LAMMPS data file via write_data, version 2 Aug 2023, timestep = 812, units = real 352 atoms 9 atom types 288 bonds 6 bond types 400 angles 10 angle types 384 dihedrals 9 dihedral types -5.648633339569821 5.648633339569821 xlo xhi -7.405084582313718 7.405084582313718 ylo yhi -11.219092638691968 11.219092638691968 zlo zhi 0.015173487210558688 -0.012693307397864308 -0.028014206348609405 xy xz yz Atom Type Labels 1 hoy 2 h* 3 oc12 4 oc13 5 oc14 6 o* 7 sc2 8 sc3 9 ca+t Bond Type Labels 1 oc14-hoy 2 o*-h* 3 sc2-oc12 4 sc2-oc13 5 sc3-oc12 6 sc3-oc14 Angle Type Labels 1 h*-o*-h* 2 oc12-sc2-oc12 3 oc12-sc2-oc13 4 oc12-sc3-oc12 5 oc12-sc3-oc14 6 oc13-sc2-oc13 7 sc2-oc12-sc2 8 sc2-oc12-sc3 9 sc3-oc12-sc3 10 sc3-oc14-hoy Dihedral Type Labels 1 oc12-sc3-oc14-hoy 2 sc2-oc12-sc2-oc12 3 sc2-oc12-sc2-oc13 4 sc2-oc12-sc3-oc12 5 sc2-oc12-sc3-oc14 6 sc3-oc12-sc2-oc12 7 sc3-oc12-sc2-oc13 8 sc3-oc12-sc3-oc12 9 sc3-oc12-sc3-oc14 Improper Type Labels Masses 1 1.008 2 1.00797 3 15.9994 4 15.9994 5 15.9994 6 15.9994 7 28.086 8 28.086 9 40.08 Pair Coeffs # lj/class2/coul/long 1 0.013 1.098 2 0.013 1.098 3 0.09 3.65 4 0.05 3.65 5 0.05 3.65 6 0.26 3.61 7 0.08 4.2 8 0.08 4.2 9 0.24 3.7 Bond Coeffs # class2 1 0.945 495 0 0 2 0.97 563.28 -1428.22 1902.12 3 1.69 430 0 0 4 1.62 430 0 0 5 1.69 430 0 0 6 1.688 430 0 0 Angle Coeffs # class2 1 103.7 49.84 -11.6 -8 2 100.2 170 0 0 3 111.5 170 0 0 4 107 170 0 0 5 111 170 0 0 6 112.5 170 0 0 7 144 170 0 0 8 139 170 0 0 9 174.5 170 0 0 10 125 50 0 0 BondBond Coeffs 1 -9.5 0.97 0.97 2 0 1.69 1.69 3 0 1.69 1.62 4 0 1.69 1.69 5 0 1.69 1.688 6 0 1.62 1.62 7 0 1.69 1.69 8 0 1.69 1.69 9 0 1.69 1.69 10 0 0.945 1.688 BondAngle Coeffs 1 22.35 22.35 0.97 0.97 2 0 0 1.69 1.69 3 0 0 1.69 1.62 4 0 0 1.69 1.69 5 0 0 1.69 1.688 6 0 0 1.62 1.62 7 0 0 1.69 1.69 8 0 0 1.69 1.69 9 0 0 1.69 1.69 10 0 0 0.945 1.688 Dihedral Coeffs # class2 1 0 0 0 0 0 0 2 0 0 0 0 0 0 3 0 0 0 0 0 0 4 0 0 0 0 0 0 5 0 0 0 0 0 0 6 0 0 0 0 0 0 7 0 0 0 0 0 0 8 0 0 0 0 0 0 9 0 0 0 0 0 0 AngleAngleTorsion Coeffs 1 0 111 125 2 0 100.2 144 3 0 111.5 144 4 0 107 139 5 0 111 139 6 0 100.2 139 7 0 111.5 139 8 0 107 174.5 9 0 111 174.5 EndBondTorsion Coeffs 1 0 0 0 0 0 0 1.69 0.945 2 0 0 0 0 0 0 1.69 1.69 3 0 0 0 0 0 0 1.62 1.69 4 0 0 0 0 0 0 1.69 1.69 5 0 0 0 0 0 0 1.688 1.69 6 0 0 0 0 0 0 1.69 1.69 7 0 0 0 0 0 0 1.62 1.69 8 0 0 0 0 0 0 1.69 1.69 9 0 0 0 0 0 0 1.688 1.69 MiddleBondTorsion Coeffs 1 0 0 0 1.688 2 0 0 0 1.69 3 0 0 0 1.69 4 0 0 0 1.69 5 0 0 0 1.69 6 0 0 0 1.69 7 0 0 0 1.69 8 0 0 0 1.69 9 0 0 0 1.69 BondBond13 Coeffs 1 0 1.69 0.945 2 0 1.69 1.69 3 0 1.62 1.69 4 0 1.69 1.69 5 0 1.688 1.69 6 0 1.69 1.69 7 0 1.62 1.69 8 0 1.69 1.69 9 0 1.688 1.69 AngleTorsion Coeffs 1 0 0 0 0 0 0 111 125 2 0 0 0 0 0 0 100.2 144 3 0 0 0 0 0 0 111.5 144 4 0 0 0 0 0 0 107 139 5 0 0 0 0 0 0 111 139 6 0 0 0 0 0 0 100.2 139 7 0 0 0 0 0 0 111.5 139 8 0 0 0 0 0 0 107 174.5 9 0 0 0 0 0 0 111 174.5 Atoms # full 1 1 8 1 -0.5181004929894266 -5.17986545074993 -7.243005349293177 0 0 0 2 1 7 1 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-2.8000442349284555e-05 -3.926154739293974e-05 347 -0.00015110260638363045 -3.614701482241302e-05 7.290597839573953e-05 348 -2.3033814661675106e-05 -0.00016826757358860564 -0.00018731496851470897 351 -2.0888568069089646e-07 -9.607803364921417e-06 2.9133216124849988e-05 352 -8.426026105537452e-06 -9.502232155302382e-06 -1.7116922533911544e-05 Bonds 1 5 1 7 2 5 1 11 3 6 1 14 4 5 1 15 5 3 2 7 6 4 2 8 7 4 2 9 8 3 2 10 9 3 3 11 10 4 3 12 11 4 3 13 12 3 3 186 13 5 4 15 14 5 4 16 15 5 4 19 16 6 4 23 17 3 10 179 18 1 14 24 19 2 26 27 20 2 26 28 21 2 29 30 22 2 29 31 23 2 35 36 24 2 35 37 25 2 38 39 26 2 38 40 27 4 45 51 28 4 45 52 29 3 45 53 30 3 45 234 31 3 46 53 32 4 46 54 33 4 46 55 34 3 46 56 35 5 47 56 36 6 47 57 37 5 47 58 38 5 47 59 39 5 48 59 40 6 48 60 41 5 48 61 42 5 48 62 43 1 57 68 44 3 58 221 45 2 70 71 46 2 70 72 47 2 73 74 48 2 73 75 49 2 76 77 50 2 76 78 51 2 79 80 52 2 79 81 53 2 32 33 54 2 32 34 55 2 82 83 56 2 82 84 57 5 177 183 58 5 177 187 59 6 177 190 60 5 177 191 61 3 178 183 62 4 178 184 63 4 178 185 64 3 178 186 65 3 179 187 66 4 179 188 67 4 179 189 68 5 180 191 69 5 180 192 70 5 180 195 71 6 180 199 72 1 190 200 73 2 202 203 74 2 202 204 75 2 205 206 76 2 205 207 77 2 211 212 78 2 211 213 79 2 214 215 80 2 214 216 81 4 221 227 82 4 221 228 83 3 221 229 84 3 222 229 85 4 222 230 86 4 222 231 87 3 222 232 88 5 223 232 89 6 223 233 90 5 223 234 91 5 223 235 92 5 224 235 93 6 224 236 94 5 224 237 95 5 224 238 96 1 233 244 97 2 246 247 98 2 246 248 99 2 249 250 100 2 249 251 101 2 252 253 102 2 252 254 103 2 255 256 104 2 255 257 105 2 208 209 106 2 208 210 107 2 258 259 108 2 258 260 109 3 5 16 110 4 5 17 111 4 5 18 112 3 5 198 113 3 6 19 114 4 6 20 115 4 6 21 116 3 6 22 117 3 22 181 118 1 23 25 119 3 49 62 120 4 49 63 121 4 49 64 122 3 49 65 123 3 50 65 124 4 50 66 125 4 50 67 126 3 50 237 127 1 60 69 128 3 61 226 129 3 89 95 130 4 89 96 131 4 89 97 132 3 89 98 133 3 90 100 134 4 90 101 135 4 90 102 136 3 90 271 137 3 95 266 138 1 99 112 139 3 133 139 140 4 133 140 141 4 133 141 142 3 133 142 143 3 134 142 144 4 134 143 145 4 134 144 146 3 134 145 147 5 139 311 148 1 146 156 149 3 181 192 150 4 181 193 151 4 181 194 152 3 182 195 153 4 182 196 154 4 182 197 155 3 182 198 156 1 199 201 157 3 225 238 158 4 225 239 159 4 225 240 160 3 225 241 161 3 226 241 162 4 226 242 163 4 226 243 164 1 236 245 165 3 265 271 166 4 265 272 167 4 265 273 168 3 265 274 169 3 266 276 170 4 266 277 171 4 266 278 172 1 275 288 173 3 309 315 174 4 309 316 175 4 309 317 176 3 309 318 177 3 310 318 178 4 310 319 179 4 310 320 180 3 310 321 181 1 322 332 182 2 117 118 183 2 117 119 184 2 161 162 185 2 161 163 186 5 91 98 187 6 91 99 188 5 91 100 189 5 91 103 190 5 92 103 191 6 92 104 192 5 92 105 193 5 92 108 194 3 93 108 195 3 93 109 196 4 93 110 197 4 93 111 198 3 94 105 199 4 94 106 200 4 94 107 201 3 94 285 202 1 104 113 203 3 109 270 204 2 114 115 205 2 114 116 206 2 120 121 207 2 120 122 208 2 123 124 209 2 123 125 210 2 126 127 211 2 126 128 212 5 135 145 213 6 135 146 