LAMMPS data file via write_data, version 2 Aug 2023, timestep = 4097, units = real 216 atoms 2 atom types 288 bonds 1 bond types 576 angles 2 angle types 864 dihedrals 1 dihedral types -8.31112231750116 8.31112231750116 xlo xhi -7.456850605888867 7.456850605888867 ylo yhi -5.973463462403699 5.973463462403699 zlo zhi -1.51081419611675e-07 -0.5932392328475151 2.0507090541259885e-08 xy xz yz Atom Type Labels 1 oc23 2 sc4 Bond Type Labels 1 sc4-oc23 Angle Type Labels 1 oc23-sc4-oc23 2 sc4-oc23-sc4 Dihedral Type Labels 1 sc4-oc23-sc4-oc23 Improper Type Labels Masses 1 15.9994 2 28.086 Pair Coeffs # lj/class2/coul/long 1 0.04 3.6 2 0.08 4.2 Bond Coeffs # class2 1 1.68 285 0 0 Angle Coeffs # class2 1 109.5 100 0 0 2 149 100 0 0 BondBond Coeffs 1 0 1.68 1.68 2 0 1.68 1.68 BondAngle Coeffs 1 0 0 1.68 1.68 2 0 0 1.68 1.68 Dihedral Coeffs # class2 1 0 0 0 0 0 0 AngleAngleTorsion Coeffs 1 0 109.5 149 EndBondTorsion Coeffs 1 0 0 0 0 0 0 1.68 1.68 MiddleBondTorsion Coeffs 1 0 0 0 1.68 BondBond13 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1 61 68 73 1 64 71 74 1 64 174 75 1 66 172 76 1 119 136 77 1 155 172 78 1 5 112 79 1 11 28 80 1 12 181 81 1 47 64 82 1 48 109 83 1 109 113 84 1 109 114 85 1 109 125 86 1 110 114 87 1 110 115 88 1 110 116 89 1 110 117 90 1 111 117 91 1 111 118 92 1 111 129 93 1 111 188 94 1 112 118 95 1 112 119 96 1 112 120 97 1 115 134 98 1 116 147 99 1 121 125 100 1 121 126 101 1 121 127 102 1 122 127 103 1 122 128 104 1 122 137 105 1 122 198 106 1 123 128 107 1 123 129 108 1 123 130 109 1 123 131 110 1 124 131 111 1 124 132 112 1 124 142 113 1 124 166 114 1 126 158 115 1 130 196 116 1 133 137 117 1 133 138 118 1 133 139 119 1 133 140 120 1 134 140 121 1 134 141 122 1 134 175 123 1 135 141 124 1 135 142 125 1 135 143 126 1 135 144 127 1 136 143 128 1 136 216 129 1 139 206 130 1 144 172 131 1 147 153 132 1 147 154 133 1 147 165 134 1 148 154 135 1 148 155 136 1 148 156 137 1 158 163 138 1 158 164 139 1 158 173 140 1 159 164 141 1 159 165 142 1 159 166 143 1 159 167 144 1 169 173 145 1 169 174 146 1 169 175 147 1 169 176 148 1 172 179 149 1 37 41 150 1 37 42 151 1 37 53 152 1 37 192 153 1 38 42 154 1 38 43 155 1 38 44 156 1 38 45 157 1 43 62 158 1 44 75 159 1 49 53 160 1 49 54 161 1 49 55 162 1 49 168 163 1 52 59 164 1 52 60 165 1 52 70 166 1 52 94 167 1 54 86 168 1 60 157 169 1 62 68 170 1 62 69 171 1 62 103 172 1 63 69 173 1 63 70 174 1 63 71 175 1 63 72 176 1 72 100 177 1 73 77 178 1 73 78 179 1 73 89 180 1 73 120 181 1 74 78 182 1 74 79 183 1 74 80 184 1 74 