# Position data for TATB, C6H6N6O6, 16 molecules 384 atoms 4 atom types 0.0 0.136240000000E+02 xlo xhi 0.0 0.171149153805E+02 ylo yhi 0.0 0.151826391451E+02 zlo zhi -0.575315630927E+01 -6.325466 7.4257288 xy xz yz Masses 1 12.0000 2 1.0080 3 15.9990 4 14.0000 Atoms 1 1 0 -1.54861 11.25031 5.49299 2 1 0 -1.07764 10.65860 4.23736 3 1 0 -1.00861 11.47314 3.03061 4 1 0 -1.46778 12.85997 3.04000 5 1 0 -2.01189 13.43735 4.28107 6 1 0 -2.02233 12.63421 5.51085 7 2 0 -0.73103 8.77550 5.26339 8 2 0 -0.19413 8.98399 3.21664 9 2 0 -0.98832 13.09964 0.98046 10 2 0 -1.85010 14.78207 2.00945 11 2 0 -2.92995 14.29644 6.58777 12 2 0 -2.59566 12.42307 7.59092 13 4 0 -1.49808 10.48244 6.73385 14 4 0 -0.69448 9.36219 4.20529 15 4 0 -0.51800 10.87564 1.77786 16 4 0 -1.41310 13.60495 1.92669 17 4 0 -2.54205 14.78207 4.28105 18 4 0 -2.48495 13.16402 6.65589 19 3 0 -1.91867 11.02530 7.85252 20 3 0 -1.06280 9.24479 6.72301 21 3 0 -0.12257 9.63028 1.76565 22 3 0 -0.48743 11.60954 0.69872 23 3 0 -2.53256 15.51411 3.17907 24 3 0 -3.02427 15.29626 5.39167 25 1 0 -0.08296 17.35525 4.93569 26 1 0 5.19923 0.83205 6.19132 27 1 0 5.13019 0.01751 7.39807 28 1 0 -0.16379 15.74559 7.38868 29 1 0 0.38033 15.16821 6.14761 30 1 0 0.39076 15.97134 4.91783 31 2 0 4.85261 2.71515 5.16529 32 2 0 4.31571 2.50664 7.21204 33 2 0 5.10990 -1.60900 9.44822 34 2 0 0.21854 13.82349 8.41923 35 2 0 1.29838 14.30912 3.84092 36 2 0 0.96410 16.18249 2.83776 37 4 0 -0.13348 18.12312 3.69483 38 4 0 4.81607 2.12845 6.22339 39 4 0 4.63959 0.61500 8.65082 40 4 0 -0.21847 15.00060 8.50199 41 4 0 0.91048 13.82348 6.14763 42 4 0 0.85339 15.44153 3.77279 43 3 0 0.28711 17.58026 2.57616 44 3 0 5.18440 2.24586 3.70568 45 3 0 4.24415 1.86036 8.66303 46 3 0 4.60901 -0.11890 9.72995 47 3 0 0.90099 13.09144 7.24960 48 3 0 1.39270 13.30929 5.03702 49 1 0 5.26339 11.25031 5.49299 50 1 0 5.73436 10.65860 4.23736 51 1 0 5.80339 11.47314 3.03061 52 1 0 5.34422 12.85997 3.04000 53 1 0 4.80011 13.43735 4.28107 54 1 0 4.78967 12.63421 5.51085 55 2 0 6.08097 8.77550 5.26339 56 2 0 6.61787 8.98399 3.21664 57 2 0 5.82368 13.09964 0.98046 58 2 0 4.96190 14.78207 2.00945 59 2 0 3.88205 14.29644 6.58777 60 2 0 4.21634 12.42307 7.59092 61 4 0 5.31392 10.48244 6.73385 62 4 0 6.11752 9.36219 4.20529 63 4 0 6.29400 10.87564 1.77786 64 4 0 5.39890 13.60495 1.92669 65 4 0 4.26995 14.78207 4.28105 66 4 0 4.32705 13.16402 6.65589 67 3 0 4.89333 11.02530 7.85252 68 3 0 5.74920 9.24479 6.72301 69 3 0 6.68943 9.63028 1.76565 70 3 0 6.32457 11.60954 0.69872 71 3 0 4.27944 15.51411 3.17907 72 3 0 3.78773 15.29626 5.39167 73 1 0 