LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 8 642 atoms 19 atom types 652 bonds 39 bond types 1181 angles 92 angle types 1741 dihedrals 154 dihedral types 123 impropers 14 improper types -4.5164623260000001e+00 2.4921899796000002e+01 xlo xhi -1.9334226850000000e+00 2.2266929626000000e+01 ylo yhi -7.9219999310000002e+00 2.1079420089999999e+01 zlo zhi Masses 1 14.0067 2 1.00797 3 12.0112 4 1.00797 5 12.0112 6 15.9994 7 12.0112 8 15.9994 9 1.00797 10 12.0112 11 14.0067 12 12.0112 13 32.064 14 12.0112 15 14.0067 16 12.0112 17 12.0112 18 12.0112 19 15.9994 Pair Coeffs # lj/cut/coul/cut 1 0.167 3.50123 2 0 0 3 0.039 3.87541 4 0.038 2.44997 5 0.148 3.61705 6 0.228 2.85978 7 0.039 3.87541 8 0.228 2.85978 9 0 0 10 0.039 3.87541 11 0.167 3.50123 12 0.039 3.87541 13 0.0429759 3.36775 14 0.148 3.61705 15 0.167 3.50123 16 0.148 3.61705 17 0.039 3.87541 18 0.148 3.61705 19 0.228 2.85978 Bond Coeffs # harmonic 1 356.599 1.47 2 457.459 1.026 3 283.092 1.52 4 322.716 1.526 5 340.618 1.105 6 615.322 1.23 7 388 1.32 8 322.716 1.526 9 384 1.42 10 340.618 1.105 11 540.634 0.96 12 340.618 1.105 13 377.575 1.46 14 483.451 1.026 15 322.716 1.526 16 228 1.8 17 340.618 1.105 18 180 2 19 377.575 1.46 20 322.716 1.526 21 384 1.42 22 322.716 1.526 23 322.716 1.526 24 322.716 1.526 25 388 1.32 26 388 1.32 27 457.459 1.026 28 283.092 1.52 29 388 1.32 30 283.092 1.51 31 480 1.34 32 363.416 1.08 33 377.575 1.46 34 283.092 1.52 35 340.618 1.105 36 400 1.37 37 384 1.37 38 283.092 1.52 39 540 1.25 Angle Coeffs # harmonic 1 41.6 110 2 36 105.5 3 46.6 110.5 4 50 109.5 5 45 109.5 6 50 109.5 7 44.4 110 8 57.3 109.5 9 68 120 10 68 120 11 53.5 114.1 12 70 109.5 13 46.6 110.5 14 44.4 110 15 70 109.5 16 57 109.5 17 44.4 110 18 58.5 106 19 44.4 110 20 39.5 106.4 21 111 118 22 35 122 23 37.5 115 24 50 109.5 25 50 109.5 26 51.5 109.5 27 46.6 110.5 28 50 109.5 29 44.4 110 30 62 109 31 45 109 32 44.4 110 33 39.5 106.4 34 75 109.5 35 37 120 36 111 118 37 50 109.5 38 51.5 109.5 39 44.4 110 40 46.6 110.5 41 46.6 110.5 42 70 109.5 43 57 109.5 44 58.5 106 45 46.6 110.5 46 46.6 110.5 47 44.4 110 48 46.6 110.5 49 44.4 110 50 44.4 110 51 44.4 110 52 46.6 110.5 53 46.6 110.5 54 50 109.5 55 44.4 110 56 44.4 110 57 111 118 58 102 120 59 102 120 60 37.5 115 61 33 125 62 46.6 110.5 63 45 109.5 64 68 120 65 68 120 66 53.5 114.1 67 37.5 115 68 46.6 110.5 69 44.4 110 70 90 120 71 44.2 120 72 37 120 73 46.6 110.5 74 111 118 75 35 122 76 50 109.5 77 45 109.5 78 51.5 109.5 79 39.5 106.4 80 68 120 81 53.5 114.1 82 46.6 110.5 83 145 123 84 122.8 110 85 50 112 86 60 120 87 50 109 88 46.6 110.5 89 50 109.5 90 45 109.5 91 145 123 92 68 120 Dihedral Coeffs # harmonic 1 0.0889 1 3 2 0.0889 1 3 3 0.0889 1 3 4 0 1 0 5 0 1 0 6 0 1 0 7 0 1 0 8 0 1 0 9 0 1 0 10 0.1581 1 3 11 0.1581 1 3 12 0.1581 1 3 13 0.1581 1 3 14 0.1581 1 3 15 0.1581 1 3 16 0.1581 1 3 17 0.1581 1 3 18 0.1581 1 3 19 3.8 -1 2 20 1.8 -1 2 21 3.2 -1 2 22 1.2 -1 2 23 0.1581 1 3 24 0.1581 1 3 25 0.1581 1 3 26 0.13 1 3 27 0.13 1 3 28 0.13 1 3 