#MD System 2.0 @Title Ag_2x2x2 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} FFAtomType string {{}} FFCharge double 0.0 Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 Spin double 0.0 WyckoffPosition int -1 @end @data 47 {} Ag 0.0 {0 0 0} Ag1 1 0.0 1 47 {} Ag 0.0 {0 0.25 0.25} Ag2 2 0.0 1 47 {} Ag 0.0 {0.25 0 0.25} Ag3 3 0.0 1 47 {} Ag 0.0 {0.25 0.25 0} Ag4 4 0.0 1 47 {} Ag 0.0 {0 0 0.5} Ag5 5 0.0 1 47 {} Ag 0.0 {0 0.25 0.75} Ag6 6 0.0 1 47 {} Ag 0.0 {0.25 0 0.75} Ag7 7 0.0 1 47 {} Ag 0.0 {0.25 0.25 0.5} Ag8 8 0.0 1 47 {} Ag 0.0 {0 0.5 0} Ag9 9 0.0 1 47 {} Ag 0.0 {0 0.75 0.25} Ag10 10 0.0 1 47 {} Ag 0.0 {0.25 0.5 0.25} Ag11 11 0.0 1 47 {} Ag 0.0 {0.25 0.75 0} Ag12 12 0.0 1 47 {} Ag 0.0 {0 0.5 0.5} Ag13 13 0.0 1 47 {} Ag 0.0 {0 0.75 0.75} Ag14 14 0.0 1 47 {} Ag 0.0 {0.25 0.5 0.75} Ag15 15 0.0 1 47 {} Ag 0.0 {0.25 0.75 0.5} Ag16 16 0.0 1 47 {} Ag 0.0 {0.5 0 0} Ag17 17 0.0 1 47 {} Ag 0.0 {0.5 0.25 0.25} Ag18 18 0.0 1 47 {} Ag 0.0 {0.75 0 0.25} Ag19 19 0.0 1 47 {} Ag 0.0 {0.75 0.25 0} Ag20 20 0.0 1 47 {} Ag 0.0 {0.5 0 0.5} Ag21 21 0.0 1 47 {} Ag 0.0 {0.5 0.25 0.75} Ag22 22 0.0 1 47 {} Ag 0.0 {0.75 0 0.75} Ag23 23 0.0 1 47 {} Ag 0.0 {0.75 0.25 0.5} Ag24 24 0.0 1 47 {} Ag 0.0 {0.5 0.5 0} Ag25 25 0.0 1 47 {} Ag 0.0 {0.5 0.75 0.25} Ag26 26 0.0 1 47 {} Ag 0.0 {0.75 0.5 0.25} Ag27 27 0.0 1 47 {} Ag 0.0 {0.75 0.75 0} Ag28 28 0.0 1 47 {} Ag 0.0 {0.5 0.5 0.5} Ag29 29 0.0 1 47 {} Ag 0.0 {0.5 0.75 0.75} Ag30 30 0.0 1 47 {} Ag 0.0 {0.75 0.5 0.75} Ag31 31 0.0 1 47 {} Ag 0.0 {0.75 0.75 0.5} Ag32 32 0.0 1 @end @Columns Cell Constraints string {a b c A B G} Origin int {{0 0 0}} Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}} PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} SpaceGroup string P1 SpaceGroupNumber int 1 ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}} ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}} @end @data {a b c A B G} {0 0 0} {8.1420002 8.1420002 8.1420002 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{8.1420002 0 0} {0 8.1420002 0} {0 0 8.1420002}} {{0.122819942942 0 0} {0 0.122819942942 0} {0 0 0.122819942942}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 12 1 0 0 8 1 0 0 4 1 0 0 20 2 0 0 16 2 0 0 4 2 0 0 24 3 0 0 16 3 0 0 8 3 0 0 1 0 0 0 17 2 0 0 25 2 0 0 10 1 0 0 17 3 0 0 21 3 0 0 7 1 0 0 2 0 0 0 2 1 0 0 10 3 0 0 14 3 0 0 7 2 0 0 3 0 0 0 3 1 0 0 3 2 0 0 8 5 0 0 12 5 0 0 5 0 0 0 16 6 0 0 20 6 0 0 6 0 0 0 28 7 0 0 20 7 0 0 12 7 0 0 5 4 0 0 21 6 0 0 29 6 0 0 14 5 0 0 21 7 0 0 17 7 0 0 5 3 0 0 6 4 0 0 6 5 0 0 14 7 0 0 10 7 0 0 6 3 0 0 7 4 0 0 7 5 0 0 7 6 