6.72904 17.35525 4.93569 74 1 0 12.01123 0.83205 6.19132 75 1 0 11.94219 0.01751 7.39807 76 1 0 6.64821 15.74559 7.38868 77 1 0 7.19233 15.16821 6.14761 78 1 0 7.20276 15.97135 4.91783 79 2 0 11.66461 2.71515 5.16529 80 2 0 11.12771 2.50664 7.21204 81 2 0 11.92190 -1.60900 9.44822 82 2 0 7.03054 13.82349 8.41923 83 2 0 8.11038 14.30912 3.84092 84 2 0 7.77610 16.18249 2.83776 85 4 0 6.67852 18.12312 3.69483 86 4 0 11.62807 2.12845 6.22339 87 4 0 11.45159 0.61500 8.65082 88 4 0 6.59353 15.00060 8.50199 89 4 0 7.72248 13.82348 6.14763 90 4 0 7.66539 15.44154 3.77279 91 3 0 7.09911 17.58026 2.57616 92 3 0 11.99640 2.24586 3.70568 93 3 0 11.05615 1.86036 8.66303 94 3 0 11.42101 -0.11890 9.72995 95 3 0 7.71299 13.09144 7.24960 96 3 0 8.20470 13.30929 5.03701 97 1 0 1.32797 2.69285 5.49299 98 1 0 1.79894 2.10114 4.23735 99 1 0 1.86797 2.91569 3.03061 100 1 0 1.40880 4.30251 3.04000 101 1 0 0.86468 4.87989 4.28107 102 1 0 0.85425 4.07676 5.51085 103 2 0 -3.60760 17.33296 5.26338 104 2 0 -3.07071 17.54145 3.21664 105 2 0 1.88826 4.54219 0.98046 106 2 0 1.02647 6.22461 2.00945 107 2 0 -0.05338 5.73898 6.58776 108 2 0 0.28092 3.86561 7.59092 109 4 0 1.37850 1.92498 6.73385 110 4 0 -3.57105 17.91965 4.20529 111 4 0 -3.39458 19.43310 1.77786 112 4 0 1.46348 5.04750 1.92669 113 4 0 0.33453 6.22462 4.28105 114 4 0 0.39163 4.60657 6.65589 115 3 0 0.95791 2.46784 7.85252 116 3 0 1.81378 0.68733 6.72300 117 3 0 -2.99915 18.18775 1.76565 118 3 0 -3.36401 20.16700 0.69873 119 3 0 0.34402 6.95666 3.17908 120 3 0 -0.14770 6.73881 5.39166 121 1 0 2.79361 8.79780 4.93569 122 1 0 2.32264 9.38950 6.19133 123 1 0 2.25361 8.57496 7.39807 124 1 0 2.71279 7.18814 7.38868 125 1 0 3.25691 6.61076 6.14761 126 1 0 3.26733 7.41389 4.91783 127 2 0 1.97603 11.27260 5.16529 128 2 0 1.43914 11.06410 7.21204 129 2 0 2.23333 6.94846 9.44822 130 2 0 3.09512 5.26603 8.41923 131 2 0 4.17495 5.75167 3.84092 132 2 0 3.84068 7.62504 2.83776 133 4 0 2.74309 9.56567 3.69483 134 4 0 1.93948 10.68591 6.22339 135 4 0 1.76301 9.17246 8.65082 136 4 0 2.65811 6.44315 8.50199 137 4 0 3.78706 5.26603 6.14763 138 4 0 3.72996 6.88408 3.77279 139 3 0 3.16369 9.02281 2.57616 140 3 0 2.30781 10.80332 3.70567 141 3 0 1.36757 10.41782 8.66304 142 3 0 1.73243 8.43856 9.72995 143 3 0 3.77757 4.53399 7.24961 144 3 0 4.26928 4.75184 5.03701 145 1 0 8.13997 2.69285 5.49299 146 1 0 8.61094 2.10114 4.23735 147 1 0 8.67997 2.91569 3.03061 148 1 0 8.22080 4.30251 3.04000 149 1 0 7.67668 4.87989 4.28107 150 1 0 7.66625 4.07676 5.51085 151 2 0 3.20440 17.33296 5.26338 152 2 0 3.74129 17.54145 3.21664 153 2 