# add the following print rough 0 dlpoly 1 pov 1 SPACE full R-3C(H) 167 1 latt 0. 160. 0. 0. 0. 160. 160. 0. 0. # add crystal followed by a number indicating number of crystals crystal 6 surflat 0.0000000000 72.2836225317 0.0000000000 0.0000000000 0.0000000000 72.2836225317 reg1 block1 O CORE -1.0493934271 -1.0493934271 -1.0493934271 1 O SHEL -1.0493934271 -1.0493934271 -1.0493934271 2 Mg CORE 1.0500000000 -1.0493934271 -1.0493934271 3 Mg CORE -1.0493934271 -1.0493934271 1.0500000000 4 Mg CORE -1.0493934271 1.0500000000 -1.0493934271 5 O CORE 1.0500000000 -1.0493934271 1.0500000000 6 O SHEL 1.0500000000 -1.0493934271 1.0500000000 7 O CORE 1.0500000000 1.0500000000 -1.0493934271 8 O SHEL 1.0500000000 1.0500000000 -1.0493934271 9 O CORE -1.0493934271 1.0500000000 1.0500000000 10 O SHEL -1.0493934271 1.0500000000 1.0500000000 11 Mg CORE 1.0500000000 1.0500000000 1.0500000000 12 Mg CORE -1.0493934271 -3.1487868542 -1.0493934271 13 Mg CORE -1.0493934271 -1.0493934271 -3.1487868542 14 Mg CORE -3.1487868542 -1.0493934271 -1.0493934271 15 O CORE -3.1487868542 -3.1487868542 -1.0493934271 16 O SHEL -3.1487868542 -3.1487868542 -1.0493934271 17 O CORE -3.1487868542 -1.0493934271 -3.1487868542 18 O SHEL -3.1487868542 -1.0493934271 -3.1487868542 19 O CORE -1.0493934271 -3.1487868542 -3.1487868542 20 O SHEL -1.0493934271 -3.1487868542 -3.1487868542 21 O CORE -1.0493934271 -3.1487868542 1.0500000000 22 O SHEL -1.0493934271 -3.1487868542 1.0500000000 23 O CORE -1.0493934271 1.0500000000 -3.1487868542 24 O SHEL -1.0493934271 1.0500000000 -3.1487868542 25 O CORE -3.1487868542 1.0500000000 -1.0493934271 26 O SHEL -3.1487868542 1.0500000000 -1.0493934271 27 O CORE 1.0500000000 -3.1487868542 -1.0493934271 28 O SHEL 1.0500000000 -3.1487868542 -1.0493934271 29 O CORE -3.1487868542 -1.0493934271 1.0500000000 30 O SHEL -3.1487868542 -1.0493934271 1.0500000000 31 O CORE 1.0500000000 -1.0493934271 -3.1487868542 32 O SHEL 1.0500000000 -1.0493934271 -3.1487868542 33 Mg CORE -3.1487868542 -3.1487868542 -3.1487868542 34 Mg CORE -3.1487868542 -3.1487868542 1.0500000000 35 Mg CORE -3.1487868542 1.0500000000 -3.1487868542 36 Mg CORE 1.0500000000 -3.1487868542 -3.1487868542 37 Mg CORE -3.1487868542 1.0500000000 1.0500000000 38 Mg CORE 1.0500000000 -3.1487868542 1.0500000000 39 Mg CORE 1.0500000000 1.0500000000 -3.1487868542 40 O CORE -1.0493934271 3.1493934271 -1.0493934271 41 O SHEL -1.0493934271 3.1493934271 -1.0493934271 42 O CORE 3.1493934271 -1.0493934271 -1.0493934271 43 O SHEL 3.1493934271 -1.0493934271 -1.0493934271 44 O CORE -1.0493934271 -1.0493934271 3.1493934271 45 O SHEL -1.0493934271 -1.0493934271 3.1493934271 46 Mg CORE -1.0493934271 3.1493934271 -3.1487868542 47 Mg CORE -3.1487868542 -1.0493934271 3.1493934271 48 Mg CORE -3.1487868542 3.1493934271 -1.0493934271 49 Mg CORE -1.0493934271 -3.1487868542 3.1493934271 50 Mg CORE 3.1493934271 -1.0493934271 -3.1487868542 51 Mg CORE 3.1493934271 -3.1487868542 -1.0493934271 52 Mg CORE 3.1493934271 -1.0493934271 1.0500000000 53 Mg CORE 3.1493934271 1.0500000000 -1.0493934271 54 Mg CORE 1.0500000000 -1.0493934271 3.1493934271 55 Mg CORE 1.0500000000 3.1493934271 -1.0493934271 56 Mg CORE -1.0493934271 3.1493934271 1.0500000000 57 Mg CORE -1.0493934271 1.0500000000 3.1493934271 58 O CORE -3.1487868542 -3.1487868542 