29 0 1 0 30 0 1 0 31 0 1 0 32 0 1 0 33 0 1 0 34 0 1 0 35 0 1 0 36 0 1 0 37 0.1581 1 3 38 0.1581 1 3 39 0.1581 1 3 40 0 1 0 41 0 1 0 42 0 1 0 43 0 1 0 44 0.1581 1 3 45 0.1581 1 3 46 0.1581 1 3 47 0.1581 1 3 48 0.1581 1 3 49 0.1581 1 3 50 0.14 1 3 51 0.14 1 3 52 5.5 1 2 53 3.8 -1 2 54 3.2 -1 2 55 0 1 0 56 0 1 0 57 0 1 0 58 0 1 0 59 0 1 0 60 0 1 0 61 0 1 0 62 0.1581 1 3 63 0.1581 1 3 64 0.1581 1 3 65 0.1581 1 3 66 0.1581 1 3 67 0.1581 1 3 68 0.1581 1 3 69 0.1581 1 3 70 0.1581 1 3 71 0.1581 1 3 72 0.1581 1 3 73 0.1581 1 3 74 0.13 1 3 75 0.13 1 3 76 0.1581 1 3 77 0.1581 1 3 78 0.1581 1 3 79 0.1581 1 3 80 0.1581 1 3 81 0.1581 1 3 82 0.1581 1 3 83 0.1581 1 3 84 0.1581 1 3 85 0.1581 1 3 86 0.1581 1 3 87 0.1581 1 3 88 0.1581 1 3 89 0 1 0 90 0 1 0 91 0 1 0 92 0 1 0 93 0.1581 1 3 94 0.1581 1 3 95 0.1581 1 3 96 0 1 0 97 0 1 0 98 3.4 -1 2 99 3.4 -1 2 100 3.4 -1 2 101 0.1581 1 3 102 0.1581 1 3 103 0.1581 1 3 104 0 1 0 105 0 1 0 106 0 1 0 107 0 1 0 108 1.5 -1 2 109 1.5 -1 2 110 0.1581 1 3 111 0.1581 1 3 112 0.1581 1 3 113 0 1 2 114 0 1 2 115 3 -1 2 116 3 -1 2 117 3 -1 2 118 3 -1 2 119 3 -1 2 120 0.1581 1 3 121 0.1581 1 3 122 0.1581 1 3 123 0.1581 1 3 124 0.1581 1 3 125 3.8 -1 2 126 3.2 -1 2 127 0 1 0 128 0 1 0 129 0 1 0 130 0 1 0 131 0 1 0 132 0 1 0 133 0 1 0 134 0 1 0 135 3.2 -1 2 136 1.2 -1 2 137 0.1581 1 3 138 0.1581 1 3 139 0 1 0 140 0 1 0 141 0 1 0 142 2.25 -1 2 143 2.25 -1 2 144 3 -1 2 145 3 -1 2 146 0.75 -1 2 147 0 1 0 148 0 1 0 149 0 1 0 150 0 1 0 151 0 1 0 152 0 1 0 153 0.1581 1 3 154 0.1581 1 3 Improper Coeffs # cvff 1 10 -1 2 2 0.05 -1 2 3 0.05 -1 2 4 10 -1 2 5 0.05 -1 2 6 10 -1 2 7 0.05 -1 2 8 0.37 -1 2 9 0.37 -1 2 10 0.05 -1 2 11 10 -1 2 12 11.6 -1 2 13 0 -1 2 14 11.6 -1 2 Atoms # full 205 15 3 1.2000000000000000e-01 3.8144583311769811e+00 2.6000660677294904e+00 1.7473919808119163e+00 0 0 0 206 15 4 1.0000000000000001e-01 4.1290269526219516e+00 1.8815113893576583e+00 9.6486434325052906e-01 0 0 0 207 15 5 3.8000000000000000e-01 3.3302253378044013e+00 3.8508811503107405e+00 1.0237197129725530e+00 0 0 0 208 15 6 -3.8000000000000000e-01 2.9008647960374772e+00 3.7858148160767566e+00 -1.2886417409857465e-01 0 0 0 213 15 4 1.0000000000000001e-01 9.6847445422499390e-01 2.7940740020269601e+00 1.5243877794459286e+00 0 0 0 214 15 4 1.0000000000000001e-01 1.5359546949717973e+00 1.2339024827453304e+00 8.9655401160119330e-01 0 0 0 219 16 11 -5.0000000000000000e-01 3.4124484412833378e+00 4.9837449452689393e+00 1.7003223331155644e+00 0 0 0 221 16 3 1.2000000000000000e-01 2.9038901943443927e+00 6.2323227296338333e+00 1.1456947771423405e+00 0 0 0 222 16 4 1.0000000000000001e-01 1.8390250824545316e+00 6.1609586625292527e+00 8.4281590945439211e-01 0 0 0 223 16 5 3.8000000000000000e-01 3.7381976283931366e+00 6.5839513132125473e+00 -6.9456499550597753e-02 0 0 0 224 16 6 -3.8000000000000000e-01 3.2514309989462613e+00 7.2218770413617754e+00 -9.9693647034788468e-01 0 0 0 228 16 13 1.0000000000000001e-01 2.5991616749571484e+00 8.9299002710200082e+00 1.5795481406180978e+00 