element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB4C4D2_aP44_2_2i_8i_8i_4i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6692', '2.0595391', '2.3540007', '85.9186', '99.9989', '77.5227', '0.12328596', '0.68833214', '0.94405784', '0.24233505', '0.67481761', '0.74329213', '0.28751347', '0.47809483', '0.67755961', '0.32298576', '0.61764881', '0.57358663', '0.21601656', '0.88754503', '0.76943875', '0.18410823', '0.85040683', '0.61525635', '0.80872337', '0.85306044', '0.987039', '0.80784154', '0.85095895', '0.82864111', '0.093406664', '0.66664621', '0.12800664', '0.39756078', '0.54668391', '0.086657763', '0.54004699', '0.091041342', '0.70597518', '0.22102149', '0.63531942', '0.063913038', '0.88981751', '0.80356954', '0.91688319', '0.25865443', '0.61805537', '0.86031968', '0.19858642', '0.81541748', '0.70671696', '0.28467702', '0.58343822', '0.65766836', '0.33073756', '0.15690925', '0.76914264', '0.58763805', '0.17212251', '0.60503015', '0.43834845', '0.29412414', '0.56019633', '0.80033954', '0.10546599', '0.56057226', '0.19971516', '0.28638766', '0.75332662', '0.28533174', '0.070391748', '0.85205765'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.12328596 0.68833214 0.94405784] [0.24233505 0.67481761 0.74329213] [0.28751347 0.47809483 0.67755961] [0.32298576 0.61764881 0.57358663] [0.21601656 0.88754503 0.76943875] [0.18410823 0.85040683 0.61525635] [0.80872337 0.85306044 0.987039 ] [0.80784154 0.85095895 0.82864111] [0.09340666 0.66664621 0.12800664] [0.39756078 0.54668391 0.08665776] [0.54004699 0.09104134 0.70597518] [0.22102149 0.63531942 0.06391304] [0.88981751 0.80356954 0.91688319] [0.25865443 0.61805537 0.86031968] [0.19858642 0.81541748 0.70671696] [0.28467702 0.58343822 0.65766836] [0.33073756 0.15690925 0.76914264] [0.58763805 0.17212251 0.60503015] [0.43834845 0.29412414 0.56019633] [0.80033954 0.10546599 0.56057226] [0.19971516 0.28638766 0.75332662] [0.28533174 0.07039175 0.85205765]] spacegroup = 2 cell = [[4.6692, 0, 0], [2.0776501314948, 9.3892768034125, 0], [-1.908411402862, 1.2235055998199, 10.75498375892]] ========================================= Step Time Energy fmax BFGS: 0 18:44:22 -170.418117 17.597923 BFGS: 1 18:44:23 -172.738114 7.669999 BFGS: 2 18:44:23 -174.719473 5.454524 BFGS: 3 18:44:23 -178.900261 24.088778 BFGS: 4 18:44:23 -179.128453 33.283810 BFGS: 5 18:44:24 -181.271355 8.726932 BFGS: 6 18:44:24 -179.630298 16.868330 BFGS: 7 18:44:24 -180.907438 8.824411 BFGS: 8 18:44:24 -181.906405 5.295914 BFGS: 9 18:44:25 -182.232925 3.721915 BFGS: 10 18:44:26 -181.845983 17.526670 BFGS: 11 18:44:26 -182.207295 4.850053 BFGS: 12 18:44:27 -181.950412 5.663216 BFGS: 13 18:44:27 -182.471514 3.081425 BFGS: 14 18:44:29 -182.344984 13.367308 BFGS: 15 18:44:30 -182.559272 3.413430 BFGS: 16 18:44:30 -182.504972 3.442764 BFGS: 17 18:44:31 -182.692717 1.664996 BFGS: 18 18:44:32 -182.749346 1.627564 BFGS: 19 18:44:34 -182.876383 3.620660 BFGS: 20 18:44:35 -183.029000 4.329319 BFGS: 21 18:44:36 -183.055282 2.767563 BFGS: 22 18:44:37 -183.241708 1.004608 BFGS: 23 18:44:38 -183.332411 0.929110 BFGS: 24 18:44:40 -183.493584 1.189833 BFGS: 25 18:44:41 -183.596117 1.794976 BFGS: 26 18:44:43 -183.676018 1.351392 BFGS: 27 18:44:44 -183.772551 1.176259 BFGS: 28 18:44:45 -183.825490 1.816814 BFGS: 29 18:44:46 -183.879792 2.268011 BFGS: 30 18:44:47 -183.934065 1.647316 BFGS: 31 18:44:48 -183.994309 1.046558 BFGS: 32 18:44:49 -184.039128 0.686474 BFGS: 33 18:44:51 -184.080230 0.752191 BFGS: 34 18:44:53 -184.113856 1.089186 BFGS: 35 18:44:54 -184.169144 1.202579 BFGS: 36 18:44:55 -184.247643 1.219421 BFGS: 37 18:44:56 -184.322570 1.070730 BFGS: 38 18:44:58 -184.358816 0.667995 BFGS: 39 18:44:59 -184.384980 1.377776 BFGS: 40 18:45:01 -184.406892 1.407010 BFGS: 41 18:45:02 -184.435807 0.559730 BFGS: 42 18:45:04 -184.467232 0.389247 BFGS: 43 18:45:05 -184.483684 0.563007 BFGS: 44 18:45:06 -184.515312 0.631558 BFGS: 45 18:45:07 -184.556846 0.484088 BFGS: 46 18:45:08 -184.599532 0.646358 BFGS: 47 18:45:09 -184.659444 0.429972 BFGS: 48 18:45:10 -184.699878 0.523253 BFGS: 49 18:45:11 -184.748954 0.770414 BFGS: 50 18:45:12 -184.781516 1.115535 BFGS: 51 18:45:13 -184.841986 1.289319 BFGS: 52 18:45:14 -184.906115 1.332380 BFGS: 53 18:45:15 -184.982748 0.750420 BFGS: 54 18:45:16 -185.037167 1.433286 BFGS: 55 18:45:18 -185.070154 1.727375 BFGS: 56 18:45:19 -185.088812 2.511842 BFGS: 57 18:45:20 -185.169543 0.895274 BFGS: 58 18:45:21 -185.231772 1.505272 BFGS: 59 18:45:23 -185.288744 1.373186 BFGS: 60 18:45:25 -185.352582 1.088881 BFGS: 61 18:45:26 -185.390625 1.026070 BFGS: 62 18:45:27 -185.440641 0.650337 BFGS: 63 18:45:28 -185.474476 0.650341 BFGS: 64 18:45:29 -185.515130 0.681822 BFGS: 65 18:45:31 -185.553654 0.790408 BFGS: 66 18:45:32 -185.593224 0.704442 BFGS: 67 18:45:34 -185.628123 0.998358 BFGS: 68 18:45:35 -185.659468 1.180434 BFGS: 69 18:45:37 -185.727638 1.476925 BFGS: 70 18:45:38 -185.758749 1.013461 BFGS: 71 18:45:40 -185.808130 0.549457 BFGS: 72 18:45:41 -185.866824 0.870420 BFGS: 73 18:45:42 -185.921692 0.677332 BFGS: 74 18:45:43 -185.986758 0.656535 BFGS: 75 18:45:44 -186.048084 0.704532 BFGS: 76 18:45:46 -186.112109 0.798426 BFGS: 77 18:45:47 -186.198471 1.100293 BFGS: 78 18:45:48 -186.225171 1.479885 BFGS: 79 18:45:49 -186.304368 0.996736 BFGS: 80 18:45:50 -186.370389 0.666413 BFGS: 81 18:45:50 -186.469283 0.921295 BFGS: 82 18:45:51 -186.535823 1.318592 BFGS: 83 18:45:52 -186.588912 1.207000 BFGS: 84 18:45:53 -186.632340 0.547058 BFGS: 85 18:45:54 -186.674429 0.530371 BFGS: 86 18:45:55 -186.705399 0.546869 BFGS: 87 18:45:56 -186.735446 0.625899 BFGS: 88 18:45:57 -186.763603 0.703637 BFGS: 89 18:45:59 -186.764418 0.554637 BFGS: 90 18:46:00 -186.785938 0.359655 BFGS: 91 18:46:01 -186.813515 0.344220 