LAMMPS data file via write_data, version 2 Aug 2023, timestep = 1739, units = real 324 atoms 4 atom types 144 bonds 1 bond types 216 angles 1 angle types -6.10564842321779 6.10564842321779 xlo xhi -7.064978407080468 7.064978407080468 ylo yhi -12.472718022323503 12.472718022323503 zlo zhi -6.093516166818863e-05 -0.09895772105146575 6.446730572166384e-05 xy xz yz Atom Type Labels 1 IOC1 2 IOC2 3 ISC1 4 ICA_S Bond Type Labels 1 ISC1-IOC1 Angle Type Labels 1 IOC1-ISC1-IOC1 Dihedral Type Labels Improper Type Labels Masses 1 15.9994 2 15.9994 3 28.086 4 40.08 Pair Coeffs # lj/cut/coul/long 1 0.08 2.80633 2 0.08 3.11815 3 0.47 4.00904 4 0.28 2.98451 Bond Coeffs # harmonic 1 250 1.68 Angle Coeffs # charmm 1 160 109.5 0 0 Atoms # full 1 1 4 1.5 5.379793534021694 -3.8560498644749637 -9.573577549990212 0 0 0 7 1 4 1.5 -2.9946448681233253 -3.8574805667291954 -12.077803642288078 0 0 0 10 1 4 1.5 -5.8953057210467135 -2.1591284135405777 -6.348643699990627 1 0 0 13 1 4 1.5 2.5306381406800575 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251 323 44 1 251 324 45 1 254 265 46 1 254 268 47 1 254 274 48 1 254 301 49 1 52 90 50 1 20 39 51 1 20 66 52 1 20 125 53 1 20 148 54 1 23 35 55 1 23 37 56 1 23 41 57 1 23 153 58 1 26 99 59 1 26 124 60 1 26 128 61 1 26 156 62 1 29 96 63 1 50 96 64 1 55 96 65 1 69 96 66 1 90 110 67 1 90 121 68 1 90 142 69 1 93 104 70 1 93 107 71 1 93 113 72 1 93 140 73 1 214 252 74 1 182 201 75 1 182 228 76 1 182 287 77 1 182 310 78 1 185 197 79 1 185 199 80 1 185 203 81 1 185 315 82 1 188 261 83 1 188 286 84 1 188 290 85 1 188 318 86 1 191 258 87 1 212 258 88 1 217 258 89 1 231 258 90 1 252 272 91 1 252 283 92 1 252 304 93 1 255 266 94 1 255 269 95 1 255 275 96 1 255 302 97 1 53 91 98 1 21 40 99 1 21 67 100 1 21 126 101 1 21 149 102 1 24 36 103 1 24 38 104 1 24 42 105 1 24 154 106 1 27 129 107 1 27 157 108 1 27 158 109 1 27 159 110 1 30 97 111 1 51 97 112 1 56 97 113 1 70 97 114 1 91 111 115 1 91 122 116 1 91 143 117 1 94 105 118 1 94 108 119 1 94 114 120 1 94 141 121 1 215 253 122 1 183 202 123 1 183 229 124 1 183 288 125 1 183 311 126 1 186 198 127 1 186 200 128 1 186 204 129 1 186 316 130 1 189 291 131 1 189 319 132 1 189 320 133 1 189 321 134 1 192 259 135 1 213 259 136 1 218 259 137 1 232 259 138 1 253 273 139 1 253 284 140 1 253 305 141 1 256 267 142 1 256 270 143 1 256 276 144 1 256 303 Angles 1 1 144 19 145 2 1 144 19 146 3 1 144 19 147 4 1 145 19 146 5 1 145 19 147 6 1 146 19 147 7 1 34 22 150 8 1 34 22 151 9 1 34 22 152 10 1 150 22 151 11 1 150 22 152 12 1 151 22 152 13 1 98 25 123 14 1 98 25 127 15 1 98 25 155 16 1 123 25 127 17 1 123 25 155 18 1 127 25 155 19 1 109 89 160 20 1 109 89 161 21 1 109 89 162 22 1 160 89 161 23 1 160 89 162 24 1 161 89 162 25 1 103 92 106 26 1 103 92 112 27 1 103 92 139 28 1 106 92 112 29 1 106 92 139 30 1 112 92 139 31 1 28 95 49 32 1 28 95 54 33 1 28 95 68 34 1 49 95 54 35 1 49 95 68 36 1 54 95 68 37 1 306 181 307 38 1 306 181 308 39 1 306 181 309 40 1 307 181 308 41 