# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c69df30e-d617-4507-bf92-546aac20da8b/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 InSe / P6_3/mmc (194) / materials id 20485](https://mdr.nims.go.jp/datasets/f7e39953-9917-4823-b269-3e461c754383) ## 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:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.996373810000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.998186900000000, 3.460961240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.986843669999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.592859060000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.092859060000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.407140940000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.907140940000000 ] mass: 78.960000 - symbol: In # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.331518540000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.831518540000000 ] mass: 114.818000 - symbol: In # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.668481460000000 ] mass: 114.818000 - symbol: In # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.168481460000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.250226842518518, 0.144468534628509, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.288937069980015, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.058869088303089 ] # c*unit_cell: lattice: - [ 3.996373810000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.998186900000000, 3.460961240000000, 0.000000000000000 ] # b - [ 0.000000000000000, -0.000000000000000, 16.986843669999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.592859060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.092859060000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.407140940000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.907140940000000 ] mass: 78.960000 reduced_to: 4 - symbol: In # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.331518540000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.831518540000000 ] mass: 114.818000 reduced_to: 6 - symbol: In # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.668481460000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.168481460000000 ] mass: 114.818000 reduced_to: 8supercell: lattice: - [ 15.985495240000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.992747600000000, 13.843844960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.986843669999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.592859060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.592859060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.592859060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.592859060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.083333332500000, 0.416666667500000, 0.592859060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.333333332500000, 0.416666667500000, 0.592859060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.583333332500000, 0.416666667500000, 0.592859060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.833333332500000, 0.416666667500000, 0.592859060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.083333332500000, 0.666666667500000, 0.592859060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.333333332500000, 0.666666667500000, 0.592859060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 11 coordinates: [ 0.583333332500000, 0.666666667500000, 0.592859060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 12 coordinates: [ 0.833333332500000, 0.666666667500000, 0.592859060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 13 coordinates: [ 0.083333332500000, 0.916666667500000, 0.592859060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 14 coordinates: [ 0.333333332500000, 0.916666667500000, 0.592859060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 15 coordinates: [ 0.583333332500000, 0.916666667500000, 0.592859060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 16 coordinates: [ 0.833333332500000, 0.916666667500000, 0.592859060000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 17 coordinates: [ 0.166666667500000, 0.083333332500000, 0.092859060000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.416666667500000, 0.083333332500000, 0.092859060000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.666666667500000, 0.083333332500000, 0.092859060000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.916666667500000, 0.083333332500000, 0.092859060000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.166666667500000, 0.333333332500000, 0.092859060000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 22 coordinates: [ 0.416666667500000, 0.333333332500000, 0.092859060000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 23 coordinates: [ 0.666666667500000, 0.333333332500000, 0.092859060000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.916666667500000, 0.333333332500000, 0.092859060000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 25 coordinates: [ 0.166666667500000, 0.583333332500000, 0.092859060000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 26 coordinates: [ 0.416666667500000, 0.583333332500000, 0.092859060000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 27 coordinates: [ 0.666666667500000, 0.583333332500000, 0.092859060000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 28 coordinates: [ 0.916666667500000, 0.583333332500000, 0.092859060000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 29 coordinates: [ 0.166666667500000, 0.833333332500000, 0.092859060000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 30 coordinates: [ 0.416666667500000, 0.833333332500000, 0.092859060000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 31 coordinates: [ 0.666666667500000, 0.833333332500000, 0.092859060000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 32 coordinates: [ 0.916666667500000, 0.833333332500000, 0.092859060000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 33 coordinates: [ 0.166666667500000, 0.083333332500000, 0.407140940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.416666667500000, 0.083333332500000, 0.407140940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.666666667500000, 0.083333332500000, 0.407140940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.916666667500000, 0.083333332500000, 0.407140940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.166666667500000, 0.333333332500000, 0.407140940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.416666667500000, 0.333333332500000, 0.407140940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.666666667500000, 0.333333332500000, 0.407140940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.916666667500000, 0.333333332500000, 0.407140940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.166666667500000, 0.583333332500000, 0.407140940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 42 coordinates: [ 0.416666667500000, 0.583333332500000, 0.407140940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 43 coordinates: [ 0.666666667500000, 0.583333332500000, 0.407140940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 44 coordinates: [ 0.916666667500000, 0.583333332500000, 0.407140940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 45 coordinates: [ 0.166666667500000, 0.833333332500000, 0.407140940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 46 coordinates: [ 0.416666667500000, 0.833333332500000, 0.407140940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 47 coordinates: [ 0.666666667500000, 0.833333332500000, 0.407140940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 48 coordinates: [ 0.916666667500000, 0.833333332500000, 0.407140940000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 49 coordinates: [ 0.083333332500000, 0.166666667500000, 0.907140940000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.333333332500000, 0.166666667500000, 0.907140940000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.583333332500000, 0.166666667500000, 0.907140940000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.833333332500000, 0.166666667500000, 0.907140940000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.083333332500000, 0.416666667500000, 0.907140940000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.333333332500000, 0.416666667500000, 0.907140940000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.583333332500000, 0.416666667500000, 0.907140940000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.833333332500000, 0.416666667500000, 0.907140940000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.083333332500000, 0.666666667500000, 0.907140940000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 58 coordinates: [ 0.333333332500000, 0.666666667500000, 0.907140940000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 