3.1493934271 59 O SHEL -3.1487868542 -3.1487868542 3.1493934271 60 O CORE -3.1487868542 3.1493934271 -3.1487868542 61 O SHEL -3.1487868542 3.1493934271 -3.1487868542 62 O CORE 3.1493934271 -3.1487868542 -3.1487868542 63 O SHEL 3.1493934271 -3.1487868542 -3.1487868542 64 O CORE 1.0500000000 3.1493934271 -3.1487868542 65 O SHEL 1.0500000000 3.1493934271 -3.1487868542 66 O CORE 3.1493934271 -3.1487868542 1.0500000000 67 O SHEL 3.1493934271 -3.1487868542 1.0500000000 68 O CORE -3.1487868542 1.0500000000 3.1493934271 69 O SHEL -3.1487868542 1.0500000000 3.1493934271 70 O CORE -3.1487868542 3.1493934271 1.0500000000 71 O SHEL -3.1487868542 3.1493934271 1.0500000000 72 O CORE 1.0500000000 -3.1487868542 3.1493934271 73 O SHEL 1.0500000000 -3.1487868542 3.1493934271 74 O CORE 3.1493934271 1.0500000000 -3.1487868542 75 O SHEL 3.1493934271 1.0500000000 -3.1487868542 76 O CORE 1.0500000000 1.0500000000 3.1493934271 77 O SHEL 1.0500000000 1.0500000000 3.1493934271 78 O CORE 3.1493934271 1.0500000000 1.0500000000 79 O SHEL 3.1493934271 1.0500000000 1.0500000000 80 O CORE 1.0500000000 3.1493934271 1.0500000000 81 O SHEL 1.0500000000 3.1493934271 1.0500000000 82 O CORE 3.1493934271 -1.0493934271 3.1493934271 83 O SHEL 3.1493934271 -1.0493934271 3.1493934271 84 O CORE 3.1493934271 3.1493934271 -1.0493934271 85 O SHEL 3.1493934271 3.1493934271 -1.0493934271 86 O CORE -1.0493934271 3.1493934271 3.1493934271 87 O SHEL -1.0493934271 3.1493934271 3.1493934271 88 Mg CORE -3.1487868542 3.1493934271 3.1493934271 89 Mg CORE 3.1493934271 3.1493934271 -3.1487868542 90 Mg CORE 3.1493934271 -3.1487868542 3.1493934271 91 Mg CORE 1.0500000000 3.1493934271 3.1493934271 92 Mg CORE 3.1493934271 1.0500000000 3.1493934271 93 Mg CORE 3.1493934271 3.1493934271 1.0500000000 94 O CORE 3.1493934271 3.1493934271 3.1493934271 95 O SHEL 3.1493934271 3.1493934271 3.1493934271 96 O CORE -1.0493934271 -5.2481802813 -1.0493934271 97 O SHEL -1.0493934271 -5.2481802813 -1.0493934271 98 O CORE -1.0493934271 -1.0493934271 -5.2481802813 99 O SHEL -1.0493934271 -1.0493934271 -5.2481802813 100 O CORE -5.2481802813 -1.0493934271 -1.0493934271 101 O SHEL -5.2481802813 -1.0493934271 -1.0493934271 102 Mg CORE -5.2481802813 -1.0493934271 -3.1487868542 103 Mg CORE -1.0493934271 -5.2481802813 -3.1487868542 104 Mg CORE -5.2481802813 -3.1487868542 -1.0493934271 105 Mg CORE -1.0493934271 -3.1487868542 -5.2481802813 106 Mg CORE -3.1487868542 -5.2481802813 -1.0493934271 107 Mg CORE -3.1487868542 -1.0493934271 -5.2481802813 108 Mg CORE -5.2481802813 1.0500000000 -1.0493934271 109 Mg CORE -1.0493934271 1.0500000000 -5.2481802813 110 Mg CORE 1.0500000000 -5.2481802813 -1.0493934271 111 Mg CORE 1.0500000000 -1.0493934271 -5.2481802813 112 Mg CORE -1.0493934271 -5.2481802813 1.0500000000 113 Mg CORE -5.2481802813 -1.0493934271 1.0500000000 114 O CORE -3.1487868542 -3.1487868542 -5.2481802813 115 O SHEL -3.1487868542 -3.1487868542 -5.2481802813 116 O CORE -3.1487868542 -5.2481802813 -3.1487868542 117 O SHEL -3.1487868542 -5.2481802813 -3.1487868542 118 O CORE -5.2481802813 -3.1487868542 -3.1487868542 119 O SHEL -5.2481802813 -3.1487868542 -3.1487868542 120 O CORE 1.0500000000 -5.2481802813 -3.1487868542 121 O SHEL 1.0500000000 -5.2481802813 -3.1487868542 122 O CORE -3.1487868542 -5.2481802813 1.0500000000 123 O