The data file data.cnt: # this is a data file for carbon nanotube with 432 atoms simulation 288 atoms 424 bonds 1 bond types 1 atom types -100 100 xlo xhi -100 100 ylo yhi -100 100 zlo zhi Atoms 1 1 1 2.361 -0.333 1.331 2 1 1 3.339 -0.569 2.276 3 1 1 2.058 0.372 2.139 4 1 1 2.2 0.898 4.227 5 1 1 1.596 1.35 5.029 6 1 1 4.039 0.423 3.99 7 1 1 3.185 1.191 5.191 8 1 1 3.287 2.385 6.88 9 1 1 5.418 0.796 3.976 10 1 1 5.39 2.427 5.259 11 1 1 4.295 3.398 6.867 12 1 1 7.097 0.969 2.075 13 1 1 6.774 2.551 3.104 14 1 1 6.328 3.321 4.037 15 1 1 5.883 4.217 4.549 16 1 1 4.816 5.303 5.929 17 1 1 7.172 0.271 -1.082 18 1 1 7.146 1.174 -0.204 19 1 1 6.857 2.11 0.351 20 1 1 6.599 2.983 1.241 21 1 1 6.085 3.806 1.797 22 1 1 5.602 4.589 2.686 23 1 1 4.895 5.245 3.23 24 1 1 4.225 5.882 4.132 25 1 1 5.815 0.6 -2.398 26 1 1 5.527 1.348 -1.74 27 1 1 5.471 2.079 -0.956 28 1 1 4.99 2.732 -0.295 29 1 1 4.744 3.416 0.481 30 1 1 4.113 3.93 1.151 31 1 1 3.709 4.527 1.923 32 1 1 2.956 4.86 2.596 33 1 1 3.396 1.204 -1.421 34 1 1 3.216 1.997 -0.291 35 1 1 2.751 2.271 0.522 36 1 1 2.59 2.761 1.154 37 1 1 1.829 3.105 2.433 38 1 1 1.973 0.714 0.728 39 1 1 1.813 1.377 1.744 40 1 1 1.352 1.605 3.618 41 1 1 2.239 0.458 -0.75 42 1 1 1.046 2.032 4.185 43 1 1 3.721 0.775 -2.23 44 1 1 1.508 3.489 3.058 45 1 1 7.244 0.078 1.156 46 1 1 4.106 5.968 6.444 47 1 1 5.925 -0.15 2.772 48 1 1 3.829 4.524 7.707 49 1 1 1.469 1.877 7.112 50 1 1 2.164 2.607 8.057 51 1 1 0.708 1.968 7.92 52 1 1 0.324 2.354 10.008 53 1 1 -0.371 2.058 10.81 54 1 1 1.654 3.709 9.771 55 1 1 0.562 3.354 10.972 56 1 1 -0.421 4.039 12.661 57 1 1 2.022 5.09 9.757 58 1 1 0.595 5.881 11.04 59 1 1 -0.793 5.419 12.648 60 1 1 2.712 6.63 7.856 61 1 1 1.18 7.142 8.885 62 1 1 0.291 7.141 9.818 63 1 1 -0.708 7.204 10.33 64 1 1 -2.182 6.823 11.71 65 1 1 3.354 6.345 4.699 66 1 1 2.559 6.775 5.577 67 1 1 1.603 6.993 6.132 68 1 1 0.719 7.206 7.022 69 1 1 -0.251 7.173 7.578 70 1 1 -1.17 7.147 8.467 71 1 1 -2.092 6.863 9.011 72 1 1 -2.979 6.601 9.913 73 1 1 2.391 5.335 3.383 74 1 1 1.598 5.46 4.041 75 1 1 0.937 5.777 4.825 76 1 1 0.131 5.687 5.486 77 1 1 -0.584 5.817 6.262 78 1 1 -1.345 5.528 6.932 79 1 1 -2.064 5.477 7.704 80 1 1 -2.729 4.991 8.377 81 1 1 0.657 3.543 4.36 82 1 1 -0.12 3.784 5.49 83 1 1 -0.59 3.519 6.303 84 1 1 -1.095 3.624 6.935 85 1 1 -1.773 3.137 8.214 86 1 1 0.369 2.066 6.509 87 1 1 -0.285 2.259 7.525 88 1 1 -0.713 1.974 9.399 89 1 1 0.723 2.168 5.031 90 1 1 -1.236 1.922 9.966 91 1 1 1.191 3.61 3.551 92 1 1 -2.266 3.051 8.839 93 1 1 3.557 6.311 6.937 94 1 1 -3.113 6.541 12.225 95 1 1 3.094 5.055 8.553 96 1 1 -2.001 5.579 13.488 97 1 1 -0.89 2.211 12.893 98 1 1 -1.174 3.177 13.838 99 1 1 -1.35 1.597 13.701 100 1 1 -1.876 1.458 15.789 101 1 1 -1.967 