0 0 9 4 0 0 9 0 0 0 12 9 0 0 28 10 0 0 24 10 0 0 12 10 0 0 16 11 0 0 24 11 0 0 11 0 0 0 9 8 0 0 25 10 0 0 17 10 0 0 9 2 0 0 25 11 0 0 29 11 0 0 15 9 0 0 10 8 0 0 10 9 0 0 11 2 0 0 11 6 0 0 15 10 0 0 11 8 0 0 11 9 0 0 11 10 0 0 13 0 0 0 13 4 0 0 13 8 0 0 24 14 0 0 28 14 0 0 14 8 0 0 20 15 0 0 28 15 0 0 15 4 0 0 13 12 0 0 29 14 0 0 21 14 0 0 13 6 0 0 29 15 0 0 25 15 0 0 13 11 0 0 14 12 0 0 14 13 0 0 15 6 0 0 15 2 0 0 14 11 0 0 15 12 0 0 15 13 0 0 15 14 0 0 28 17 0 0 24 17 0 0 20 17 0 0 18 4 0 0 18 0 0 0 20 18 0 0 19 8 0 0 19 0 0 0 24 19 0 0 17 16 0 0 18 1 0 0 18 9 0 0 26 17 0 0 19 1 0 0 19 5 0 0 23 17 0 0 18 16 0 0 18 17 0 0 26 19 0 0 30 19 0 0 23 18 0 0 19 16 0 0 19 17 0 0 19 18 0 0 24 21 0 0 28 21 0 0 21 16 0 0 22 0 0 0 22 4 0 0 22 16 0 0 23 12 0 0 23 4 0 0 28 23 0 0 21 20 0 0 22 5 0 0 22 13 0 0 30 21 0 0 23 5 0 0 23 1 0 0 21 19 0 0 22 20 0 0 22 21 0 0 30 23 0 0 26 23 0 0 22 19 0 0 23 20 0 0 23 21 0 0 23 22 0 0 25 20 0 0 25 16 0 0 28 25 0 0 26 12 0 0 26 8 0 0 28 26 0 0 27 0 0 0 27 8 0 0 27 16 0 0 25 24 0 0 26 9 0 0 26 1 0 0 25 18 0 0 27 9 0 0 27 13 0 0 31 25 0 0 26 24 0 0 26 25 0 0 27 18 0 0 27 22 0 0 31 26 0 0 27 24 0 0 27 25 0 0 27 26 0 0 29 16 0 0 29 20 0 0 29 24 0 0 30 8 0 0 30 12 0 0 30 24 0 0 31 4 0 0 31 12 0 0 31 20 0 0 29 28 0 0 30 13 0 0 30 5 0 0 29 22 0 0 31 13 0 0 31 9 0 0 29 27 0 0 30 28 0 0 30 29 0 0 31 22 0 0 31 18 0 0 30 27 0 0 31 28 0 0 31 29 0 0 31 30 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 1 12 {0 0 0} 0 1 1 8 {0 0 0} 0 2 1 4 {0 0 0} 0 3 2 20 {0 0 0} 0 4 2 16 {0 0 0} 0 5 2 4 {0 0 0} 0 6 3 24 {0 0 0} 0 7 3 16 {0 0 0} 0 8 3 8 {0 0 0} 0 9 1 0 {0 0 0} 0 10 2 17 {0 0 0} 0 11 2 25 {0 -1 0} 0 12 1 10 {0 0 0} 0 13 3 17 {0 0 0} 0 14 3 21 {0 0 -1} 0 15 1 7 {0 0 0} 0 16 2 0 {0 0 0} 0 17 2 1 {0 0 0} 0 18 3 10 {0 0 0} 0 19 3 14 {0 0 -1} 0 20 2 7 {0 0 0} 0 21 3 0 {0 0 0} 0 22 3 1 {0 0 0} 0 23 3 2 {0 0 0} 0 24 5 8 {0 0 1} 0 25 5 12 {0 0 0} 0 26 5 0 {0 0 1} 0 27 6 16 {0 0 1} 0 28 6 20 {0 0 0} 0 29 6 0 {0 0 1} 0 30 7 28 {0 0 0} 0 31 7 20 {0 0 0} 0 32 7 12 {0 0 0} 0 33 5 4 {0 0 0} 0 34 6 21 {0 0 0} 0 35 6 29 {0 -1 0} 0 36 5 14 {0 0 0} 0 37 7 21 {0 0 0} 0 38 7 17 {0 0 0} 0 39 5 3 {0 0 1} 0 40 6 4 {0 0 0} 0 41 6 5 {0 0 0} 0 42 7 14 {0 0 0} 0 43 7 10 {0 0 0} 0 44 6 3 {0 0 1} 0 45 7 4 {0 0 0} 0 46 7 5 {0 0 0} 0 47 7 6 {0 0 0} 0 48 9 4 {0 1 0} 0 49 9 0 {0 1 0} 0 50 9 12 {0 0 0} 0 51 10 28 {0 0 0} 0 52 10 24 {0 0 0} 0 53 10 12 {0 0 0} 0 54 11 16 {0 1 0} 0 55 11 24 {0 0 0} 0 56 11 0 {0 1 0} 0 57 9 8 {0 0 0} 0 58 10 25 {0 0 0} 0 59 10 17 {0 0 0} 0 60 9 2 {0 1 0} 0 61 11 25 {0 0 0} 0 62 11 29 {0 0 -1} 0 63 