BFGS: 92 18:46:02 -186.820562 0.340709 BFGS: 93 18:46:04 -186.840589 0.307557 BFGS: 94 18:46:05 -186.849970 0.207014 BFGS: 95 18:46:06 -186.858181 0.254067 BFGS: 96 18:46:08 -186.869809 0.368205 BFGS: 97 18:46:09 -186.874313 0.442211 BFGS: 98 18:46:10 -186.888913 0.523277 BFGS: 99 18:46:11 -186.906270 0.404895 BFGS: 100 18:46:13 -186.918597 0.229702 BFGS: 101 18:46:14 -186.929197 0.226316 BFGS: 102 18:46:15 -186.943056 0.307985 BFGS: 103 18:46:17 -186.946947 0.331417 BFGS: 104 18:46:19 -186.954893 0.324616 BFGS: 105 18:46:20 -186.962996 0.357045 BFGS: 106 18:46:22 -186.973667 0.416611 BFGS: 107 18:46:24 -186.979686 0.402157 BFGS: 108 18:46:26 -186.988100 0.329573 BFGS: 109 18:46:27 -186.996305 0.233263 BFGS: 110 18:46:29 -187.005278 0.341384 BFGS: 111 18:46:30 -187.013057 0.518903 BFGS: 112 18:46:32 -187.027795 0.510261 BFGS: 113 18:46:33 -187.034927 0.499983 BFGS: 114 18:46:35 -187.037953 0.368233 BFGS: 115 18:46:36 -187.047086 0.397720 BFGS: 116 18:46:37 -187.060505 0.430438 BFGS: 117 18:46:39 -187.071598 0.359562 BFGS: 118 18:46:40 -187.073433 0.220218 BFGS: 119 18:46:42 -187.074203 0.160359 BFGS: 120 18:46:43 -187.086026 0.401327 BFGS: 121 18:46:45 -187.096490 0.370599 BFGS: 122 18:46:46 -187.095142 0.329363 BFGS: 123 18:46:48 -187.107160 0.194481 BFGS: 124 18:46:49 -187.110045 0.221433 BFGS: 125 18:46:50 -187.110463 0.295623 BFGS: 126 18:46:51 -187.113753 0.267900 BFGS: 127 18:46:53 -187.120942 0.198594 BFGS: 128 18:46:54 -187.126745 0.214973 BFGS: 129 18:46:56 -187.130923 0.327632 BFGS: 130 18:46:57 -187.138485 0.456986 BFGS: 131 18:46:58 -187.149369 0.522082 BFGS: 132 18:46:59 -187.154702 0.585685 BFGS: 133 18:47:01 -187.166786 0.508132 BFGS: 134 18:47:02 -187.163830 0.523825 BFGS: 135 18:47:04 -187.175769 0.418554 BFGS: 136 18:47:05 -187.180919 0.324991 BFGS: 137 18:47:06 -187.181992 0.283747 BFGS: 138 18:47:08 -187.185874 0.390093 BFGS: 139 18:47:09 -187.189009 0.229620 BFGS: 140 18:47:11 -187.193919 0.315023 BFGS: 141 18:47:12 -187.194145 0.297251 BFGS: 142 18:47:14 -187.196198 0.288380 BFGS: 143 18:47:15 -187.202453 0.371022 BFGS: 144 18:47:17 -187.199254 0.345203 BFGS: 145 18:47:19 -187.208493 0.268677 BFGS: 146 18:47:20 -187.204959 0.253269 BFGS: 147 18:47:22 -187.203351 0.292302 BFGS: 148 18:47:24 -187.205433 0.281187 BFGS: 149 18:47:25 -187.208790 0.254142 BFGS: 150 18:47:27 -187.210736 0.228970 BFGS: 151 18:47:29 -187.213124 0.195381 BFGS: 152 18:47:30 -187.222287 0.205038 BFGS: 153 18:47:32 -187.224002 0.194723 BFGS: 154 18:47:33 -187.229467 0.161672 BFGS: 155 18:47:34 -187.232957 0.162077 BFGS: 156 18:47:35 -187.232423 0.192231 BFGS: 157 18:47:36 -187.235136 0.232265 BFGS: 158 18:47:38 -187.237852 0.253991 BFGS: 159 18:47:39 -187.240672 0.270438 BFGS: 160 18:47:40 -187.243574 0.275732 BFGS: 161 18:47:42 -187.250310 0.282926 BFGS: 162 18:47:43 -187.253413 0.279427 BFGS: 163 18:47:44 -187.256609 