0 0 0 229 17 11 -5.0000000000000000e-01 4.9890733595755483e+00 6.1730201978988459e+00 -7.8493820383576954e-02 0 0 0 252 18 11 -5.0000000000000000e-01 5.1435203883045393e+00 4.4144834856838733e+00 -2.1399440416911664e+00 0 0 0 253 18 2 2.8000000000000003e-01 4.6649448615765330e+00 4.3298990289493906e+00 -1.2307436414150645e+00 0 0 0 254 18 3 1.2000000000000000e-01 5.0151649527140663e+00 3.4618097561235839e+00 -3.2509058804543103e+00 0 0 0 256 18 5 3.8000000000000000e-01 4.3972949841761899e+00 4.0413776574787574e+00 -4.5351486248379294e+00 0 0 0 257 18 6 -3.8000000000000000e-01 4.9370970266332792e+00 3.7486206443666714e+00 -5.6015398215927306e+00 0 0 0 258 18 12 -2.0000000000000001e-01 4.2123100042304138e+00 2.2021844339937231e+00 -2.8636444200035767e+00 0 0 0 259 18 4 1.0000000000000001e-01 3.2898918870328955e+00 2.4748056832913097e+00 -2.3192646131549326e+00 0 0 0 260 18 4 1.0000000000000001e-01 3.8333286647522424e+00 1.7136736176530845e+00 -3.7842085486269572e+00 0 0 0 261 18 7 -1.0000000000000001e-01 4.9586264612442941e+00 1.1904225218184945e+00 -1.9978182018765056e+00 0 0 0 263 18 10 -2.9999999999999999e-01 3.9404070002086833e+00 1.0740412372781351e-01 -1.6230249313044940e+00 0 0 0 264 18 4 1.0000000000000001e-01 4.3812404900412742e+00 -6.9059185320223104e-01 -9.9943745435143949e-01 0 0 0 265 18 4 1.0000000000000001e-01 3.0888445578131942e+00 5.3112701677527885e-01 -1.0566803372744205e+00 0 0 0 266 18 4 1.0000000000000001e-01 3.5136229350023300e+00 -3.7135484508971645e-01 -2.5222815067500708e+00 0 0 0 271 19 11 -4.1999999999999998e-01 3.3225117346658615e+00 4.8457653050895813e+00 -4.5511922287572997e+00 0 0 0 272 19 3 5.9999999999999998e-02 2.7994115006427189e+00 5.3435982291034030e+00 -5.8124747424111805e+00 0 0 0 273 19 4 1.0000000000000001e-01 2.7891145786362181e+00 4.5559384258329514e+00 -6.5985917904757798e+00 0 0 0 274 19 12 5.9999999999999998e-02 2.3851011392327899e+00 4.9556628255295934e+00 -3.4336661883951245e+00 0 0 0 275 19 4 1.0000000000000001e-01 2.8443942558626270e+00 5.5127918959767532e+00 -2.6120680225476662e+00 0 0 0 276 19 4 1.0000000000000001e-01 2.0796990122150327e+00 3.9673276446582557e+00 -3.0630337398398080e+00 0 0 0 277 19 5 3.8000000000000000e-01 3.5563294854746106e+00 6.5829556473637236e+00 -6.2868885087811650e+00 0 0 0 278 19 6 -3.8000000000000000e-01 3.2995395874490034e+00 7.0565200841069169e+00 -7.3952453529756639e+00 0 0 0 279 19 12 -2.0000000000000001e-01 1.3683063721975146e+00 5.7685207621531962e+00 -5.4761773693004967e+00 0 0 0 280 19 4 1.0000000000000001e-01 1.1480833736537319e+00 6.7841262827182440e+00 -5.8502450211841337e+00 0 0 0 281 19 4 1.0000000000000001e-01 6.5275689868047293e-01 5.0924600473638559e+00 -5.9614379641153450e+00 0 0 0 282 19 12 -2.0000000000000001e-01 1.1817491996257412e+00 5.7107225015884646e+00 -3.9647328018204351e+00 0 0 0 283 19 4 1.0000000000000001e-01 1.1763172516698348e+00 6.7186069578929848e+00 -3.5154613566134980e+00 0 0 0 284 19 4 1.0000000000000001e-01 