LAMMPS data file via write_data, version 2 Aug 2023, timestep = 370, units = real 216 atoms 2 atom types 288 bonds 1 bond types 576 angles 2 angle types 864 dihedrals 1 dihedral types -7.379234962128773 7.379234962128773 xlo xhi -8.521036532514303 8.521036532514303 ylo yhi -5.333357983890152 5.333357983890152 zlo zhi 0.0007922487489675005 0.00024249150197910144 -0.00012209420564359905 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 Coeffs 1 0 1.68 1.68 AngleTorsion Coeffs 1 0 0 0 0 0 0 109.5 149 Atoms # full 1 1 2 1.1 -6.068388687666589 -6.251410600549718 5.333312703367716 0 0 -1 3 1 2 1.1 -3.6087636383458803 -6.530301393623595 -1.7778466755344806 0 0 0 4 1 2 1.1 -2.6205115509553067 -4.260493446259416 -3.5556129770684937 0 0 0 5 1 2 1.1 -3.608500968596316 -1.9909100424356083 5.333312348437237 0 0 -1 6 1 2 1.1 -1.1488765516625357 -2.2697646592034104 -1.777850266533863 0 0 0 7 1 1 -0.55 -7.063891185795295 -6.744717519012494 4.176010129648287 0 0 -1 8 1 1 -0.55 -4.6041305794666805 -6.037124599876158 4.712848068162367 0 0 -1 9 1 1 -0.55 -6.615122800048054 -4.8760339389253495 -4.712945960570591 0 0 0 10 1 1 -0.55 -5.998140738566928 -7.3600591486836455 -4.176087145302617 0 0 0 11 1 1 -0.55 -4.155303755258812 -7.90551940111512 -2.3984092506864685 0 0 0 12 1 1 -0.55 -3.538253303113438 -5.421380597344657 -2.9350379127350323 0 0 0 13 1 1 -0.55 -3.538245405489903 -3.0995867287346863 -4.176116481889534 0 0 0 14 1 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148 161 122 1 148 189 123 1 149 157 124 1 149 158 125 1 149 159 126 1 149 160 127 1 150 161 128 1 150 162 129 1 158 164 130 1 162 200 131 1 181 187 132 1 181 188 133 1 181 189 134 1 181 190 135 1 183 191 136 1 183 192 137 1 184 192 138 1 184 193 139 1 184 197 140 1 185 193 141 1 185 194 142 1 185 195 143 1 185 196 144 1 194 200 145 1 74 82 146 1 74 83 147 1 74 104 148 1 182 190 149 1 182 191 150 1 182 212 151 1 128 136 152 1 128 137 153 1 128 198 154 1 164 172 155 1 164 173 156 1 20 28 157 1 20 29 158 1 20 90 159 1 56 64 160 1 56 65 161 1 19 25 162 1 19 26 163 1 19 27 164 1 19 28 165 1 21 29 166 1 21 30 167 1 21 134 168 1 21 169 169 1 22 30 170 1 22 31 171 1 22 35 172 1 22 63 173 1 23 31 174 1 23 32 175 1 23 33 176 1 23 34 177 1 24 35 178 1 24 36 179 1 24 142 180 1 24 177 181 1 25 201 182 1 26 129 183 1 27 94 184 1 33 204 185 1 34 132 186 1 36 38 187 1 55 61 188 1 55 62 189 1 55 63 190 1 55 64 191 1 61 129 192 1 96 107 193 1 96 108 194 1 96 141 195 1 96 214 196 1 106 204 197 1 127 133 198 1 127 134 199 1 127 135 200 1 127 136 201 1 129 137 202 1 129 138 203 1 130 138 204 1 130 139 205 1 130 143 206 1 130 171 207 1 131 139 208 1 131 140 209 1 131 