0.709 16.591 102 1 1 -2.384 3.288 15.552 103 1 1 -2.623 2.165 16.753 104 1 1 -3.708 1.657 18.442 105 1 1 -3.395 4.297 15.538 106 1 1 -4.794 3.458 16.821 107 1 1 -5.089 2.025 18.429 108 1 1 -4.383 5.666 13.637 109 1 1 -5.593 4.595 14.666 110 1 1 -6.037 3.825 15.599 111 1 1 -6.591 2.991 16.111 112 1 1 -6.999 1.524 17.491 113 1 1 -3.816 6.079 10.48 114 1 1 -4.586 5.605 11.358 115 1 1 -5.252 4.887 11.913 116 1 1 -5.88 4.228 12.803 117 1 1 -6.336 3.371 13.359 118 1 1 -6.773 2.563 14.248 119 1 1 -6.988 1.622 14.792 120 1 1 -7.206 0.723 15.694 121 1 1 -3.423 4.739 9.164 122 1 1 -3.928 4.115 9.822 123 1 1 -4.533 3.702 10.606 124 1 1 -4.859 2.959 11.267 125 1 1 -5.329 2.405 12.043 126 1 1 -5.459 1.601 12.713 127 1 1 -5.775 0.953 13.485 128 1 1 -5.687 0.134 14.158 129 1 1 -2.739 2.342 10.141 130 1 1 -3.336 1.789 11.271 131 1 1 -3.342 1.25 12.084 132 1 1 -3.686 0.865 12.716 133 1 1 -3.603 0.034 13.995 134 1 1 -1.604 1.353 12.29 135 1 1 -2.099 0.883 13.306 136 1 1 -2.066 0.37 15.18 137 1 1 -1.515 1.711 10.812 138 1 1 -2.283 -0.109 15.747 139 1 1 -2.53 2.837 9.332 140 1 1 -3.776 -0.436 14.62 141 1 1 -3.684 6.237 12.718 142 1 1 -7.221 0.577 18.006 143 1 1 -2.829 5.208 14.334 144 1 1 -5.831 1.059 19.269 145 1 1 -2.36 0.335 18.674 146 1 1 -3.339 0.573 19.619 147 1 1 -2.058 -0.369 19.482 148 1 1 -2.201 -0.895 21.57 149 1 1 -1.598 -1.349 22.372 150 1 1 -4.04 -0.419 21.333 151 1 1 -3.186 -1.188 22.534 152 1 1 -3.29 -2.382 24.223 153 1 1 -5.419 -0.79 21.319 154 1 1 -5.393 -2.421 22.602 155 1 1 -4.299 -3.393 24.21 156 1 1 -7.099 -0.96 19.418 157 1 1 -6.777 -2.544 20.447 158 1 1 -6.332 -3.314 21.38 159 1 1 -5.888 -4.21 21.892 160 1 1 -4.822 -5.297 23.272 161 1 1 -7.172 -0.262 16.261 162 1 1 -7.147 -1.166 17.139 163 1 1 -6.859 -2.102 17.694 164 1 1 -6.602 -2.975 18.584 165 1 1 -6.089 -3.799 19.14 166 1 1 -5.608 -4.582 20.029 167 1 1 -4.901 -5.239 20.573 168 1 1 -4.231 -5.877 21.475 169 1 1 -5.816 -0.593 14.945 170 1 1 -5.528 -1.342 15.603 171 1 1 -5.473 -2.073 16.387 172 1 1 -4.993 -2.726 17.048 173 1 1 -4.748 -3.41 17.824 174 1 1 -4.118 -3.925 18.494 175 1 1 -3.714 -4.523 19.266 176 1 1 -2.962 -4.857 19.939 177 1 1 -3.398 -1.2 15.922 178 1 1 -3.219 -1.993 17.052 179 1 1 -2.754 -2.268 17.865 180 1 1 -2.593 -2.758 18.497 181 1 1 -1.832 -3.103 19.776 182 1 1 -1.974 -0.712 18.071 183 1 1 -1.815 -1.375 19.087 184 1 1 -1.354 -1.603 20.961 185 1 1 -2.239 -0.456 16.593 186 1 1 -1.048 -2.031 21.528 187 1 1 -3.722 -0.771 15.113 188 1 1 -1.512 -3.487 20.401 189 1 1 -7.244 -0.069 18.499 190 1 1 -4.113 -5.963 23.787 191 1 1 -5.925 0.157 20.115 192 1 1 -3.834 -4.519 25.05 193 1 1 -1.471 -1.876 24.455 194 1 1 -2.167 -2.604 25.4 195 1 1 -0.71 -1.967 25.263 196 1 1 -0.326 -2.354 27.351 197 1 1 0.368 -2.058 28.153 