SHEL -3.1487868542 -5.2481802813 1.0500000000 124 O CORE -5.2481802813 -3.1487868542 1.0500000000 125 O SHEL -5.2481802813 -3.1487868542 1.0500000000 126 O CORE -3.1487868542 1.0500000000 -5.2481802813 127 O SHEL -3.1487868542 1.0500000000 -5.2481802813 128 O CORE 1.0500000000 -3.1487868542 -5.2481802813 129 O SHEL 1.0500000000 -3.1487868542 -5.2481802813 130 O CORE -5.2481802813 1.0500000000 -3.1487868542 131 O SHEL -5.2481802813 1.0500000000 -3.1487868542 132 O CORE -5.2481802813 1.0500000000 1.0500000000 133 O SHEL -5.2481802813 1.0500000000 1.0500000000 134 O CORE 1.0500000000 -5.2481802813 1.0500000000 135 O SHEL 1.0500000000 -5.2481802813 1.0500000000 136 O CORE 1.0500000000 1.0500000000 -5.2481802813 137 O SHEL 1.0500000000 1.0500000000 -5.2481802813 138 O CORE -5.2481802813 -5.2481802813 -1.0493934271 139 O SHEL -5.2481802813 -5.2481802813 -1.0493934271 140 O CORE -1.0493934271 -5.2481802813 -5.2481802813 141 O SHEL -1.0493934271 -5.2481802813 -5.2481802813 142 O CORE -5.2481802813 -1.0493934271 -5.2481802813 143 O SHEL -5.2481802813 -1.0493934271 -5.2481802813 144 O CORE -5.2481802813 3.1493934271 -1.0493934271 145 O SHEL -5.2481802813 3.1493934271 -1.0493934271 146 O CORE 3.1493934271 -5.2481802813 -1.0493934271 147 O SHEL 3.1493934271 -5.2481802813 -1.0493934271 148 O CORE 3.1493934271 -1.0493934271 -5.2481802813 149 O SHEL 3.1493934271 -1.0493934271 -5.2481802813 150 O CORE -1.0493934271 -5.2481802813 3.1493934271 151 O SHEL -1.0493934271 -5.2481802813 3.1493934271 152 O CORE -1.0493934271 3.1493934271 -5.2481802813 153 O SHEL -1.0493934271 3.1493934271 -5.2481802813 154 O CORE -5.2481802813 -1.0493934271 3.1493934271 155 O SHEL -5.2481802813 -1.0493934271 3.1493934271 156 Mg CORE -5.2481802813 -3.1487868542 -5.2481802813 157 Mg CORE -3.1487868542 -5.2481802813 -5.2481802813 158 Mg CORE -5.2481802813 -5.2481802813 -3.1487868542 159 Mg CORE -5.2481802813 1.0500000000 -5.2481802813 160 Mg CORE 1.0500000000 -5.2481802813 -5.2481802813 161 Mg CORE -5.2481802813 -5.2481802813 1.0500000000 162 Mg CORE -3.1487868542 -5.2481802813 3.1493934271 163 Mg CORE 3.1493934271 -5.2481802813 -3.1487868542 164 Mg CORE 3.1493934271 -3.1487868542 -5.2481802813 165 Mg CORE -5.2481802813 -3.1487868542 3.1493934271 166 Mg CORE -3.1487868542 3.1493934271 -5.2481802813 167 Mg CORE -5.2481802813 3.1493934271 -3.1487868542 168 Mg CORE 3.1493934271 -5.2481802813 1.0500000000 169 Mg CORE 1.0500000000 -5.2481802813 3.1493934271 170 Mg CORE -5.2481802813 3.1493934271 1.0500000000 171 Mg CORE -5.2481802813 1.0500000000 3.1493934271 172 Mg CORE 3.1493934271 1.0500000000 -5.2481802813 173 Mg CORE 1.0500000000 3.1493934271 -5.2481802813 174 O CORE -5.2481802813 -5.2481802813 -5.2481802813 175 O SHEL -5.2481802813 -5.2481802813 -5.2481802813 176 O CORE 3.1493934271 -5.2481802813 -5.2481802813 177 O SHEL 3.1493934271 -5.2481802813 -5.2481802813 178 O CORE -5.2481802813 -5.2481802813 3.1493934271 179 O SHEL -5.2481802813 -5.2481802813 3.1493934271 180 O CORE -5.2481802813 3.1493934271 -5.2481802813 181 O SHEL -5.2481802813 3.1493934271 -5.2481802813 182 O CORE -5.2481802813 3.1493934271 3.1493934271 183 O SHEL -5.2481802813 3.1493934271 3.1493934271 184 O CORE 3.1493934271 3.1493934271 -5.2481802813 185 O SHEL 3.1493934271 3.1493934271 -5.2481802813 186 O CORE 