2.5172149498485857e-01 5.1944457333897951e+00 -3.6672609450551077e+00 0 0 0 285 20 11 -5.0000000000000000e-01 4.4355629370321399e+00 7.1475096900520221e+00 -5.4738953194886237e+00 0 0 0 286 20 2 2.8000000000000003e-01 4.7202120752130270e+00 6.5489316530804826e+00 -4.6832145774688518e+00 0 0 0 289 20 4 1.0000000000000001e-01 5.2300130131413951e+00 8.3148384680066307e+00 -7.1019263454383745e+00 0 0 0 290 20 5 3.8000000000000000e-01 4.9936749747183899e+00 9.4762472736598564e+00 -5.2799070927761438e+00 0 0 0 292 21 11 -5.0000000000000000e-01 4.1975742821913657e+00 9.3940281042381244e+00 -4.2163779196985205e+00 0 0 0 293 21 2 2.8000000000000003e-01 3.8242897949254728e+00 8.4607575413619394e+00 -4.0001186680993115e+00 0 0 0 299 21 4 1.0000000000000001e-01 3.6969607746470614e+00 9.7265322690054550e+00 -1.5636558833304177e+00 0 0 0 300 21 8 -3.8000000000000000e-01 2.0799459671708136e+00 9.1502870093135407e+00 -2.6905700606447516e+00 0 0 0 301 21 9 3.4999999999999998e-01 1.2343709840671440e+00 9.5738302578915366e+00 -2.8421456831586660e+00 0 0 0 374 26 13 1.0000000000000001e-01 4.3041663389854046e+00 9.8805874123747834e+00 1.0793010351704273e+00 0 0 0 194 14 6 -3.8000000000000000e-01 6.2731579134809383e+00 3.1348607910959041e+00 7.4342827066079620e-01 0 0 0 230 17 2 2.8000000000000003e-01 5.2854960514997087e+00 5.7205991604402975e+00 7.9657952206792382e-01 0 0 0 231 17 3 1.2000000000000000e-01 5.8764251606398776e+00 6.5493596170543702e+00 -1.1805700202481115e+00 0 0 0 232 17 4 1.0000000000000001e-01 5.6089464179140132e+00 7.5514254279575637e+00 -1.5799026848450686e+00 0 0 0 233 17 5 3.8000000000000000e-01 5.7677229394026668e+00 5.5699785071742367e+00 -2.3379572199589318e+00 0 0 0 234 17 6 -3.8000000000000000e-01 6.2833927985586024e+00 5.8754628908221953e+00 -3.4130336624703816e+00 0 0 0 235 17 12 -2.0000000000000001e-01 7.3431876399414611e+00 6.5147185006054640e+00 -7.4248383375067928e-01 0 0 0 236 17 4 1.1000000000000000e-01 7.5578571693186847e+00 5.5548815253238581e+00 -2.3820197917583241e-01 0 0 0 237 17 4 1.1000000000000000e-01 8.0014955723897447e+00 6.5017712974031836e+00 -1.6297825328120417e+00 0 0 0 238 17 12 -2.0000000000000001e-01 7.6977662021609383e+00 7.6901407262701191e+00 1.6929551347922625e-01 0 0 0 239 17 4 1.3000000000000000e-01 6.9003802216206820e+00 7.8530591513854437e+00 9.1491192622213413e-01 0 0 0 240 17 4 1.3000000000000000e-01 8.5821747279577831e+00 7.4240964780087415e+00 7.6784070448803576e-01 0 0 0 241 17 12 -1.6000000000000000e-01 7.9739484451769878e+00 8.9543894575203726e+00 -6.5030561825802846e-01 0 0 0 242 17 4 1.3000000000000000e-01 7.1478813295295192e+00 9.1124486680134904e+00 -1.3512372639273535e+00 0 0 0 243 17 4 1.3000000000000000e-01 7.9695151240339328e+00 9.8274755824630660e+00 1.7507283933932104e-02 0 0 0 244 17 11 -5.6000000000000005e-01 9.2740932605891846e+00 8.8640337536162317e+00 -1.3215825853104268e+00 0 0 0 245 17 14 3.8000000000000000e-01 9.5668954366689576e+00 9.5871330388600224e+00 -2.4016951000416391e+00 0 0 0 