59 coordinates: [ 0.583333332500000, 0.666666667500000, 0.907140940000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 60 coordinates: [ 0.833333332500000, 0.666666667500000, 0.907140940000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 61 coordinates: [ 0.083333332500000, 0.916666667500000, 0.907140940000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 62 coordinates: [ 0.333333332500000, 0.916666667500000, 0.907140940000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 63 coordinates: [ 0.583333332500000, 0.916666667500000, 0.907140940000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 64 coordinates: [ 0.833333332500000, 0.916666667500000, 0.907140940000000 ] mass: 78.960000 reduced_to: 49 - symbol: In # 65 coordinates: [ 0.083333332500000, 0.166666667500000, 0.331518540000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 66 coordinates: [ 0.333333332500000, 0.166666667500000, 0.331518540000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 67 coordinates: [ 0.583333332500000, 0.166666667500000, 0.331518540000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 68 coordinates: [ 0.833333332500000, 0.166666667500000, 0.331518540000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 69 coordinates: [ 0.083333332500000, 0.416666667500000, 0.331518540000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 70 coordinates: [ 0.333333332500000, 0.416666667500000, 0.331518540000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 71 coordinates: [ 0.583333332500000, 0.416666667500000, 0.331518540000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 72 coordinates: [ 0.833333332500000, 0.416666667500000, 0.331518540000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 73 coordinates: [ 0.083333332500000, 0.666666667500000, 0.331518540000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 74 coordinates: [ 0.333333332500000, 0.666666667500000, 0.331518540000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 75 coordinates: [ 0.583333332500000, 0.666666667500000, 0.331518540000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 76 coordinates: [ 0.833333332500000, 0.666666667500000, 0.331518540000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 77 coordinates: [ 0.083333332500000, 0.916666667500000, 0.331518540000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 78 coordinates: [ 0.333333332500000, 0.916666667500000, 0.331518540000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 79 coordinates: [ 0.583333332500000, 0.916666667500000, 0.331518540000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 80 coordinates: [ 0.833333332500000, 0.916666667500000, 0.331518540000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 81 coordinates: [ 0.166666667500000, 0.083333332500000, 0.831518540000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 82 coordinates: [ 0.416666667500000, 0.083333332500000, 0.831518540000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 83 coordinates: [ 0.666666667500000, 0.083333332500000, 0.831518540000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 84 coordinates: [ 0.916666667500000, 0.083333332500000, 0.831518540000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 85 coordinates: [ 0.166666667500000, 0.333333332500000, 0.831518540000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 86 coordinates: [ 0.416666667500000, 0.333333332500000, 0.831518540000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 87 coordinates: [ 0.666666667500000, 0.333333332500000, 0.831518540000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 88 coordinates: [ 0.916666667500000, 0.333333332500000, 0.831518540000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 89 coordinates: [ 0.166666667500000, 0.583333332500000, 0.831518540000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 90 coordinates: [ 0.416666667500000, 0.583333332500000, 0.831518540000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 91 coordinates: [ 0.666666667500000, 0.583333332500000, 0.831518540000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 92 coordinates: [ 0.916666667500000, 0.583333332500000, 0.831518540000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 93 coordinates: [ 0.166666667500000, 0.833333332500000, 0.831518540000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 94 coordinates: [ 0.416666667500000, 0.833333332500000, 0.831518540000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 95 coordinates: [ 0.666666667500000, 0.833333332500000, 0.831518540000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 96 coordinates: [ 0.916666667500000, 0.833333332500000, 0.831518540000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.668481460000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.668481460000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.668481460000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.668481460000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.668481460000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.668481460000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.668481460000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.668481460000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.668481460000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.668481460000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.668481460000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.668481460000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.668481460000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.668481460000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.668481460000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.668481460000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 113 coordinates: [ 0.083333332500000, 0.166666667500000, 0.168481460000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 114 coordinates: [ 0.333333332500000, 0.166666667500000, 0.168481460000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 115 coordinates: [ 0.583333332500000, 0.166666667500000, 0.168481460000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 116 coordinates: [ 0.833333332500000, 0.166666667500000, 0.168481460000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 117 coordinates: [ 0.083333332500000, 0.416666667500000, 0.168481460000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 118 coordinates: [ 0.333333332500000, 0.416666667500000, 0.168481460000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 119 coordinates: [ 0.583333332500000, 0.416666667500000, 0.168481460000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 120 coordinates: [ 0.833333332500000, 0.416666667500000, 0.168481460000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 121 coordinates: [ 0.083333332500000, 0.666666667500000, 0.168481460000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 122 coordinates: [ 0.333333332500000, 0.666666667500000, 0.168481460000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 123 coordinates: [ 0.583333332500000, 0.666666667500000, 0.168481460000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 124 coordinates: [ 0.833333332500000, 0.666666667500000, 0.168481460000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 125 coordinates: [ 0.083333332500000, 0.916666667500000, 0.168481460000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 126 coordinates: [ 0.333333332500000, 0.916666667500000, 0.168481460000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 127 coordinates: [ 0.583333332500000, 0.916666667500000, 0.168481460000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 128 coordinates: [ 0.833333332500000, 0.916666667500000, 0.168481460000000 ] mass: 114.818000 reduced_to: 113born_effective_charge:- # 1 (Se) - [ -2.442898810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.442898810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.115692140000000 ]- # 2 (Se) - [ -2.442898810000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.442898810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.115692140000000 ]- # 3 (Se) - [ -2.442898810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.442898810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.115692140000000 ]- # 4 (Se) - [ -2.442898810000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.442898810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.115692140000000 ]- # 5 (In) - [ 2.442898810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.442898810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.115692140000000 ]- # 6 (In) - [ 2.442898810000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.442898810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.115692140000000 ]- # 7 (In) - 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