3.1493934271 -5.2481802813 3.1493934271 187 O SHEL 3.1493934271 -5.2481802813 3.1493934271 188 Mg CORE -1.0493934271 -1.0493934271 5.2487868542 189 Mg CORE -1.0493934271 5.2487868542 -1.0493934271 190 Mg CORE 5.2487868542 -1.0493934271 -1.0493934271 191 O CORE -3.1487868542 -1.0493934271 5.2487868542 192 O SHEL -3.1487868542 -1.0493934271 5.2487868542 193 O CORE 5.2487868542 -3.1487868542 -1.0493934271 194 O SHEL 5.2487868542 -3.1487868542 -1.0493934271 195 O CORE -1.0493934271 -3.1487868542 5.2487868542 196 O SHEL -1.0493934271 -3.1487868542 5.2487868542 197 O CORE -3.1487868542 5.2487868542 -1.0493934271 198 O SHEL -3.1487868542 5.2487868542 -1.0493934271 199 O CORE -1.0493934271 5.2487868542 -3.1487868542 200 O SHEL -1.0493934271 5.2487868542 -3.1487868542 201 O CORE 5.2487868542 -1.0493934271 -3.1487868542 202 O SHEL 5.2487868542 -1.0493934271 -3.1487868542 203 O CORE 1.0500000000 -1.0493934271 5.2487868542 204 O SHEL 1.0500000000 -1.0493934271 5.2487868542 205 O CORE -1.0493934271 1.0500000000 5.2487868542 206 O SHEL -1.0493934271 1.0500000000 5.2487868542 207 O CORE 5.2487868542 -1.0493934271 1.0500000000 208 O SHEL 5.2487868542 -1.0493934271 1.0500000000 209 O CORE 1.0500000000 5.2487868542 -1.0493934271 210 O SHEL 1.0500000000 5.2487868542 -1.0493934271 211 O CORE -1.0493934271 5.2487868542 1.0500000000 212 O SHEL -1.0493934271 5.2487868542 1.0500000000 213 O CORE 5.2487868542 1.0500000000 -1.0493934271 214 O SHEL 5.2487868542 1.0500000000 -1.0493934271 215 Mg CORE -3.1487868542 -3.1487868542 5.2487868542 216 Mg CORE -3.1487868542 5.2487868542 -3.1487868542 217 Mg CORE 5.2487868542 -3.1487868542 -3.1487868542 218 Mg CORE 1.0500000000 -3.1487868542 5.2487868542 219 Mg CORE 5.2487868542 -3.1487868542 1.0500000000 220 Mg CORE 5.2487868542 1.0500000000 -3.1487868542 221 Mg CORE -3.1487868542 1.0500000000 5.2487868542 222 Mg CORE -3.1487868542 5.2487868542 1.0500000000 223 Mg CORE 1.0500000000 5.2487868542 -3.1487868542 224 Mg CORE 1.0500000000 5.2487868542 1.0500000000 225 Mg CORE 1.0500000000 1.0500000000 5.2487868542 226 Mg CORE 5.2487868542 1.0500000000 1.0500000000 227 Mg CORE -5.2481802813 5.2487868542 -1.0493934271 228 Mg CORE -1.0493934271 5.2487868542 -5.2481802813 229 Mg CORE -1.0493934271 -5.2481802813 5.2487868542 230 Mg CORE 5.2487868542 -5.2481802813 -1.0493934271 231 Mg CORE 5.2487868542 -1.0493934271 -5.2481802813 232 Mg CORE -5.2481802813 -1.0493934271 5.2487868542 233 Mg CORE -1.0493934271 3.1493934271 5.2487868542 234 Mg CORE -1.0493934271 5.2487868542 3.1493934271 235 Mg CORE 3.1493934271 5.2487868542 -1.0493934271 236 Mg CORE 3.1493934271 -1.0493934271 5.2487868542 237 Mg CORE 5.2487868542 -1.0493934271 3.1493934271 238 Mg CORE 5.2487868542 3.1493934271 -1.0493934271 239 O CORE 5.2487868542 -5.2481802813 -3.1487868542 240 O SHEL 5.2487868542 -5.2481802813 -3.1487868542 241 O CORE -5.2481802813 -3.1487868542 5.2487868542 242 O SHEL -5.2481802813 -3.1487868542 5.2487868542 243 O CORE -3.1487868542 -5.2481802813 5.2487868542 244 O SHEL -3.1487868542 -5.2481802813 5.2487868542 245 O CORE 5.2487868542 -3.1487868542 -5.2481802813 246 O SHEL 5.2487868542 -3.1487868542 -5.2481802813 247 O CORE -3.1487868542 5.2487868542 -5.2481802813 248 O SHEL -3.1487868542 5.2487868542 -5.2481802813 249 O CORE -5.2481802813 5.2487868542 -3.1487868542 250 O SHEL -5.2481802813 5.2487868542 -3.1487868542 251 O CORE 1.0500000000 5.2487868542 -5.2481802813 252 O SHEL 1.0500000000 5.2487868542 -5.2481802813 253 O CORE -5.2481802813 1.0500000000 5.2487868542 254 O SHEL -5.2481802813 1.0500000000 5.2487868542 255 O CORE 5.2487868542 1.0500000000 -5.2481802813 256 O SHEL 5.2487868542 1.0500000000 -5.2481802813 257 O CORE 1.0500000000 -5.2481802813 5.2487868542 258 O SHEL 1.0500000000 -5.2481802813 5.2487868542 259 O CORE -5.2481802813 5.2487868542 1.0500000000 260 O SHEL -5.2481802813 5.2487868542 1.0500000000 261 O CORE 5.2487868542 -5.2481802813 1.0500000000 262 O SHEL 5.2487868542 -5.2481802813 1.0500000000 263 O CORE -3.1487868542 5.2487868542 3.1493934271 264 O SHEL -3.1487868542 5.2487868542 3.1493934271 265 O CORE 5.2487868542 -3.1487868542 3.1493934271 266 O SHEL 5.2487868542 -3.1487868542 3.1493934271 267 O CORE -3.1487868542 3.1493934271 5.2487868542 268 O SHEL -3.1487868542 3.1493934271 5.2487868542 269 O CORE 3.1493934271 -3.1487868542 5.2487868542 270 O SHEL 3.1493934271 -3.1487868542 5.2487868542 271 O CORE 5.2487868542 3.1493934271 -3.1487868542 272 O SHEL 5.2487868542 3.1493934271 -3.1487868542 273 O CORE 3.1493934271 5.2487868542 -3.1487868542 274 O SHEL 3.1493934271 5.2487868542 -3.1487868542 275 O CORE 3.1493934271 5.2487868542 1.0500000000 276 O SHEL 3.1493934271 5.2487868542 1.0500000000 277 O CORE 5.2487868542 1.0500000000 3.1493934271 278 O SHEL 5.2487868542 1.0500000000 3.1493934271 279 O CORE 3.1493934271 1.0500000000 5.2487868542 280 O SHEL 3.1493934271 1.0500000000 5.2487868542 281 O CORE 1.0500000000 3.1493934271 5.2487868542 282 O SHEL 1.0500000000 3.1493934271 5.2487868542 283 O CORE 1.0500000000 5.2487868542 3.1493934271 284 O SHEL 1.0500000000 5.2487868542 3.1493934271 285 O CORE 5.2487868542 3.1493934271 1.0500000000 286 O SHEL 5.2487868542 3.1493934271 1.0500000000 287 Mg CORE 5.2487868542 -5.2481802813 -5.2481802813 288 Mg CORE -5.2481802813 5.2487868542 -5.2481802813 289 Mg CORE -5.2481802813 -5.2481802813 5.2487868542 290 Mg CORE 5.2487868542 -5.2481802813 3.1493934271 291 Mg CORE -5.2481802813 3.1493934271 5.2487868542 292 Mg CORE -5.2481802813 5.2487868542 3.1493934271 293 Mg CORE 3.1493934271 5.2487868542 -5.2481802813 294 Mg CORE 5.2487868542 3.1493934271 -5.2481802813 295 Mg CORE 3.1493934271 -5.2481802813 5.2487868542 296 Mg CORE 3.1493934271 3.1493934271 5.2487868542 297 Mg CORE 3.1493934271 5.2487868542 3.1493934271 298 Mg CORE 5.2487868542 3.1493934271 3.1493934271 299 O CORE 5.2487868542 5.2487868542 -1.0493934271 300 O SHEL 5.2487868542 5.2487868542 -1.0493934271 301 O CORE 5.2487868542 -1.0493934271 5.2487868542 302 O SHEL 5.2487868542 -1.0493934271 5.2487868542 303 O CORE -1.0493934271 5.2487868542 5.2487868542 304 O SHEL -1.0493934271 5.2487868542 5.2487868542 305 Mg CORE -3.1487868542 5.2487868542 5.2487868542 306 Mg CORE 5.2487868542 -3.1487868542 5.2487868542 307 Mg CORE 5.2487868542 5.2487868542 -3.1487868542 308 Mg CORE 5.2487868542 1.0500000000 5.2487868542 309 Mg CORE 1.0500000000 5.2487868542 5.2487868542 310 Mg CORE 5.2487868542 5.2487868542 1.0500000000 311 O CORE -5.2481802813 5.2487868542 5.2487868542 312 O SHEL -5.2481802813 5.2487868542 5.2487868542 313 O CORE 5.2487868542 5.2487868542 -5.2481802813 314 O SHEL 