9 15 {0 0 0} 0 64 10 8 {0 0 0} 0 65 10 9 {0 0 0} 0 66 11 2 {0 1 0} 0 67 11 6 {0 1 -1} 0 68 10 15 {0 0 0} 0 69 11 8 {0 0 0} 0 70 11 9 {0 0 0} 0 71 11 10 {0 0 0} 0 72 13 0 {0 1 1} 0 73 13 4 {0 1 0} 0 74 13 8 {0 0 1} 0 75 14 24 {0 0 1} 0 76 14 28 {0 0 0} 0 77 14 8 {0 0 1} 0 78 15 20 {0 1 0} 0 79 15 28 {0 0 0} 0 80 15 4 {0 1 0} 0 81 13 12 {0 0 0} 0 82 14 29 {0 0 0} 0 83 14 21 {0 0 0} 0 84 13 6 {0 1 0} 0 85 15 29 {0 0 0} 0 86 15 25 {0 0 0} 0 87 13 11 {0 0 1} 0 88 14 12 {0 0 0} 0 89 14 13 {0 0 0} 0 90 15 6 {0 1 0} 0 91 15 2 {0 1 0} 0 92 14 11 {0 0 1} 0 93 15 12 {0 0 0} 0 94 15 13 {0 0 0} 0 95 15 14 {0 0 0} 0 96 17 28 {0 0 0} 0 97 17 24 {0 0 0} 0 98 17 20 {0 0 0} 0 99 18 4 {1 0 0} 0 100 18 0 {1 0 0} 0 101 18 20 {0 0 0} 0 102 19 8 {1 0 0} 0 103 19 0 {1 0 0} 0 104 19 24 {0 0 0} 0 105 17 16 {0 0 0} 0 106 18 1 {1 0 0} 0 107 18 9 {1 -1 0} 0 108 17 26 {0 0 0} 0 109 19 1 {1 0 0} 0 110 19 5 {1 0 -1} 0 111 17 23 {0 0 0} 0 112 18 16 {0 0 0} 0 113 18 17 {0 0 0} 0 114 19 26 {0 0 0} 0 115 19 30 {0 0 -1} 0 116 18 23 {0 0 0} 0 117 19 16 {0 0 0} 0 118 19 17 {0 0 0} 0 119 19 18 {0 0 0} 0 120 21 24 {0 0 1} 0 121 21 28 {0 0 0} 0 122 21 16 {0 0 1} 0 123 22 0 {1 0 1} 0 124 22 4 {1 0 0} 0 125 22 16 {0 0 1} 0 126 23 12 {1 0 0} 0 127 23 4 {1 0 0} 0 128 23 28 {0 0 0} 0 129 21 20 {0 0 0} 0 130 22 5 {1 0 0} 0 131 22 13 {1 -1 0} 0 132 21 30 {0 0 0} 0 133 23 5 {1 0 0} 0 134 23 1 {1 0 0} 0 135 21 19 {0 0 1} 0 136 22 20 {0 0 0} 0 137 22 21 {0 0 0} 0 138 23 30 {0 0 0} 0 139 23 26 {0 0 0} 0 140 22 19 {0 0 1} 0 141 23 20 {0 0 0} 0 142 23 21 {0 0 0} 0 143 23 22 {0 0 0} 0 144 25 20 {0 1 0} 0 145 25 16 {0 1 0} 0 146 25 28 {0 0 0} 0 147 26 12 {1 0 0} 0 148 26 8 {1 0 0} 0 149 26 28 {0 0 0} 0 150 27 0 {1 1 0} 0 151 27 8 {1 0 0} 0 152 27 16 {0 1 0} 0 153 25 24 {0 0 0} 0 154 26 9 {1 0 0} 0 155 26 1 {1 0 0} 0 156 25 18 {0 1 0} 0 157 27 9 {1 0 0} 0 158 27 13 {1 0 -1} 0 159 25 31 {0 0 0} 0 160 26 24 {0 0 0} 0 161 26 25 {0 0 0} 0 162 27 18 {0 1 0} 0 163 27 22 {0 1 -1} 0 164 26 31 {0 0 0} 0 165 27 24 {0 0 0} 0 166 27 25 {0 0 0} 0 167 27 26 {0 0 0} 0 168 29 16 {0 1 1} 0 169 29 20 {0 1 0} 0 170 29 24 {0 0 1} 0 171 30 8 {1 0 1} 0 172 30 12 {1 0 0} 0 173 30 24 {0 0 1} 0 174 31 4 {1 1 0} 0 175 31 12 {1 0 0} 0 176 31 20 {0 1 0} 0 177 29 28 {0 0 0} 0 178 30 13 {1 0 0} 0 179 30 5 {1 0 0} 0 180 29 22 {0 1 0} 0 181 31 13 {1 0 0} 0 182 31 9 {1 0 0} 0 183 29 27 {0 0 1} 0 184 30 28 {0 0 0} 0 185 30 29 {0 0 0} 0 186 31 22 {0 1 0} 0 187 31 18 {0 1 0} 0 188 30 27 {0 0 1} 0 189 31 28 {0 0 0} 0 190 31 29 {0 0 0} 0 191 31 30 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end