81 185 1 75 81 186 1 75 82 187 1 75 93 188 1 76 82 189 1 76 83 190 1 76 84 191 1 76 185 192 1 79 98 193 1 85 89 194 1 85 90 195 1 85 91 196 1 85 204 197 1 86 91 198 1 86 92 199 1 86 101 200 1 87 92 201 1 87 93 202 1 87 94 203 1 87 95 204 1 88 95 205 1 88 96 206 1 88 106 207 1 96 193 208 1 97 101 209 1 97 102 210 1 97 103 211 1 97 104 212 1 98 104 213 1 98 105 214 1 99 105 215 1 99 106 216 1 99 107 217 1 99 108 218 1 100 107 219 1 100 210 220 1 102 208 221 1 191 208 222 1 41 148 223 1 77 184 224 1 83 100 225 1 84 145 226 1 145 149 227 1 145 150 228 1 145 161 229 1 146 150 230 1 146 151 231 1 146 152 232 1 146 153 233 1 151 170 234 1 152 183 235 1 157 161 236 1 157 162 237 1 157 163 238 1 160 167 239 1 160 168 240 1 160 178 241 1 160 202 242 1 162 194 243 1 170 176 244 1 170 177 245 1 170 211 246 1 171 177 247 1 171 178 248 1 171 179 249 1 171 180 250 1 180 208 251 1 181 185 252 1 181 186 253 1 181 197 254 1 182 186 255 1 182 187 256 1 182 188 257 1 182 189 258 1 183 189 259 1 183 190 260 1 183 201 261 1 184 190 262 1 184 191 263 1 184 192 264 1 187 206 265 1 193 197 266 1 193 198 267 1 193 199 268 1 194 199 269 1 194 200 270 1 194 209 271 1 195 200 272 1 195 201 273 1 195 202 274 1 195 203 275 1 196 203 276 1 196 204 277 1 196 214 278 1 205 209 279 1 205 210 280 1 205 211 281 1 205 212 282 1 206 212 283 1 206 213 284 1 207 213 285 1 207 214 286 1 207 215 287 1 207 216 288 1 208 215 Angles 1 1 5 1 6 2 1 5 1 17 3 1 5 1 156 4 1 6 1 17 5 1 6 1 156 6 1 17 1 156 7 1 6 2 7 8 1 6 2 8 9 1 6 2 9 10 1 7 2 8 11 1 7 2 9 12 1 8 2 9 13 1 9 3 10 14 1 9 3 21 15 1 9 3 80 16 1 10 3 21 17 1 10 3 80 18 1 21 3 80 19 1 10 4 11 20 1 10 4 12 21 1 10 4 113 22 1 11 4 12 23 1 11 4 113 24 1 12 4 113 25 2 1 6 2 26 2 2 7 26 27 2 2 8 39 28 2 2 9 3 29 2 3 10 4 30 1 17 13 18 31 1 17 13 19 32 1 17 13 132 33 1 18 13 19 34 1 18 13 132 35 1 19 13 132 36 1 19 14 20 37 1 19 14 29 38 1 19 14 90 39 1 20 14 29 40 1 20 14 90 41 1 29 14 90 42 1 20 15 21 43 1 20 15 22 44 1 20 15 23 45 1 21 15 22 46 1 21 15 23 47 1 22 15 23 48 1 23 16 24 49 1 23 16 34 50 1 23 16 58 51 1 24 16 34 52 1 24 16 58 53 1 34 16 58 54 2 1 17 13 55 2 13 18 50 56 2 13 19 14 57 2 14 20 15 58 2 3 21 15 59 2 15 22 88 60 2 15 23 16 61 2 16 24 121 62 1 29 25 30 63 1 29 25 31 64 1 29 25 32 65 1 30 25 31 66 1 30 25 32 67 1 31 25 32 68 1 7 26 32 69 1 7 26 33 70 1 7 26 67 71 1 32 26 33 72 1 32 26 67 73 1 33 26 67 74 1 33 27 34 75 1 33 27 35 76 1 33 27 36 77 1 34 27 35 78 1 34 27 36 79 1 35 27 36 80 1 11 28 35 81 1 11 28 108 82 1 11 28 138 83 1 35 28 138 