5.2487868542 5.2487868542 -5.2481802813 315 O CORE 5.2487868542 -5.2481802813 5.2487868542 316 O SHEL 5.2487868542 -5.2481802813 5.2487868542 317 O CORE 5.2487868542 3.1493934271 5.2487868542 318 O SHEL 5.2487868542 3.1493934271 5.2487868542 319 O CORE 3.1493934271 5.2487868542 5.2487868542 320 O SHEL 3.1493934271 5.2487868542 5.2487868542 321 O CORE 5.2487868542 5.2487868542 3.1493934271 322 O SHEL 5.2487868542 5.2487868542 3.1493934271 323 Mg CORE 5.2487868542 5.2487868542 5.2487868542 324 Mg CORE -1.0493934271 -1.0493934271 -7.3475737084 325 Mg CORE -1.0493934271 -7.3475737084 -1.0493934271 326 Mg CORE -7.3475737084 -1.0493934271 -1.0493934271 327 O CORE -7.3475737084 -3.1487868542 -1.0493934271 328 O SHEL -7.3475737084 -3.1487868542 -1.0493934271 329 O CORE -3.1487868542 -7.3475737084 -1.0493934271 330 O SHEL -3.1487868542 -7.3475737084 -1.0493934271 331 O CORE -1.0493934271 -3.1487868542 -7.3475737084 332 O SHEL -1.0493934271 -3.1487868542 -7.3475737084 333 O CORE -3.1487868542 -1.0493934271 -7.3475737084 334 O SHEL -3.1487868542 -1.0493934271 -7.3475737084 335 O CORE -1.0493934271 -7.3475737084 -3.1487868542 336 O SHEL -1.0493934271 -7.3475737084 -3.1487868542 337 O CORE -7.3475737084 -1.0493934271 -3.1487868542 338 O SHEL -7.3475737084 -1.0493934271 -3.1487868542 339 O CORE 1.0500000000 -7.3475737084 -1.0493934271 340 O SHEL 1.0500000000 -7.3475737084 -1.0493934271 341 O CORE -1.0493934271 1.0500000000 -7.3475737084 342 O SHEL -1.0493934271 1.0500000000 -7.3475737084 343 O CORE 1.0500000000 -1.0493934271 -7.3475737084 344 O SHEL 1.0500000000 -1.0493934271 -7.3475737084 345 O CORE -7.3475737084 -1.0493934271 1.0500000000 346 O SHEL -7.3475737084 -1.0493934271 1.0500000000 347 O CORE -1.0493934271 -7.3475737084 1.0500000000 348 O SHEL -1.0493934271 -7.3475737084 1.0500000000 349 O CORE -7.3475737084 1.0500000000 -1.0493934271 350 O SHEL -7.3475737084 1.0500000000 -1.0493934271 351 Mg CORE -7.3475737084 -3.1487868542 -3.1487868542 352 Mg CORE -3.1487868542 -7.3475737084 -3.1487868542 353 Mg CORE -3.1487868542 -3.1487868542 -7.3475737084 354 Mg CORE -7.3475737084 1.0500000000 -3.1487868542 355 Mg CORE -3.1487868542 1.0500000000 -7.3475737084 356 Mg CORE -7.3475737084 -3.1487868542 1.0500000000 357 Mg CORE -3.1487868542 -7.3475737084 1.0500000000 358 Mg CORE 1.0500000000 -7.3475737084 -3.1487868542 359 Mg CORE 1.0500000000 -3.1487868542 -7.3475737084 360 Mg CORE -7.3475737084 1.0500000000 1.0500000000 361 Mg CORE 1.0500000000 -7.3475737084 1.0500000000 362 Mg CORE 1.0500000000 1.0500000000 -7.3475737084 363 Mg CORE -7.3475737084 -5.2481802813 -1.0493934271 364 Mg CORE -7.3475737084 -1.0493934271 -5.2481802813 365 Mg CORE -1.0493934271 -7.3475737084 -5.2481802813 366 Mg CORE -1.0493934271 -5.2481802813 -7.3475737084 367 Mg CORE -5.2481802813 -1.0493934271 -7.3475737084 368 Mg CORE -5.2481802813 -7.3475737084 -1.0493934271 369 Mg CORE 3.1493934271 -7.3475737084 -1.0493934271 370 Mg CORE -7.3475737084 -1.0493934271 3.1493934271 371 Mg CORE -7.3475737084 3.1493934271 -1.0493934271 372 Mg CORE -1.0493934271 3.1493934271 -7.3475737084 373 Mg CORE 3.1493934271 -1.0493934271 -7.3475737084 374 Mg CORE -1.0493934271 -7.3475737084 3.1493934271 375 O CORE -7.3475737084 -5.2481802813 -3.1487868542 376 O SHEL -7.3475737084 -5.2481802813 -3.1487868542 