141 210 1 131 142 211 1 132 143 212 1 132 144 213 1 135 202 214 1 144 146 215 1 163 169 216 1 163 170 217 1 163 171 218 1 163 172 219 1 204 215 220 1 204 216 221 1 200 208 222 1 200 209 223 1 92 100 224 1 92 101 225 1 57 65 226 1 57 66 227 1 57 170 228 1 57 205 229 1 58 66 230 1 58 67 231 1 58 71 232 1 58 99 233 1 59 67 234 1 59 68 235 1 59 69 236 1 59 70 237 1 60 71 238 1 60 72 239 1 60 178 240 1 60 213 241 1 62 165 242 1 69 132 243 1 70 168 244 1 72 74 245 1 91 97 246 1 91 98 247 1 91 99 248 1 91 100 249 1 93 101 250 1 93 102 251 1 93 133 252 1 93 206 253 1 94 102 254 1 94 103 255 1 94 107 256 1 95 103 257 1 95 104 258 1 95 105 259 1 95 106 260 1 97 165 261 1 98 201 262 1 105 168 263 1 165 173 264 1 165 174 265 1 166 174 266 1 166 175 267 1 166 179 268 1 166 207 269 1 167 175 270 1 167 176 271 1 167 177 272 1 167 178 273 1 168 179 274 1 168 180 275 1 180 182 276 1 199 205 277 1 199 206 278 1 199 207 279 1 199 208 280 1 201 209 281 1 201 210 282 1 202 210 283 1 202 211 284 1 202 215 285 1 203 211 286 1 203 212 287 1 203 213 288 1 203 214 Angles 1 1 7 1 8 2 1 7 1 9 3 1 7 1 10 4 1 8 1 9 5 1 8 1 10 6 1 9 1 10 7 1 11 3 12 8 1 11 3 116 9 1 11 3 151 10 1 12 3 116 11 1 12 3 151 12 1 116 3 151 13 1 12 4 13 14 1 12 4 17 15 1 12 4 45 16 1 13 4 17 17 1 13 4 45 18 1 17 4 45 19 1 13 5 14 20 1 13 5 15 21 1 13 5 16 22 1 14 5 15 23 1 14 5 16 24 1 15 5 16 25 1 17 6 18 26 1 17 6 124 27 1 17 6 159 28 1 18 6 124 29 1 18 6 159 30 1 124 6 159 31 2 1 7 183 32 2 1 8 111 33 2 1 9 76 34 2 1 10 2 35 2 2 11 3 36 2 3 12 4 37 2 4 13 5 38 2 5 14 20 39 2 5 15 186 40 2 5 16 114 41 2 4 17 6 42 2 6 18 56 43 1 43 37 44 44 1 43 37 45 45 1 43 37 46 46 1 44 37 45 47 1 44 37 46 48 1 45 37 46 49 2 37 43 111 50 2 4 45 37 51 2 37 46 38 52 1 89 78 90 53 1 89 78 196 54 1 89 78 123 55 1 90 78 196 56 1 90 78 123 57 1 123 78 196 58 2 77 88 186 59 2 76 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172 164 173 301 1 14 20 28 302 1 14 20 29 303 1 14 20 90 304 1 28 20 29 305 1 28 20 90 306 1 29 20 90 307 1 18 56 50 308 1 18 56 64 309 1 18 56 65 310 1 50 56 64 311 1 50 56 65 312 1 64 56 65 313 1 25 19 26 314 1 25 19 27 315 1 25 19 28 316 1 26 19 27 317 1 26 19 28 318 1 27 19 28 319 1 29 21 30 320 1 29 21 134 321 1 29 21 169 322 1 30 21 134 323 1 30 21 169 324 1 134 21 169 325 1 30 22 31 326 1 30 22 35 327 1 30 22 63 328 1 31 22 35 329 1 31 22 63 330 1 35 22 63 331 1 31 23 32 332 1 31 23 33 333 1 31 23 34 334 1 32 23 33 335 1 32 23 34 336 1 33 23 34 337 1 35 24 36 338 1 35 24 142 339 1 35 24 177 340 1 36 24 142 341 1 36 24 177 342 1 142 24 177 343 2 19 25 201 344 2 19 26 129 345 2 19 27 94 346 2 19 28 20 347 2 20 29 21 348 2 21 30 22 349 2 22 31 