000003206622, 0.000000000000000 ] - [ 0.000000006177812, 2.293218126872841, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.648556370000000 ]- # 6 (Br) - [ 1.664259790000000, 1.089387800000000, 0.000000000000000 ] - [ 1.089387800000000, 0.406343100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.648556370000000 ]- # 7 (Br) - [ 1.664259781872841, -1.089387804867730, 0.000000000000000 ] - [ -1.089387804516705, 0.406343108127159, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.648556370000000 ]- # 8 (Br) - [ 1.664259781872841, -1.089387804867730, 0.000000000000000 ] - [ -1.089387804516705, 0.406343108127159, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.648556370000000 ]- # 9 (Cs) - [ 1.740097430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.740097430000000, 0.000000000000000 ] - 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