198 1 1 -1.659 -3.707 27.114 199 1 1 -0.566 -3.353 28.315 200 1 1 0.416 -4.04 30.004 201 1 1 -2.028 -5.087 27.1 202 1 1 -0.602 -5.881 28.383 203 1 1 0.787 -5.42 29.991 204 1 1 -2.72 -6.627 25.199 205 1 1 -1.188 -7.14 26.228 206 1 1 -0.299 -7.14 27.161 207 1 1 0.699 -7.205 27.673 208 1 1 2.174 -6.825 29.053 209 1 1 -3.362 -6.341 22.042 210 1 1 -2.567 -6.772 22.92 211 1 1 -1.612 -6.991 23.475 212 1 1 -0.727 -7.205 24.365 213 1 1 0.243 -7.173 24.921 214 1 1 1.162 -7.148 25.81 215 1 1 2.084 -6.865 26.354 216 1 1 2.971 -6.604 27.256 217 1 1 -2.397 -5.332 20.726 218 1 1 -1.604 -5.458 21.384 219 1 1 -0.944 -5.776 22.168 220 1 1 -0.138 -5.687 22.829 221 1 1 0.577 -5.818 23.605 222 1 1 1.339 -5.529 24.275 223 1 1 2.058 -5.479 25.047 224 1 1 2.723 -4.994 25.72 225 1 1 -0.661 -3.542 21.703 226 1 1 0.115 -3.784 22.833 227 1 1 0.586 -3.519 23.646 228 1 1 1.091 -3.625 24.278 229 1 1 1.77 -3.139 25.557 230 1 1 -0.371 -2.065 23.852 231 1 1 0.283 -2.26 24.868 232 1 1 0.711 -1.974 26.742 233 1 1 -0.726 -2.167 22.374 234 1 1 1.234 -1.923 27.309 235 1 1 -1.195 -3.608 20.894 236 1 1 2.263 -3.054 26.182 237 1 1 -3.564 -6.307 24.28 238 1 1 3.106 -6.545 29.568 239 1 1 -3.1 -5.051 25.896 240 1 1 1.994 -5.581 30.831 241 1 1 0.888 -2.212 30.236 242 1 1 1.171 -3.179 31.181 243 1 1 1.348 -1.599 31.044 244 1 1 1.875 -1.46 33.132 245 1 1 1.966 -0.711 33.934 246 1 1 2.38 -3.291 32.895 247 1 1 2.62 -2.168 34.096 248 1 1 3.706 -1.661 35.785 249 1 1 3.39 -4.301 32.881 250 1 1 4.79 -3.464 34.164 251 1 1 5.086 -2.031 35.772 252 1 1 4.377 -5.671 30.98 253 1 1 5.588 -4.601 32.009 254 1 1 6.033 -3.832 32.942 255 1 1 6.588 -2.999 33.454 256 1 1 6.997 -1.533 34.834 257 1 1 3.808 -6.083 27.823 258 1 1 4.579 -5.611 28.701 259 1 1 5.247 -4.893 29.256 260 1 1 5.875 -4.235 30.146 261 1 1 6.332 -3.379 30.702 262 1 1 6.77 -2.571 31.591 263 1 1 6.986 -1.631 32.135 264 1 1 7.205 -0.732 33.037 265 1 1 3.418 -4.743 26.507 266 1 1 3.923 -4.12 27.165 267 1 1 4.529 -3.707 27.949 268 1 1 4.855 -2.964 28.61 269 1 1 5.326 -2.411 29.386 270 1 1 5.457 -1.607 30.056 271 1 1 5.773 -0.96 30.828 272 1 1 5.687 -0.141 31.501 273 1 1 2.736 -2.345 27.484 274 1 1 3.334 -1.793 28.614 275 1 1 3.34 -1.254 29.427 276 1 1 3.685 -0.87 30.059 277 1 1 3.603 -0.038 31.338 278 1 1 1.603 -1.355 29.633 279 1 1 2.098 -0.886 30.649 280 1 1 2.065 -0.372 32.523 281 1 1 1.513 -1.713 28.155 282 1 1 2.283 0.106 33.09 283 1 1 2.526 -2.84 26.675 284 1 1 3.776 0.431 31.963 285 1 1 3.677 -6.241 30.061 286 1 1 7.22 -0.586 35.349 287 1 1 2.823 -5.211 31.677 288 1 1 5.83 -1.066 36.612 Bond Coeffs 1 4.5531 223.65 1.39 ## according to page 3 of haj esmaili paper and converting unit attojoule to ev Bonds 1 1 1 3 2 1 3 4 3 1 1 2 4 1 2 6 5 1 6 7 6 1 7 4 7 1 7 8 8 1 4 5 9 1 