377 O CORE -5.2481802813 -3.1487868542 -7.3475737084 378 O SHEL -5.2481802813 -3.1487868542 -7.3475737084 379 O CORE -7.3475737084 -3.1487868542 -5.2481802813 380 O SHEL -7.3475737084 -3.1487868542 -5.2481802813 381 O CORE -3.1487868542 -5.2481802813 -7.3475737084 382 O SHEL -3.1487868542 -5.2481802813 -7.3475737084 383 O CORE -5.2481802813 -7.3475737084 -3.1487868542 384 O SHEL -5.2481802813 -7.3475737084 -3.1487868542 385 O CORE -3.1487868542 -7.3475737084 -5.2481802813 386 O SHEL -3.1487868542 -7.3475737084 -5.2481802813 387 O CORE 1.0500000000 -5.2481802813 -7.3475737084 388 O SHEL 1.0500000000 -5.2481802813 -7.3475737084 389 O CORE -7.3475737084 1.0500000000 -5.2481802813 390 O SHEL -7.3475737084 1.0500000000 -5.2481802813 391 O CORE -5.2481802813 -7.3475737084 1.0500000000 392 O SHEL -5.2481802813 -7.3475737084 1.0500000000 393 O CORE -7.3475737084 -5.2481802813 1.0500000000 394 O SHEL -7.3475737084 -5.2481802813 1.0500000000 395 O CORE 1.0500000000 -7.3475737084 -5.2481802813 396 O SHEL 1.0500000000 -7.3475737084 -5.2481802813 397 O CORE -5.2481802813 1.0500000000 -7.3475737084 398 O SHEL -5.2481802813 1.0500000000 -7.3475737084 399 O CORE -3.1487868542 3.1493934271 -7.3475737084 400 O SHEL -3.1487868542 3.1493934271 -7.3475737084 401 O CORE 3.1493934271 -3.1487868542 -7.3475737084 402 O SHEL 3.1493934271 -3.1487868542 -7.3475737084 403 O CORE -7.3475737084 3.1493934271 -3.1487868542 404 O SHEL -7.3475737084 3.1493934271 -3.1487868542 405 O CORE 3.1493934271 -7.3475737084 -3.1487868542 406 O SHEL 3.1493934271 -7.3475737084 -3.1487868542 407 O CORE -3.1487868542 -7.3475737084 3.1493934271 408 O SHEL -3.1487868542 -7.3475737084 3.1493934271 409 O CORE -7.3475737084 -3.1487868542 3.1493934271 410 O SHEL -7.3475737084 -3.1487868542 3.1493934271 411 O CORE 3.1493934271 -7.3475737084 1.0500000000 412 O SHEL 3.1493934271 -7.3475737084 1.0500000000 413 O CORE 3.1493934271 1.0500000000 -7.3475737084 414 O SHEL 3.1493934271 1.0500000000 -7.3475737084 415 O CORE 1.0500000000 -7.3475737084 3.1493934271 416 O SHEL 1.0500000000 -7.3475737084 3.1493934271 417 O CORE -7.3475737084 3.1493934271 1.0500000000 418 O SHEL -7.3475737084 3.1493934271 1.0500000000 419 O CORE -7.3475737084 1.0500000000 3.1493934271 420 O SHEL -7.3475737084 1.0500000000 3.1493934271 421 O CORE 1.0500000000 3.1493934271 -7.3475737084 422 O SHEL 1.0500000000 3.1493934271 -7.3475737084 423 Mg CORE -7.3475737084 -5.2481802813 -5.2481802813 424 Mg CORE -5.2481802813 -5.2481802813 -7.3475737084 425 Mg CORE -5.2481802813 -7.3475737084 -5.2481802813 426 Mg CORE -5.2481802813 -7.3475737084 3.1493934271 427 Mg CORE -7.3475737084 3.1493934271 -5.2481802813 428 Mg CORE 3.1493934271 -7.3475737084 -5.2481802813 429 Mg CORE -7.3475737084 -5.2481802813 3.1493934271 430 Mg CORE -5.2481802813 3.1493934271 -7.3475737084 431 Mg CORE 3.1493934271 -5.2481802813 -7.3475737084 432 Mg CORE 3.1493934271 -7.3475737084 3.1493934271 433 Mg CORE 3.1493934271 3.1493934271 -7.3475737084 434 Mg CORE -7.3475737084 3.1493934271 3.1493934271 435 O CORE -1.0493934271 -7.3475737084 -7.3475737084 436 O SHEL -1.0493934271 -7.3475737084 -7.3475737084 437 O CORE -7.3475737084 -7.3475737084 -1.0493934271 438 O SHEL -7.3475737084 -7.3475737084 -1.0493934271 439 O CORE -7.3475737084 -1.0493934271 -7.3475737084 