84 1 35 28 108 85 1 108 28 138 86 2 14 29 25 87 2 25 30 136 88 2 25 31 98 89 2 25 32 26 90 2 26 33 27 91 2 16 34 27 92 2 27 35 28 93 2 27 36 64 94 1 8 39 45 95 1 8 39 46 96 1 8 39 57 97 1 45 39 46 98 1 45 39 57 99 1 46 39 57 100 1 46 40 47 101 1 46 40 48 102 1 46 40 149 103 1 47 40 48 104 1 47 40 149 105 1 48 40 149 106 2 38 45 39 107 2 39 46 40 108 1 18 50 55 109 1 18 50 56 110 1 18 50 65 111 1 55 50 56 112 1 55 50 65 113 1 56 50 65 114 1 56 51 57 115 1 56 51 58 116 1 56 51 59 117 1 57 51 58 118 1 57 51 59 119 1 58 51 59 120 2 49 55 50 121 2 50 56 51 122 2 39 57 51 123 2 16 58 51 124 1 65 61 66 125 1 65 61 67 126 1 65 61 68 127 1 66 61 67 128 1 66 61 68 129 1 67 61 68 130 1 36 64 71 131 1 36 64 174 132 1 36 64 47 133 1 47 64 71 134 1 47 64 174 135 1 71 64 174 136 2 50 65 61 137 2 61 66 172 138 2 26 67 61 139 2 63 71 64 140 2 112 119 136 141 2 73 120 112 142 2 148 155 172 143 2 1 156 148 144 2 1 5 112 145 2 4 113 109 146 2 4 11 28 147 2 4 12 181 148 2 40 47 64 149 2 40 48 109 150 1 48 109 113 151 1 48 109 114 152 1 48 109 125 153 1 113 109 114 154 1 113 109 125 155 1 114 109 125 156 1 114 110 115 157 1 114 110 116 158 1 114 110 117 159 1 115 110 116 160 1 115 110 117 161 1 116 110 117 162 1 117 111 118 163 1 117 111 129 164 1 117 111 188 165 1 118 111 129 166 1 118 111 188 167 1 129 111 188 168 1 5 112 118 169 1 5 112 119 170 1 5 112 120 171 1 118 112 119 172 1 118 112 120 173 1 119 112 120 174 2 109 114 110 175 2 110 115 134 176 2 110 116 147 177 2 110 117 111 178 2 111 118 112 179 1 24 121 125 180 1 24 121 126 181 1 24 121 127 182 1 125 121 126 183 1 125 121 127 184 1 126 121 127 185 1 127 122 128 186 1 127 122 137 187 1 127 122 198 188 1 128 122 137 189 1 128 122 198 190 1 137 122 198 191 1 128 123 129 192 1 128 123 130 193 1 128 123 131 194 1 129 123 130 195 1 129 123 131 196 1 130 123 131 197 1 131 124 132 198 1 131 124 142 199 1 131 124 166 200 1 132 124 142 201 1 132 124 166 202 1 142 124 166 203 2 109 125 121 204 2 121 126 158 205 2 121 127 122 206 2 122 128 123 207 2 111 129 123 208 2 123 130 196 209 2 123 131 124 210 2 13 132 124 211 1 137 133 138 212 1 137 133 139 213 1 137 133 140 214 1 138 133 139 215 1 138 133 140 216 1 139 133 140 217 1 115 134 140 218 1 115 134 141 219 1 115 134 175 220 1 140 134 141 221 1 140 134 175 222 1 141 134 175 223 1 141 135 142 224 1 141 135 143 225 1 141 135 144 226 1 142 135 143 227 1 142 135 144 228 1 143 135 144 229 1 30 136 119 230 1 30 136 143 231 1 30 136 216 232 1 119 136 143 233 1 119 136 216 234 1 143 136 216 235 2 122 