47 9 10 1 9 6 11 1 9 10 12 1 10 11 13 1 11 8 14 1 11 48 15 1 47 12 16 1 45 12 17 1 12 13 18 1 13 14 19 1 10 14 20 1 14 15 21 1 15 16 22 1 16 48 23 1 16 46 24 1 45 18 25 1 17 18 26 1 18 19 27 1 19 20 28 1 20 13 29 1 20 21 30 1 21 22 31 1 15 22 32 1 22 23 33 1 23 24 34 1 24 46 35 1 17 25 36 1 25 26 37 1 26 27 38 1 27 19 39 1 27 28 40 1 28 29 41 1 21 29 42 1 29 30 43 1 30 31 44 1 23 31 45 1 31 32 46 1 26 43 47 1 43 33 48 1 33 34 49 1 28 34 50 1 34 35 51 1 35 36 52 1 30 36 53 1 36 37 54 1 37 44 55 1 32 44 56 1 33 41 57 1 41 38 58 1 38 39 59 1 35 39 60 1 39 40 61 1 40 42 62 1 37 42 63 1 5 49 64 1 8 50 65 1 49 50 66 1 50 54 67 1 49 51 68 1 54 55 69 1 51 52 70 1 55 52 71 1 55 56 72 1 52 53 73 1 56 98 74 1 53 97 75 1 98 97 76 1 98 102 77 1 97 99 78 1 102 103 79 1 99 100 80 1 103 100 81 1 103 104 82 1 100 101 83 1 104 146 84 1 101 145 85 1 146 145 86 1 146 150 87 1 145 147 88 1 150 151 89 1 147 148 90 1 151 148 91 1 151 152 92 1 148 149 93 1 152 194 94 1 149 193 95 1 194 193 96 1 194 198 97 1 193 195 98 1 198 199 99 1 195 196 100 1 199 196 101 1 199 200 102 1 196 197 103 1 200 242 104 1 197 241 105 1 242 241 106 1 242 246 107 1 241 243 108 1 246 247 109 1 243 244 110 1 247 244 111 1 247 248 112 1 244 245 113 1 48 95 114 1 95 57 115 1 57 54 116 1 57 58 117 1 58 59 118 1 59 56 119 1 59 96 120 1 96 143 121 1 143 105 122 1 105 102 123 1 105 106 124 1 106 107 125 1 107 104 126 1 107 144 127 1 144 191 128 1 191 153 129 1 153 150 130 1 153 154 131 1 154 155 132 1 155 152 133 1 155 192 134 1 192 239 135 1 239 201 136 1 201 198 137 1 201 202 138 1 202 203 139 1 203 200 140 1 203 240 141 1 240 287 142 1 287 249 143 1 249 246 144 1 249 250 145 1 250 251 146 1 251 248 147 1 251 288 148 1 46 93 149 1 93 60 150 1 60 95 151 1 60 61 152 1 61 62 153 1 62 58 154 1 62 63 155 1 63 64 156 1 64 96 157 1 64 94 158 1 94 141 159 1 141 108 160 1 108 143 161 1 108 109 162 1 109 110 163 1 110 106 164 1 110 111 165 1 111 112 166 1 112 144 167 1 112 142 168 1 142 189 169 1 189 156 170 1 156 191 171 1 156 157 172 1 157 158 173 1 158 154 174 1 158 159 175 1 159 160 176 1 160 192 177 1 160 190 178 1 190 237 179 1 237 204 180 1 204 239 181 1 204 205 182 1 205 206 183 1 206 202 184 1 206 207 185 1 207 208 186 1 208 240 187 1 208 238 188 1 238 285 189 1 285 252 190 1 252 287 191 1 252 253 192 1 253 254 193 1 254 250 194 1 254 255 195 1 255 256 196 1 256 288 197 1 256 286 198 1 24 65 199 1 65 66 200 1 66 93 201 1 66 67 202 1 67 68 203 1 68 61 204 1 68 69 205 1 69 70 206 1 70 63 207 1 70 71 208 1 71 72 209 1 72 94 210 1 72 113 211 1 113 114 212 1 114 141 213 1 114 115 214 1 115 116 215 1 116 109 216 1 116 117 217 1 117 118 218 1 118 111 219 1 118 119 220 1 119 120 221 1 120 142 222 1 120 161 223 1 161 162 224 1 162 189 