440 O SHEL -7.3475737084 -1.0493934271 -7.3475737084 441 O CORE -7.3475737084 5.2487868542 -1.0493934271 442 O SHEL -7.3475737084 5.2487868542 -1.0493934271 443 O CORE 5.2487868542 -1.0493934271 -7.3475737084 444 O SHEL 5.2487868542 -1.0493934271 -7.3475737084 445 O CORE -7.3475737084 -1.0493934271 5.2487868542 446 O SHEL -7.3475737084 -1.0493934271 5.2487868542 447 O CORE -1.0493934271 -7.3475737084 5.2487868542 448 O SHEL -1.0493934271 -7.3475737084 5.2487868542 449 O CORE -1.0493934271 5.2487868542 -7.3475737084 450 O SHEL -1.0493934271 5.2487868542 -7.3475737084 451 O CORE 5.2487868542 -7.3475737084 -1.0493934271 452 O SHEL 5.2487868542 -7.3475737084 -1.0493934271 453 Mg CORE -3.1487868542 -7.3475737084 -7.3475737084 454 Mg CORE -7.3475737084 -7.3475737084 -3.1487868542 455 Mg CORE -7.3475737084 -3.1487868542 -7.3475737084 456 Mg CORE -7.3475737084 1.0500000000 -7.3475737084 457 Mg CORE 1.0500000000 -7.3475737084 -7.3475737084 458 Mg CORE -7.3475737084 -7.3475737084 1.0500000000 459 Mg CORE -3.1487868542 -7.3475737084 5.2487868542 460 Mg CORE 5.2487868542 -7.3475737084 -3.1487868542 461 Mg CORE 5.2487868542 -3.1487868542 -7.3475737084 462 Mg CORE -7.3475737084 5.2487868542 -3.1487868542 463 Mg CORE -7.3475737084 -3.1487868542 5.2487868542 464 Mg CORE -3.1487868542 5.2487868542 -7.3475737084 465 Mg CORE 5.2487868542 -7.3475737084 1.0500000000 466 Mg CORE 1.0500000000 -7.3475737084 5.2487868542 467 Mg CORE -7.3475737084 5.2487868542 1.0500000000 468 Mg CORE -7.3475737084 1.0500000000 5.2487868542 469 Mg CORE 1.0500000000 5.2487868542 -7.3475737084 470 Mg CORE 5.2487868542 1.0500000000 -7.3475737084 471 O CORE -5.2481802813 -7.3475737084 -7.3475737084 472 O SHEL -5.2481802813 -7.3475737084 -7.3475737084 473 O CORE -7.3475737084 -7.3475737084 -5.2481802813 474 O SHEL -7.3475737084 -7.3475737084 -5.2481802813 475 O CORE -7.3475737084 -5.2481802813 -7.3475737084 476 O SHEL -7.3475737084 -5.2481802813 -7.3475737084 477 O CORE -7.3475737084 3.1493934271 -7.3475737084 478 O SHEL -7.3475737084 3.1493934271 -7.3475737084 479 O CORE -7.3475737084 -7.3475737084 3.1493934271 480 O SHEL -7.3475737084 -7.3475737084 3.1493934271 481 O CORE 3.1493934271 -7.3475737084 -7.3475737084 482 O SHEL 3.1493934271 -7.3475737084 -7.3475737084 483 O CORE 5.2487868542 -5.2481802813 -7.3475737084 484 O SHEL 5.2487868542 -5.2481802813 -7.3475737084 485 O CORE 5.2487868542 -7.3475737084 -5.2481802813 486 O SHEL 5.2487868542 -7.3475737084 -5.2481802813 487 O CORE -5.2481802813 -7.3475737084 5.2487868542 488 O SHEL -5.2481802813 -7.3475737084 5.2487868542 489 O CORE -7.3475737084 5.2487868542 -5.2481802813 490 O SHEL -7.3475737084 5.2487868542 -5.2481802813 491 O CORE -5.2481802813 5.2487868542 -7.3475737084 492 O SHEL -5.2481802813 5.2487868542 -7.3475737084 493 O CORE -7.3475737084 -5.2481802813 5.2487868542 494 O SHEL -7.3475737084 -5.2481802813 5.2487868542 495 ends Potential SPEC MG CORE 2.00 24.305 O CORE 0.84819 15.99 O SHEL -2.84819 0.0 ENDS BUCK MG CORE O SHEL 1428.50 0.29453 0.00 20.0 ENDS BUCK O SHEL O SHEL 22764.0 0.149 27.88 20.0 ENDS HARM O CORE O SHEL 74.92038 ENDS nano # then: polycut 0.5 coord o core o shel 0.7 start #poly #start # in this case stop (BECAUSE GENERATING A DLPOLY FILE) stop start minimise conj 0 bfgs 20 newt 600 maxu 20 nokill start stop