137 133 236 2 28 138 133 237 2 133 139 206 238 2 133 140 134 239 2 134 141 135 240 2 124 142 135 241 2 135 143 136 242 2 135 144 172 243 1 116 147 153 244 1 116 147 154 245 1 116 147 165 246 1 153 147 154 247 1 153 147 165 248 1 154 147 165 249 1 41 148 154 250 1 41 148 155 251 1 41 148 156 252 1 154 148 155 253 1 154 148 156 254 1 155 148 156 255 2 146 153 147 256 2 147 154 148 257 1 126 158 163 258 1 126 158 164 259 1 126 158 173 260 1 163 158 164 261 1 163 158 173 262 1 164 158 173 263 1 164 159 165 264 1 164 159 166 265 1 164 159 167 266 1 165 159 166 267 1 165 159 167 268 1 166 159 167 269 2 157 163 158 270 2 158 164 159 271 2 147 165 159 272 2 124 166 159 273 1 173 169 174 274 1 173 169 175 275 1 173 169 176 276 1 174 169 175 277 1 174 169 176 278 1 175 169 176 279 1 66 172 155 280 1 66 172 144 281 1 66 172 179 282 1 144 172 179 283 1 144 172 155 284 1 155 172 179 285 2 158 173 169 286 2 64 174 169 287 2 134 175 169 288 2 171 179 172 289 1 41 37 42 290 1 41 37 53 291 1 41 37 192 292 1 42 37 53 293 1 42 37 192 294 1 53 37 192 295 1 42 38 43 296 1 42 38 44 297 1 42 38 45 298 1 43 38 44 299 1 43 38 45 300 1 44 38 45 301 2 37 42 38 302 2 38 43 62 303 2 38 44 75 304 1 53 49 54 305 1 53 49 55 306 1 53 49 168 307 1 54 49 55 308 1 54 49 168 309 1 55 49 168 310 1 59 52 60 311 1 59 52 70 312 1 59 52 94 313 1 60 52 70 314 1 60 52 94 315 1 70 52 94 316 2 37 53 49 317 2 49 54 86 318 2 51 59 52 319 2 52 60 157 320 1 43 62 68 321 1 43 62 69 322 1 43 62 103 323 1 68 62 69 324 1 68 62 103 325 1 69 62 103 326 1 69 63 70 327 1 69 63 71 328 1 69 63 72 329 1 70 63 71 330 1 70 63 72 331 1 71 63 72 332 2 61 68 62 333 2 62 69 63 334 2 52 70 63 335 2 63 72 100 336 1 77 73 78 337 1 77 73 89 338 1 77 73 120 339 1 78 73 89 340 1 78 73 120 341 1 89 73 120 342 1 78 74 79 343 1 78 74 80 344 1 78 74 81 345 1 79 74 80 346 1 79 74 81 347 1 80 74 81 348 1 44 75 81 349 1 44 75 82 350 1 44 75 93 351 1 81 75 82 352 1 81 75 93 353 1 82 75 93 354 1 82 76 83 355 1 82 76 84 356 1 82 76 185 357 1 83 76 84 358 1 83 76 185 359 1 84 76 185 360 2 73 78 74 361 2 74 79 98 362 2 3 80 74 363 2 74 81 75 364 2 75 82 76 365 1 89 85 90 366 1 89 85 91 367 1 89 85 204 368 1 90 85 91 369 1 90 85 204 370 1 91 85 204 371 1 54 86 91 372 1 54 86 92 373 1 54 86 101 374 1 91 86 92 375 1 91 86 101 376 1 92 86 101 377 1 92 87 93 378 1 92 87 94 379 1 92 87 95 380 1 93 87 94 381 1 93 87 95 382 1 94 87 95 383 1 22 88 95 384 1 22 88 96 385 1 22 88 106 386 1 95 88 96 387 1 95 88 106 388 1 96 88 106 389 2 73 89 85 390 2 14 90 85 391 2 85 