214 5 135 147 215 5 135 315 216 5 136 147 217 6 136 148 218 5 136 149 219 5 136 331 220 3 137 149 221 4 137 150 222 4 137 151 223 3 137 152 224 3 138 152 225 4 138 153 226 4 138 154 227 3 138 155 228 1 148 157 229 5 155 312 230 2 158 159 231 2 158 160 232 2 164 165 233 2 164 166 234 2 167 168 235 2 167 169 236 2 170 171 237 2 170 172 238 2 293 294 239 2 293 295 240 2 337 338 241 2 337 339 242 5 267 274 243 6 267 275 244 5 267 276 245 5 267 279 246 5 268 279 247 6 268 280 248 5 268 281 249 5 268 284 250 3 269 284 251 3 269 285 252 4 269 286 253 4 269 287 254 3 270 281 255 4 270 282 256 4 270 283 257 1 280 289 258 2 290 291 259 2 290 292 260 2 296 297 261 2 296 298 262 2 299 300 263 2 299 301 264 2 302 303 265 2 302 304 266 5 311 321 267 6 311 322 268 5 311 323 269 5 312 323 270 6 312 324 271 5 312 325 272 3 313 325 273 4 313 326 274 4 313 327 275 3 313 328 276 3 314 328 277 4 314 329 278 4 314 330 279 3 314 331 280 1 324 333 281 2 334 335 282 2 334 336 283 2 340 341 284 2 340 342 285 2 343 344 286 2 343 345 287 2 346 347 288 2 346 348 Angles 1 4 7 1 11 2 5 7 1 14 3 4 7 1 15 4 5 11 1 14 5 4 11 1 15 6 5 14 1 15 7 3 7 2 8 8 3 7 2 9 9 2 7 2 10 10 6 8 2 9 11 3 8 2 10 12 3 9 2 10 13 3 11 3 12 14 3 11 3 13 15 2 11 3 186 16 6 12 3 13 17 3 12 3 186 18 3 13 3 186 19 4 15 4 16 20 4 15 4 19 21 5 15 4 23 22 4 16 4 19 23 5 16 4 23 24 5 19 4 23 25 8 1 7 2 26 7 2 10 179 27 8 1 11 3 28 10 1 14 24 29 9 1 15 4 30 1 27 26 28 31 1 30 29 31 32 1 36 35 37 33 1 39 38 40 34 6 51 45 52 35 3 51 45 53 36 3 51 45 234 37 3 52 45 53 38 3 52 45 234 39 2 53 45 234 40 3 53 46 54 41 3 53 46 55 42 2 53 46 56 43 6 54 46 55 44 3 54 46 56 45 3 55 46 56 46 5 56 47 57 47 4 56 47 58 48 4 56 47 59 49 5 57 47 58 50 5 57 47 59 51 4 58 47 59 52 5 59 48 60 53 4 59 48 61 54 4 59 48 62 55 5 60 48 61 56 5 60 48 62 57 4 61 48 62 58 7 45 53 46 59 8 46 56 47 60 10 47 57 68 61 8 47 58 221 62 9 47 59 48 63 1 71 70 72 64 1 74 73 75 65 1 77 76 78 66 1 80 79 81 67 1 33 32 34 68 1 83 82 84 69 4 183 177 187 70 5 183 177 190 71 4 183 177 191 72 5 187 177 190 73 4 187 177 191 74 5 190 177 191 75 3 183 178 184 76 3 183 178 185 77 2 183 178 186 78 6 184 178 185 79 3 184 178 186 80 3 185 178 186 81 2 10 179 187 82 3 10 179 188 83 3 10 179 189 84 3 187 179 188 85 3 187 179 189 86 6 188 179 189 87 4 191 180 192 88 4 191 180 195 89 5 191 180 199 90 4 192 180 195 91 5 192 180 199 92 5 195 180 199 93 8 177 183 178 94 7 3 186 178 95 8 177 187 179 96 10 177 190 200 97 9 177 191 180 98 1 203 202 204 99 1 206 205 207 100 1 212 211 213 101 1 215 214 216 102 3 58 221 227 103 3 58 221 228 104 2 58 221 229 105 6 227 221 228 106 3 227 221 229 107 3 228 221 229 108 3 229 222 230 109 3 229 222 231 110 2 229 222 232 111 6 230 222 231 112 3 230 222 232 113 3 231 222 232 114 5 232 223 233 115 4 232 223 234 116 4 232 223 235 117 5 233 223 234 118 5 233 223 235 119 4 234 223 235 120 5 235 224 236 121 4 235 224 237 122 4 235 224 238 123 5 236 224 237 124 5 236 224 238 125 4 237 224 238 126 7 221 229 222 127 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