225 1 162 163 226 1 163 164 227 1 164 157 228 1 164 165 229 1 165 166 230 1 166 159 231 1 166 167 232 1 167 168 233 1 168 190 234 1 168 209 235 1 209 210 236 1 210 237 237 1 210 211 238 1 211 212 239 1 212 205 240 1 212 213 241 1 213 214 242 1 214 207 243 1 214 215 244 1 215 216 245 1 216 238 246 1 216 257 247 1 257 258 248 1 258 285 249 1 258 259 250 1 259 260 251 1 260 253 252 1 260 261 253 1 261 262 254 1 262 255 255 1 262 263 256 1 263 264 257 1 264 286 258 1 32 73 259 1 73 65 260 1 73 74 261 1 74 75 262 1 75 67 263 1 75 76 264 1 76 77 265 1 77 69 266 1 77 78 267 1 78 79 268 1 79 71 269 1 79 80 270 1 80 121 271 1 121 113 272 1 121 122 273 1 122 123 274 1 123 115 275 1 123 124 276 1 124 125 277 1 125 117 278 1 125 126 279 1 126 127 280 1 127 119 281 1 127 128 282 1 128 169 283 1 169 161 284 1 169 170 285 1 170 171 286 1 171 163 287 1 171 172 288 1 172 173 289 1 173 165 290 1 173 174 291 1 174 175 292 1 175 167 293 1 175 176 294 1 176 217 295 1 217 209 296 1 217 218 297 1 218 219 298 1 219 211 299 1 219 220 300 1 220 221 301 1 221 213 302 1 221 222 303 1 222 223 304 1 223 215 305 1 223 224 306 1 224 265 307 1 265 257 308 1 265 266 309 1 266 267 310 1 267 259 311 1 267 268 312 1 268 269 313 1 269 261 314 1 269 270 315 1 270 271 316 1 271 263 317 1 271 272 318 1 44 91 319 1 91 74 320 1 91 81 321 1 81 82 322 1 82 76 323 1 82 83 324 1 83 84 325 1 84 78 326 1 84 85 327 1 85 92 328 1 92 80 329 1 92 139 330 1 139 122 331 1 139 129 332 1 129 130 333 1 130 124 334 1 130 131 335 1 131 132 336 1 132 126 337 1 132 133 338 1 133 140 339 1 140 128 340 1 140 187 341 1 187 170 342 1 187 177 343 1 177 178 344 1 178 172 345 1 178 179 346 1 179 180 347 1 180 174 348 1 180 181 349 1 181 188 350 1 176 188 351 1 188 235 352 1 235 218 353 1 235 225 354 1 225 226 355 1 226 220 356 1 226 227 357 1 227 228 358 1 228 222 359 1 228 229 360 1 229 236 361 1 236 224 362 1 236 283 363 1 283 266 364 1 283 273 365 1 273 274 366 1 274 268 367 1 274 275 368 1 275 276 369 1 276 270 370 1 276 277 371 1 277 284 372 1 284 272 373 1 42 89 374 1 89 81 375 1 89 86 376 1 86 87 377 1 87 83 378 1 87 88 379 1 88 90 380 1 90 85 381 1 90 137 382 1 137 129 383 1 137 134 384 1 134 135 385 1 135 131 386 1 135 136 387 1 136 138 388 1 138 133 389 1 138 185 390 1 185 177 391 1 185 182 392 1 182 183 393 1 183 179 394 1 183 184 395 1 184 186 396 1 186 181 397 1 186 233 398 1 233 225 399 1 233 230 400 1 230 231 401 1 231 227 402 1 231 232 403 1 232 234 404 1 234 229 405 1 234 281 406 1 281 273 407 1 281 278 408 1 278 279 409 1 279 275 410 1 279 280 411 1 280 282 412 1 282 277 413 1 3 38 414 1 5 40 415 1 51 86 416 1 53 88 417 1 99 134 418 1 101 136 419 1 147 182 420 1 149 184 421 1 195 230 422 1 197 232 423 1 243 278 424 1 245 280