91 86 392 2 86 92 87 393 2 75 93 87 394 2 52 94 87 395 2 87 95 88 396 2 88 96 193 397 1 101 97 102 398 1 101 97 103 399 1 101 97 104 400 1 102 97 103 401 1 102 97 104 402 1 103 97 104 403 1 31 98 79 404 1 31 98 104 405 1 31 98 105 406 1 79 98 104 407 1 79 98 105 408 1 104 98 105 409 1 105 99 106 410 1 105 99 107 411 1 105 99 108 412 1 106 99 107 413 1 106 99 108 414 1 107 99 108 415 1 72 100 107 416 1 72 100 210 417 1 72 100 83 418 1 83 100 107 419 1 83 100 210 420 1 107 100 210 421 2 86 101 97 422 2 97 102 208 423 2 62 103 97 424 2 97 104 98 425 2 98 105 99 426 2 88 106 99 427 2 99 107 100 428 2 28 108 99 429 2 184 191 208 430 2 37 192 184 431 2 37 41 148 432 2 73 77 184 433 2 40 149 145 434 2 76 185 181 435 2 76 83 100 436 2 76 84 145 437 1 84 145 149 438 1 84 145 150 439 1 84 145 161 440 1 149 145 150 441 1 149 145 161 442 1 150 145 161 443 1 150 146 151 444 1 150 146 152 445 1 150 146 153 446 1 151 146 152 447 1 151 146 153 448 1 152 146 153 449 2 145 150 146 450 2 146 151 170 451 2 146 152 183 452 1 60 157 161 453 1 60 157 162 454 1 60 157 163 455 1 161 157 162 456 1 161 157 163 457 1 162 157 163 458 1 167 160 168 459 1 167 160 178 460 1 167 160 202 461 1 168 160 178 462 1 168 160 202 463 1 178 160 202 464 2 145 161 157 465 2 157 162 194 466 2 159 167 160 467 2 49 168 160 468 1 151 170 176 469 1 151 170 177 470 1 151 170 211 471 1 176 170 177 472 1 176 170 211 473 1 177 170 211 474 1 177 171 178 475 1 177 171 179 476 1 177 171 180 477 1 178 171 179 478 1 178 171 180 479 1 179 171 180 480 2 169 176 170 481 2 170 177 171 482 2 160 178 171 483 2 171 180 208 484 1 12 181 185 485 1 12 181 186 486 1 12 181 197 487 1 185 181 186 488 1 185 181 197 489 1 186 181 197 490 1 186 182 187 491 1 186 182 188 492 1 186 182 189 493 1 187 182 188 494 1 187 182 189 495 1 188 182 189 496 1 152 183 189 497 1 152 183 190 498 1 152 183 201 499 1 189 183 190 500 1 189 183 201 501 1 190 183 201 502 1 77 184 190 503 1 77 184 191 504 1 77 184 192 505 1 190 184 191 506 1 190 184 192 507 1 191 184 192 508 2 181 186 182 509 2 182 187 206 510 2 111 188 182 511 2 182 189 183 512 2 183 190 184 513 1 96 193 197 514 1 96 193 198 515 1 96 193 199 516 1 197 193 198 517 1 197 193 199 518 1 198 193 199 519 1 162 194 199 520 1 162 194 200 521 1 162 194 209 522 1 199 194 200 523 1 199 194 209 524 1 200 194 209 525 1 200 195 201 526 1 200 195 202 527 1 200 195 203 528 1 201 195 202 529 1 201 195 203 530 1 202 195 203 531 1 130 196 203 532 1 130 196 204 533 1 130 196 214 534 1 203 196 204 535 1 203 196 214 536 