0 8.70026 4.54219 0.98046 154 2 0 7.83847 6.22461 2.00945 155 2 0 6.75862 5.73898 6.58776 156 2 0 7.09292 3.86561 7.59092 157 4 0 8.19050 1.92498 6.73385 158 4 0 3.24095 17.91965 4.20529 159 4 0 3.41742 19.43310 1.77786 160 4 0 8.27548 5.04750 1.92669 161 4 0 7.14653 6.22462 4.28105 162 4 0 7.20363 4.60657 6.65589 163 3 0 7.76991 2.46784 7.85252 164 3 0 8.62578 0.68733 6.72300 165 3 0 3.81285 18.18774 1.76565 166 3 0 3.44799 20.16700 0.69872 167 3 0 7.15602 6.95666 3.17908 168 3 0 6.66430 6.73881 5.39166 169 1 0 9.60561 8.79780 4.93569 170 1 0 9.13464 9.38950 6.19133 171 1 0 9.06561 8.57496 7.39807 172 1 0 9.52479 7.18814 7.38868 173 1 0 10.06891 6.61076 6.14761 174 1 0 10.07933 7.41389 4.91783 175 2 0 8.78803 11.27260 5.16529 176 2 0 8.25114 11.06410 7.21204 177 2 0 9.04533 6.94846 9.44822 178 2 0 9.90712 5.26603 8.41923 179 2 0 10.98695 5.75167 3.84092 180 2 0 10.65268 7.62504 2.83776 181 4 0 9.55509 9.56567 3.69483 182 4 0 8.75148 10.68591 6.22339 183 4 0 8.57501 9.17246 8.65082 184 4 0 9.47011 6.44315 8.50199 185 4 0 10.59906 5.26603 6.14763 186 4 0 10.54196 6.88408 3.77279 187 3 0 9.97569 9.02281 2.57616 188 3 0 9.11981 10.80332 3.70567 189 3 0 8.17957 10.41782 8.66304 190 3 0 8.54443 8.43856 9.72995 191 3 0 10.58957 4.53399 7.24961 192 3 0 11.08128 4.75184 5.03701 193 1 0 -1.83476 6.40572 13.08431 194 1 0 -1.36379 5.81401 11.82868 195 1 0 -1.29476 6.62855 10.62193 196 1 0 -1.75393 8.01538 10.63132 197 1 0 -2.29804 8.59276 11.87239 198 1 0 -2.30848 7.78962 13.10217 199 2 0 -1.01718 3.93091 12.85471 200 2 0 -0.48028 4.13940 10.80796 201 2 0 -1.27447 8.25505 8.57178 202 2 0 -2.13625 9.93748 9.60077 203 2 0 -3.21610 9.45185 14.17909 204 2 0 -2.88181 7.57848 15.18224 205 4 0 -1.78423 5.63785 14.32517 206 4 0 -0.98063 4.51760 11.79661 207 4 0 -0.80415 6.03105 9.36918 208 4 0 -1.69925 8.76036 9.51801 209 4 0 -2.82820 9.93748 11.87237 210 4 0 -2.77110 8.31943 14.24721 211 3 0 -2.20482 6.18071 15.44384 212 3 0 -1.34895 4.40020 14.31433 213 3 0 -0.40872 4.78569 9.35697 214 3 0 -0.77358 6.76495 8.29004 215 3 0 -2.81871 10.66952 10.77039 216 3 0 -3.31042 10.45167 12.98299 217 1 0 -0.36911 12.51066 12.52701 218 1 0 4.91308 -4.01254 13.78265 219 1 0 4.84404 -4.82709 14.98939 220 1 0 -0.44994 10.90100 14.98000 221 1 0 0.09418 10.32362 13.73893 222 1 0 0.10461 11.12675 12.50915 223 2 0 4.56646 -2.12944 12.75661 224 2 0 4.02956 -2.33795 14.80336 225 2 0 4.82375 -6.45359 17.03954 226 2 0 -0.06761 8.97890 16.01055 227 2 0 1.01223 9.46454 11.43224 228 2 0 0.67795 11.33790 10.42908 229 4 0 -0.41963 13.27853 11.28615 230 4 0 4.52992 -2.71614 13.81471 