LAMMPS data file via write_data, version 2 Aug 2023, timestep = 21491, units = real 576 atoms 4 atom types 864 bonds 2 bond types 3024 angles 5 angle types 3456 dihedrals 2 dihedral types -8.641876835416406 8.641876835416406 xlo xhi -7.948278268424666 7.948278268424666 ylo yhi -7.442583188350188 7.442583188350188 zlo zhi 0.042106665494082346 -0.3191716434850858 -0.37681689833366544 xy xz yz Atom Type Labels 1 LI 2 OCO1 3 OCO2 4 COO Bond Type Labels 1 COO-OCO1 2 COO-OCO2 Angle Type Labels 1 COO-OCO1-COO 2 COO-OCO2-COO 3 OCO1-COO-OCO1 4 OCO1-COO-OCO2 5 OCO2-COO-OCO2 Dihedral Type Labels 1 COO-OCO1-COO-OCO1 2 COO-OCO2-COO-OCO2 Improper Type Labels Masses 1 6.941 2 15.9994 3 15.9994 4 58.9332 Pair Coeffs # lj/cut/coul/long 1 0.035 1.54125 2 0.21 2.98451 3 0.21 2.98451 4 0.04 4.00904 Bond Coeffs # harmonic 1 500 2.05 2 500 2.05 Angle Coeffs # charmm 1 94.5 120 0 0 2 94.5 120 0 0 3 94.153 120 0 0 4 85.847 0 0 0 5 94.5 120 0 0 Dihedral Coeffs # charmm 1 0 2 180 0 2 0 2 180 0 Atoms # full 4 1 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121 81 2 108 122 82 1 108 123 83 1 108 124 84 2 108 398 85 1 123 389 86 1 189 457 87 2 95 361 88 2 95 362 89 2 96 362 90 2 96 457 91 2 191 457 92 2 191 458 93 1 93 272 94 1 93 361 95 2 293 301 96 2 293 302 97 1 293 303 98 1 293 304 99 2 293 305 100 2 294 302 101 1 294 304 102 2 294 306 103 2 294 397 104 1 294 399 105 1 370 457 106 2 389 397 107 2 389 398 108 1 389 399 109 1 389 400 110 2 389 401 111 2 371 556 112 1 373 556 113 2 306 391 114 1 296 304 115 2 296 305 116 2 296 306 117 1 296 307 118 1 296 308 119 2 296 310 120 1 297 307 121 2 297 309 122 2 297 310 123 1 297 311 124 1 297 312 125 2 297 313 126 1 298 308 127 2 298 310 128 1 298 312 129 2 298 314 130 2 298 405 131 1 298 407 132 1 300 312 133 2 300 313 134 2 300 314 135 1 300 315 136 1 300 316 137 1 308 391 138 2 314 395 139 1 316 395 140 1 378 461 141 1 391 399 142 2 391 401 143 1 391 403 144 2 391 405 145 1 392 400 146 2 392 401 147 2 392 402 148 1 392 403 149 1 392 404 150 2 392 406 151 1 393 403 152 2 393 405 153 2 393 406 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103 94 2 8 22 9 95 2 8 22 10 96 2 9 22 10 97 1 73 81 74 98 1 73 81 75 99 1 74 81 75 100 1 74 82 76 101 1 74 82 169 102 1 76 82 169 103 1 75 86 76 104 1 75 86 78 105 1 76 86 78 106 1 77 89 78 107 1 77 89 79 108 1 78 89 79 109 1 78 90 80 110 1 78 90 173 111 1 80 90 173 112 5 109 101 110 113 4 109 101 111 114 4 109 101 112 115 5 109 101 113 116 4 109 101 411 117 4 110 101 111 118 4 110 101 112 119 5 110 101 113 120 4 110 101 411 121 3 111 101 112 122 4 111 101 113 123 3 111 101 411 124 4 112 101 113 125 3 112 101 411 126 4 113 101 411 127 4 18 103 20 128 4 18 103 111 129 5 18 103 113 130 4 18 103 115 131 5 18 103 117 132 3 20 103 111 133 4 20 103 113 134 3 20 103 115 135 4 20 103 117 136 4 111 103 113 137 3 111 103 115 138 4 111 103 117 139 4 113 103 115 140 5 113 103 117 141 4 115 103 117 142 4 112 104 113 143 4 112 104 114 144 3 112 104 115 145 3 112 104 116 146 4 112 104 118 147 5 113 104 114 148 4 113 104 115 149 4 113 104 116 150 5 113 104 118 151 4 114 104 115 152 4 114 104 116 153 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