1 204 196 214 537 2 181 197 193 538 2 122 198 193 539 2 193 199 194 540 2 194 200 195 541 2 183 201 195 542 2 160 202 195 543 2 195 203 196 544 2 85 204 196 545 1 209 205 210 546 1 209 205 211 547 1 209 205 212 548 1 210 205 211 549 1 210 205 212 550 1 211 205 212 551 1 139 206 187 552 1 139 206 212 553 1 139 206 213 554 1 187 206 212 555 1 187 206 213 556 1 212 206 213 557 1 213 207 214 558 1 213 207 215 559 1 213 207 216 560 1 214 207 215 561 1 214 207 216 562 1 215 207 216 563 1 102 208 191 564 1 102 208 180 565 1 102 208 215 566 1 180 208 215 567 1 180 208 191 568 1 191 208 215 569 2 194 209 205 570 2 100 210 205 571 2 170 211 205 572 2 205 212 206 573 2 206 213 207 574 2 196 214 207 575 2 207 215 208 576 2 136 216 207 Dihedrals 1 1 6 1 5 112 2 1 17 1 5 112 3 1 5 1 17 13 4 1 6 1 17 13 5 1 5 1 156 148 6 1 6 1 156 148 7 1 17 1 156 148 8 1 6 2 7 26 9 1 8 2 7 26 10 1 9 2 7 26 11 1 6 2 8 39 12 1 7 2 8 39 13 1 9 2 8 39 14 1 9 3 21 15 15 1 10 3 21 15 16 1 9 3 80 74 17 1 10 3 80 74 18 1 21 3 80 74 19 1 10 4 11 28 20 1 12 4 11 28 21 1 10 4 12 181 22 1 11 4 12 181 23 1 113 4 12 181 24 1 10 4 113 109 25 1 11 4 113 109 26 1 12 4 113 109 27 1 2 6 1 5 28 1 2 6 1 17 29 1 2 6 1 156 30 1 1 6 2 7 31 1 1 6 2 8 32 1 1 6 2 9 33 1 2 7 26 32 34 1 2 7 26 33 35 1 2 7 26 67 36 1 2 8 39 45 37 1 2 8 39 46 38 1 2 8 39 57 39 1 3 9 2 6 40 1 3 9 2 7 41 1 3 9 2 8 42 1 2 9 3 10 43 1 2 9 3 21 44 1 2 9 3 80 45 1 4 10 3 9 46 1 4 10 3 21 47 1 4 10 3 80 48 1 3 10 4 11 49 1 3 10 4 12 50 1 3 10 4 113 51 1 17 13 18 50 52 1 19 13 18 50 53 1 17 13 132 124 54 1 18 13 132 124 55 1 19 13 132 124 56 1 19 14 29 25 57 1 20 14 29 25 58 1 19 14 90 85 59 1 20 14 90 85 60 1 29 14 90 85 61 1 20 15 22 88 62 1 21 15 22 88 63 1 23 15 22 88 64 1 23 16 24 121 65 1 34 16 24 121 66 1 58 16 24 121 67 1 23 16 34 27 68 1 24 16 34 27 69 1 23 16 58 51 70 1 24 16 58 51 71 1 34 16 58 51 72 1 13 17 1 156 73 1 1 17 13 18 74 1 1 17 13 19 75 1 1 17 13 132 76 1 50 18 13 132 77 1 13 18 50 55 78 1 13 18 50 56 79 1 13 18 50 65 80 1 14 19 13 17 81 1 14 19 13 18 82 1 14 19 13 132 83 1 13 19 14 20 84 1 13 19 14 29 85 1 13 19 14 90 86 1 15 20 14 19 87 1 15 20 14 29 88 1 15 20 14 90 89 1 14 20 15 21 90 1 14 20 15 22 91 1 14 20 15 23 92 1 15 21 3 80 93 1 3 21 15 20 94 1 3 21 15 22 95 1 3 21 15 23 96 1 15 22 88 95 97 1 15 22 88 96 98 1 15 22 88 106 99 1 16 23 15 20 100 1 16 23 15 21 101 1 16 23 15 22 102 1 15 23 16 24 103 1 15 23 16 34 104 1 15 23 16 58 105 1 16 24 121 125 106 1 16 24 121 126 107 1 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