23 350 2 2 32 23 351 2 23 33 204 352 2 23 34 132 353 2 22 35 24 354 2 24 36 38 355 1 61 55 62 356 1 61 55 63 357 1 61 55 64 358 1 62 55 63 359 1 62 55 64 360 1 63 55 64 361 2 55 61 129 362 2 22 63 55 363 2 55 64 56 364 1 107 96 108 365 1 107 96 214 366 1 107 96 141 367 1 108 96 214 368 1 108 96 141 369 1 141 96 214 370 2 95 106 204 371 2 94 107 96 372 2 2 108 96 373 1 133 127 134 374 1 133 127 135 375 1 133 127 136 376 1 134 127 135 377 1 134 127 136 378 1 135 127 136 379 1 26 129 61 380 1 26 129 137 381 1 26 129 138 382 1 61 129 137 383 1 61 129 138 384 1 137 129 138 385 1 138 130 139 386 1 138 130 143 387 1 138 130 171 388 1 139 130 143 389 1 139 130 171 390 1 143 130 171 391 1 139 131 140 392 1 139 131 141 393 1 139 131 142 394 1 140 131 141 395 1 140 131 142 396 1 141 131 142 397 1 34 132 69 398 1 34 132 143 399 1 34 132 144 400 1 69 132 143 401 1 69 132 144 402 1 143 132 144 403 2 93 133 127 404 2 21 134 127 405 2 127 135 202 406 2 127 136 128 407 2 128 137 129 408 2 129 138 130 409 2 130 139 131 410 2 110 140 131 411 2 96 141 131 412 2 24 142 131 413 2 130 143 132 414 2 132 144 146 415 1 169 163 170 416 1 169 163 171 417 1 169 163 172 418 1 170 163 171 419 1 170 163 172 420 1 171 163 172 421 2 21 169 163 422 2 130 171 163 423 2 163 172 164 424 1 33 204 106 425 1 33 204 215 426 1 33 204 216 427 1 106 204 215 428 1 106 204 216 429 1 215 204 216 430 2 96 214 203 431 2 202 215 204 432 2 110 216 204 433 1 162 200 194 434 1 162 200 208 435 1 162 200 209 436 1 194 200 208 437 1 194 200 209 438 1 208 200 209 439 1 54 92 86 440 1 54 92 100 441 1 54 92 101 442 1 86 92 100 443 1 86 92 101 444 1 100 92 101 445 1 65 57 66 446 1 65 57 170 447 1 65 57 205 448 1 66 57 170 449 1 66 57 205 450 1 170 57 205 451 1 66 58 67 452 1 66 58 71 453 1 66 58 99 454 1 67 58 71 455 1 67 58 99 456 1 71 58 99 457 1 67 59 68 458 1 67 59 69 459 1 67 59 70 460 1 68 59 69 461 1 68 59 70 462 1 69 59 70 463 1 71 60 72 464 1 71 60 178 465 1 71 60 213 466 1 72 60 178 467 1 72 60 213 468 1 178 60 213 469 2 55 62 165 470 2 56 65 57 471 2 57 66 58 472 2 58 67 59 473 2 38 68 59 474 2 59 69 132 475 2 59 70 168 476 2 58 71 60 477 2 60 72 74 478 1 97 91 98 479 1 97 91 99 480 1 97 91 100 481 1 98 91 99 482 1 98 91 100 483 1 99 91 100 484 1 101 93 102 485 1 101 93 206 486 1 101 93 133 487 1 102 93 206 488 1 102 93 133 489 1 133 93 206 490 1 27 94 102 491 1 27 94 103 492 1 27 94 107 493 1 102 94 103 494 1 102 94 107 495 1 103 94 107 496 1 103 95 104 497 1 103 95 105 498 1 103 95 106 499 1 104 95 105 500 1 104 95 106 501 1 105 95 106 502 2 91 97 165 503 2 91 98 201 504 2 58 99 91 505 2 91 100 92 506 2 92 101 93 507 2 93 102 94 508 2 94 103 95 509 