1 307 181 309 42 1 308 181 309 43 1 196 184 312 44 1 196 184 313 45 1 196 184 314 46 1 312 184 313 47 1 312 184 314 48 1 313 184 314 49 1 260 187 285 50 1 260 187 289 51 1 260 187 317 52 1 285 187 289 53 1 285 187 317 54 1 289 187 317 55 1 271 251 322 56 1 271 251 323 57 1 271 251 324 58 1 322 251 323 59 1 322 251 324 60 1 323 251 324 61 1 265 254 268 62 1 265 254 274 63 1 265 254 301 64 1 268 254 274 65 1 268 254 301 66 1 274 254 301 67 1 190 257 211 68 1 190 257 216 69 1 190 257 230 70 1 211 257 216 71 1 211 257 230 72 1 216 257 230 73 1 39 20 66 74 1 39 20 125 75 1 39 20 148 76 1 66 20 125 77 1 66 20 148 78 1 125 20 148 79 1 35 23 37 80 1 35 23 41 81 1 35 23 153 82 1 37 23 41 83 1 37 23 153 84 1 41 23 153 85 1 99 26 124 86 1 99 26 128 87 1 99 26 156 88 1 124 26 128 89 1 124 26 156 90 1 128 26 156 91 1 52 90 110 92 1 52 90 121 93 1 52 90 142 94 1 110 90 121 95 1 110 90 142 96 1 121 90 142 97 1 104 93 107 98 1 104 93 113 99 1 104 93 140 100 1 107 93 113 101 1 107 93 140 102 1 113 93 140 103 1 29 96 50 104 1 29 96 55 105 1 29 96 69 106 1 50 96 55 107 1 50 96 69 108 1 55 96 69 109 1 201 182 228 110 1 201 182 287 111 1 201 182 310 112 1 228 182 287 113 1 228 182 310 114 1 287 182 310 115 1 197 185 199 116 1 197 185 203 117 1 197 185 315 118 1 199 185 203 119 1 199 185 315 120 1 203 185 315 121 1 261 188 286 122 1 261 188 290 123 1 261 188 318 124 1 286 188 290 125 1 286 188 318 126 1 290 188 318 127 1 214 252 272 128 1 214 252 283 129 1 214 252 304 130 1 272 252 283 131 1 272 252 304 132 1 283 252 304 133 1 266 255 269 134 1 266 255 275 135 1 266 255 302 136 1 269 255 275 137 1 269 255 302 138 1 275 255 302 139 1 191 258 212 140 1 191 258 217 141 1 191 258 231 142 1 212 258 217 143 1 212 258 231 144 1 217 258 231 145 1 40 21 67 146 1 40 21 126 147 1 40 21 149 148 1 67 21 126 149 1 67 21 149 150 1 126 21 149 151 1 36 24 38 152 1 36 24 42 153 1 36 24 154 154 1 38 24 42 155 1 38 24 154 156 1 42 24 154 157 1 129 27 157 158 1 129 27 158 159 1 129 27 159 160 1 157 27 158 161 1 157 27 159 162 1 158 27 159 163 1 53 91 111 164 1 53 91 122 165 1 53 91 143 166 1 111 91 122 167 1 111 91 143 168 1 122 91 143 169 1 105 94 108 170 1 105 94 114 171 1 105 94 141 172 1 108 94 114 173 1 108 94 141 174 1 114 94 141 175 1 30 97 51 176 1 30 97 56 177 1 30 97 70 178 1 51 97 56 179 1 51 97 70 180 1 56 97 70 181 1 202 183 229 182 1 202 183 288 183 1 202 183 311 184 1 229 183 288 185 1 229 183 311 186 1 288 183 311 187 1 198 186 200 188 1 198 186 204 189 1 198 186 316 190 1 200 186 204 191 1 200 186 316 192 1 204 186 316 193 1 291 189 319 194 1 291 189 320 195 1 291 189 321 196 1 319 189 320 197 1 319 189 321 198 1 320 189 321 199 1 215 253 273 200 1 215 253 284 201 1 215 253 305 202 1 273 253 284 203 1 273 253 305 204 1 284 253 305 205 1 267 256 270 206 1 267 256 276 207 1 267 256 303 208 1 270 256 276 209 1 270 256 303 210 1 276 256 303 211 1 192 259 213 212 1 192 259 218 213 1 192 259 232 214 1 213 259 218 215 1 213 259 232 216 1 218 259 232