231 4 0 4.35344 -4.22959 16.24214 232 4 0 -0.50462 10.15601 16.09331 233 4 0 0.62433 8.97889 13.73895 234 4 0 0.56724 10.59694 11.36411 235 3 0 0.00096 12.73567 10.16748 236 3 0 4.89825 -2.59873 11.29700 237 3 0 3.95800 -2.98423 16.25435 238 3 0 4.32286 -4.96349 17.32127 239 3 0 0.61484 8.24685 14.84092 240 3 0 1.10655 8.46470 12.62834 241 1 0 4.97724 6.40572 13.08431 242 1 0 5.44821 5.81401 11.82868 243 1 0 5.51724 6.62855 10.62193 244 1 0 5.05807 8.01538 10.63132 245 1 0 4.51396 8.59276 11.87239 246 1 0 4.50352 7.78962 13.10217 247 2 0 5.79482 3.93091 12.85471 248 2 0 6.33172 4.13940 10.80796 249 2 0 5.53753 8.25505 8.57178 250 2 0 4.67575 9.93748 9.60077 251 2 0 3.59590 9.45185 14.17909 252 2 0 3.93019 7.57848 15.18224 253 4 0 5.02777 5.63785 14.32517 254 4 0 5.83137 4.51760 11.79661 255 4 0 6.00785 6.03105 9.36918 256 4 0 5.11275 8.76036 9.51801 257 4 0 3.98380 9.93748 11.87237 258 4 0 4.04090 8.31943 14.24721 259 3 0 4.60718 6.18071 15.44384 260 3 0 5.46305 4.40020 14.31433 261 3 0 6.40328 4.78569 9.35697 262 3 0 6.03842 6.76495 8.29004 263 3 0 3.99329 10.66952 10.77039 264 3 0 3.50158 10.45167 12.98299 265 1 0 6.44289 12.51066 12.52701 266 1 0 11.72508 -4.01254 13.78265 267 1 0 11.65604 -4.82709 14.98939 268 1 0 6.36206 10.90100 14.98000 269 1 0 6.90618 10.32362 13.73893 270 1 0 6.91661 11.12675 12.50915 271 2 0 11.37846 -2.12944 12.75661 272 2 0 10.84156 -2.33795 14.80336 273 2 0 11.63575 -6.45360 17.03954 274 2 0 6.74439 8.97890 16.01055 275 2 0 7.82423 9.46454 11.43224 276 2 0 7.48995 11.33790 10.42908 277 4 0 6.39237 13.27853 11.28615 278 4 0 11.34192 -2.71614 13.81471 279 4 0 11.16544 -4.22959 16.24214 280 4 0 6.30738 10.15601 16.09331 281 4 0 7.43633 8.97889 13.73895 282 4 0 7.37924 10.59694 11.36411 283 3 0 6.81296 12.73567 10.16748 284 3 0 11.71025 -2.59873 11.29700 285 3 0 10.77000 -2.98423 16.25435 286 3 0 11.13486 -4.96350 17.32127 287 3 0 7.42684 8.24685 14.84092 288 3 0 7.91855 8.46470 12.62834 289 1 0 1.04182 -2.15174 13.08431 290 1 0 1.51279 -2.74345 11.82867 291 1 0 1.58182 -1.92890 10.62193 292 1 0 1.12265 -0.54208 10.63132 293 1 0 0.57853 0.03530 11.87239 294 1 0 0.56810 -0.76783 13.10217 295 2 0 -3.89375 12.48837 12.85470 296 2 0 -3.35686 12.69686 10.80796 297 2 0 1.60211 -0.30240 8.57178 298 2 0 0.74032 1.38002 9.60077 299 2 0 -0.33952 0.89439 14.17908 300 2 0 -0.00523 -0.97898 15.18224 301 4 0 1.09235 -2.91961 14.32517 302 4 0 -3.85720 13.07506 11.79661 303 4 0 -3.68073 14.58851 9.36918 304 4 0 1.17733 0.20291 9.51801 305 4 0 0.04838 1.38003 11.87237 306 4 0 0.10548 -0.23802 14.24721 307 3 0 0.67176 -2.37675 15.44384 308 3 0 1.52763 -4.15726 14.31432 309 3 0 -3.28530 13.34315 9.35697 310 3 0 -3.65016 15.32241 8.29004 311 3 0 0.05787 2.11207 10.77040 312 3 0 -0.43385 1.89422 12.98299 313 1 0 2.50746 3.95321 12.52701 314 1 0 2.03649 4.54491 13.78265 315 1 0 1.96746 3.73037 14.98939 316 1 0 2.42664 2.34355 14.98000 317 1 0 2.97076 1.76617 13.73893 318 1 0 2.98118 2.56930 12.50915 319 2 0 1.68988 6.42801 12.75661 320 2 0 1.15299 6.21951 14.80336 321 2 0 1.94718 2.10387 17.03954 322 2 0 2.80897 0.42144 16.01055 323 2 0 3.88880 0.90708 11.43224 324 2 0 3.55453 2.78045 10.42908 325 4 0 2.45694 4.72108 11.28615 326 4 0 1.65333 5.84132 13.81471 327 4 0 1.47686 4.32787 16.24214 328 4 0 2.37196 1.59856 16.09331 329 4 0 3.50091 0.42144 13.73895 330 4 0 3.44381 2.03949 11.36411 331 3 0 2.87754 4.17822 10.16748 332 3 0 2.02166 5.95873 11.29699 333 3 0 1.08142 5.57323 16.25436 334 3 0 1.44628 3.59397 17.32127 335 3 0 3.49142 -0.31060 14.84093 336 3 0 3.98313 -0.09275 12.62833 337 1 0 7.85382 -2.15174 13.08431 338 1 0 8.32479 -2.74345 11.82867 339 1 0 8.39382 -1.92890 10.62193 340 1 0 7.93465 -0.54208 10.63132 341 1 0 7.39053 0.03530 11.87239 342 1 0 7.38010 -0.76783 13.10217 343 2 0 2.91825 12.48837 12.85470 344 2 0 3.45514 12.69686 10.80796 345 2 0 8.41411 -0.30240 8.57178 346 2 0 7.55232 1.38002 9.60077 347 2 0 6.47247 0.89439 14.17908 348 2 0 6.80677 -0.97898 15.18224 349 4 0 7.90435 -2.91961 14.32517 350 4 0 2.95479 13.07506 11.79661 351 4 0 3.13127 14.58851 9.36918 352 4 0 7.98933 0.20291 9.51801 353 4 0 6.86038 1.38003 11.87237 354 4 0 6.91748 -0.23802 14.24721 355 3 0 7.48376 -2.37675 15.44384 356 3 0 8.33963 -4.15726 14.31432 357 3 0 3.52670 13.34315 9.35697 358 3 0 3.16184 15.32241 8.29004 359 3 0 6.86987 2.11207 10.77040 360 3 0 6.37815 1.89422 12.98298 361 1 0 9.31946 3.95321 12.52701 362 1 0 8.84849 4.54491 13.78265 363 1 0 8.77946 3.73037 14.98939 364 1 0 9.23864 2.34355 14.98000 365 1 0 9.78276 1.76617 13.73893 366 1 0 9.79318 2.56930 12.50915 367 2 0 8.50188 6.42801 12.75661 368 2 0 7.96499 6.21951 14.80336 369 2 0 8.75918 2.10387 17.03954 370 2 0 9.62097 0.42144 16.01055 371 2 0 10.70080 0.90708 11.43224 372 2 0 10.36653 2.78045 10.42908 373 4 0 9.26894 4.72108 11.28615 374 4 0 8.46533 5.84132 13.81471 375 4 0 8.28886 4.32787 16.24214 376 4 0 9.18396 1.59856 16.09331 377 4 0 10.31291 0.42144 13.73895 378 4 0 10.25581 2.03949 11.36411 379 3 0 9.68954 4.17822 10.16748 380 3 0 8.83366 5.95873 11.29699 381 3 0 7.89342 5.57323 16.25436 382 3 0 8.25828 3.59397 17.32127 383 3 0 10.30342 -0.31060 14.84093 384 3 0 10.79513 -0.09275 12.62833