2 74 104 95 510 2 95 105 168 511 1 62 165 97 512 1 62 165 173 513 1 62 165 174 514 1 97 165 173 515 1 97 165 174 516 1 173 165 174 517 1 174 166 175 518 1 174 166 179 519 1 174 166 207 520 1 175 166 179 521 1 175 166 207 522 1 179 166 207 523 1 175 167 176 524 1 175 167 177 525 1 175 167 178 526 1 176 167 177 527 1 176 167 178 528 1 177 167 178 529 1 70 168 105 530 1 70 168 179 531 1 70 168 180 532 1 105 168 179 533 1 105 168 180 534 1 179 168 180 535 2 57 170 163 536 2 164 173 165 537 2 165 174 166 538 2 166 175 167 539 2 146 176 167 540 2 24 177 167 541 2 60 178 167 542 2 166 179 168 543 2 168 180 182 544 1 205 199 206 545 1 205 199 207 546 1 205 199 208 547 1 206 199 207 548 1 206 199 208 549 1 207 199 208 550 1 25 201 98 551 1 25 201 209 552 1 25 201 210 553 1 98 201 209 554 1 98 201 210 555 1 209 201 210 556 1 135 202 210 557 1 135 202 211 558 1 135 202 215 559 1 210 202 211 560 1 210 202 215 561 1 211 202 215 562 1 211 203 212 563 1 211 203 213 564 1 211 203 214 565 1 212 203 213 566 1 212 203 214 567 1 213 203 214 568 2 57 205 199 569 2 93 206 199 570 2 166 207 199 571 2 199 208 200 572 2 200 209 201 573 2 201 210 202 574 2 202 211 203 575 2 182 212 203 576 2 60 213 203 Dihedrals 1 1 8 1 7 183 2 1 9 1 7 183 3 1 10 1 7 183 4 1 7 1 8 111 5 1 9 1 8 111 6 1 10 1 8 111 7 1 7 1 9 76 8 1 8 1 9 76 9 1 10 1 9 76 10 1 11 3 116 109 11 1 12 3 116 109 12 1 11 3 151 145 13 1 12 3 151 145 14 1 116 3 151 145 15 1 12 4 45 37 16 1 13 4 45 37 17 1 17 4 45 37 18 1 13 5 14 20 19 1 15 5 14 20 20 1 16 5 14 20 21 1 13 5 15 186 22 1 14 5 15 186 23 1 16 5 15 186 24 1 13 5 16 114 25 1 14 5 16 114 26 1 15 5 16 114 27 1 17 6 18 56 28 1 17 6 124 113 29 1 18 6 124 113 30 1 17 6 159 149 31 1 18 6 159 149 32 1 124 6 159 149 33 1 1 7 183 80 34 1 1 7 183 191 35 1 1 7 183 192 36 1 1 8 111 43 37 1 1 8 111 119 38 1 1 8 111 120 39 1 1 9 76 84 40 1 1 9 76 85 41 1 1 9 76 89 42 1 2 10 1 7 43 1 2 10 1 8 44 1 2 10 1 9 45 1 1 10 2 11 46 1 1 10 2 32 47 1 1 10 2 108 48 1 3 11 2 10 49 1 3 11 2 32 50 1 3 11 2 108 51 1 2 11 3 12 52 1 2 11 3 116 53 1 2 11 3 151 54 1 4 12 3 11 55 1 4 12 3 116 56 1 4 12 3 151 57 1 3 12 4 13 58 1 3 12 4 17 59 1 3 12 4 45 60 1 5 13 4 12 61 1 5 13 4 17 62 1 5 13 4 45 63 1 4 13 5 14 64 1 4 13 5 15 65 1 4 13 5 16 66 1 5 14 20 28 67 1 5 14 20 29 68 1 5 14 20 90 69 1 5 15 186 88 70 1 5 15 186 197 71 1 5 15 186 198 72 1 5 16 114 51 73 1 5 16 114 125 74 1 5 16 114 126 75 1 6 17 4 12 76 1 6 17 4 13 77 1 6 17 4 45 78 1 4 17 6 18 79 1 4 17 6 124 80 1 4 17 6 159 81 1 56 18 6 124 82 1 56 18 6 159 83 1 6 18 56 50 84 1 6 18 56 64 85 1 6 18 56 65 86 1 44 37 43 111 87 1 45 37 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