249 17 15 -5.6000000000000005e-01 1.0802992211946080e+01 9.5136932773740028e+00 -2.8819960850200190e+00 0 0 0 250 17 2 2.8000000000000003e-01 1.1426308250046382e+01 8.8299148456559724e+00 -2.4230913017726960e+00 0 0 0 251 17 2 2.8000000000000003e-01 1.1041504937356795e+01 1.0053567703991305e+01 -3.7258680715017505e+00 0 0 0 255 18 4 1.0000000000000001e-01 6.0434440132105625e+00 3.1844953969458665e+00 -3.5639900505297328e+00 0 0 0 262 18 4 1.0000000000000001e-01 5.3185585673028442e+00 1.6855261765771123e+00 -1.0822597564055876e+00 0 0 0 267 18 10 -2.9999999999999999e-01 6.1321398450100508e+00 5.7219379812550586e-01 -2.7652014095253157e+00 0 0 0 268 18 4 1.0000000000000001e-01 5.8090954548346732e+00 1.2917619719108484e-01 -3.7264380041059662e+00 0 0 0 269 18 4 1.0000000000000001e-01 6.9198448692584549e+00 1.3144038887929785e+00 -2.9980851740415013e+00 0 0 0 270 18 4 1.0000000000000001e-01 6.6419995146504700e+00 -2.0838149232538691e-01 -2.1745991897602472e+00 0 0 0 287 20 17 2.0000000000000000e-02 5.3219132874219879e+00 8.1834655507295526e+00 -6.0037477014722587e+00 0 0 0 288 20 4 1.0000000000000001e-01 6.3822010384051451e+00 7.9125296991282426e+00 -5.8519414649708832e+00 0 0 0 294 21 3 1.2000000000000000e-01 3.7619407516288943e+00 1.0604110407923145e+01 -3.5168540036682820e+00 0 0 0 295 21 4 1.0000000000000001e-01 3.0885786907501234e+00 1.1143894436057991e+01 -4.2030664066992136e+00 0 0 0 296 21 5 3.8000000000000000e-01 5.0001680307480312e+00 1.1391279764418330e+01 -3.0437695045540147e+00 0 0 0 298 21 7 -7.0000000000000007e-02 2.9829630144353136e+00 1.0163251445042693e+01 -2.2827982401878670e+00 0 0 0 302 21 10 -2.9999999999999999e-01 2.2506571350638587e+00 1.1310495373848944e+01 -1.5802668398598261e+00 0 0 0 303 21 4 1.0000000000000001e-01 1.7363468125719668e+00 1.0980258744631778e+01 -6.5658844334897737e-01 0 0 0 304 21 4 1.0000000000000001e-01 2.9710461742243366e+00 1.2085296034035553e+01 -1.2420926451835332e+00 0 0 0 305 21 4 1.0000000000000001e-01 1.5123742266845639e+00 1.1814043965925640e+01 -2.2281028659029949e+00 0 0 0 306 22 11 -4.1999999999999998e-01 5.0280043192235029e+00 1.2738110537773947e+01 -3.1380184719527597e+00 0 0 0 309 22 12 5.9999999999999998e-02 3.9823470833852705e+00 1.3531702045951988e+01 -3.8036897524882383e+00 0 0 0 310 22 4 1.0000000000000001e-01 3.1019397047187165e+00 1.3586525280510864e+01 -3.1418165600767831e+00 0 0 0 311 22 4 1.0000000000000001e-01 3.6772832861205562e+00 1.3105603239331028e+01 -4.7752238041122448e+00 0 0 0 315 22 4 1.0000000000000001e-01 5.2660114673423717e+00 1.5382023350474451e+01 -2.0042794291958743e+00 0 0 0 317 22 12 -2.0000000000000001e-01 4.6459580835882033e+00 1.4890081097695619e+01 -4.0080558217110989e+00 0 0 0 318 22 4 1.0000000000000001e-01 3.9012345410640132e+00 1.5697483996961951e+01 -3.9694143963643982e+00 0 0 0 319 22 4 1.0000000000000001e-01 5.0999870731316195e+00 1.4905406974555389e+01 -5.0111815811866149e+00 0 0 0 346 25 11 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