0.279691 BFGS: 164 18:47:46 -187.259859 0.274834 BFGS: 165 18:47:47 -187.263079 0.272074 BFGS: 166 18:47:48 -187.267331 0.264908 BFGS: 167 18:47:49 -187.267351 0.254566 BFGS: 168 18:47:50 -187.270234 0.251854 BFGS: 169 18:47:52 -187.276530 0.272413 BFGS: 170 18:47:53 -187.279420 0.256099 BFGS: 171 18:47:54 -187.285333 0.259589 BFGS: 172 18:47:56 -187.288773 0.261899 BFGS: 173 18:47:57 -187.292325 0.266572 BFGS: 174 18:47:58 -187.297888 0.271934 BFGS: 175 18:47:58 -187.301465 0.273380 BFGS: 176 18:47:59 -187.305231 0.279153 BFGS: 177 18:48:00 -187.308958 0.281754 BFGS: 178 18:48:01 -187.316445 0.201047 BFGS: 179 18:48:02 -187.320377 0.200411 BFGS: 180 18:48:03 -187.316613 0.291427 BFGS: 181 18:48:03 -187.323441 0.215491 BFGS: 182 18:48:04 -187.324167 0.302734 BFGS: 183 18:48:05 -187.331093 0.227266 BFGS: 184 18:48:06 -187.338639 0.180584 BFGS: 185 18:48:07 -187.346760 0.222039 BFGS: 186 18:48:08 -187.346559 0.270476 BFGS: 187 18:48:08 -187.352468 0.275420 BFGS: 188 18:48:09 -187.356951 0.308250 BFGS: 189 18:48:10 -187.362149 0.301432 BFGS: 190 18:48:11 -187.366061 0.311869 BFGS: 191 18:48:11 -187.368980 0.305916 BFGS: 192 18:48:12 -187.372768 0.303394 BFGS: 193 18:48:13 -187.376502 0.296321 BFGS: 194 18:48:14 -187.380779 0.290242 BFGS: 195 18:48:14 -187.384490 0.281748 BFGS: 196 18:48:15 -187.391795 0.274236 BFGS: 197 18:48:16 -187.395327 0.266319 BFGS: 198 18:48:17 -187.399452 0.258459 BFGS: 199 18:48:18 -187.403186 0.267067 BFGS: 200 18:48:18 -187.406944 0.279699 BFGS: 201 18:48:19 -187.412606 0.291874 BFGS: 202 18:48:20 -187.416277 0.307222 BFGS: 203 18:48:21 -187.420568 0.311097 BFGS: 204 18:48:22 -187.430716 0.326349 BFGS: 205 18:48:22 -187.435169 0.317583 BFGS: 206 18:48:23 -187.439593 0.336127 BFGS: 207 18:48:24 -187.444177 0.319453 BFGS: 208 18:48:25 -187.450779 0.344125 BFGS: 209 18:48:25 -187.455642 0.273037 BFGS: 210 18:48:26 -187.457926 0.285699 BFGS: 211 18:48:27 -187.449722 0.287098 BFGS: 212 18:48:28 -187.448399 0.333293 BFGS: 213 18:48:29 -187.461501 0.242129 BFGS: 214 18:48:30 -187.467602 0.260293 BFGS: 215 18:48:31 -187.472464 0.242554 BFGS: 216 18:48:32 -187.481409 0.289940 BFGS: 217 18:48:33 -187.484650 0.210457 BFGS: 218 18:48:34 -187.479761 0.207685 BFGS: 219 18:48:35 -187.485684 0.222782 BFGS: 220 18:48:36 -187.487971 0.219344 BFGS: 221 18:48:37 -187.484220 0.276931 BFGS: 222 18:48:38 -187.487504 0.271233 BFGS: 223 18:48:39 -187.490032 0.276013 BFGS: 224 18:48:40 -187.496040 0.267030 BFGS: 225 18:48:42 -187.503409 0.413802 BFGS: 226 18:48:43 -187.506932 0.204213 BFGS: 227 18:48:44 -187.511410 0.134784 BFGS: 228 18:48:45 -187.513549 0.147104 BFGS: 229 18:48:46 -187.516334 0.200060 BFGS: 230 18:48:47 -187.515696 0.181657 BFGS: 231 18:48:48 -187.517851 0.245838 BFGS: 232 18:48:49 -187.522890 0.244673 BFGS: 233 18:48:50 -187.522303 0.212859 BFGS: 234 18:48:52 -187.522076 0.133034 BFGS: 235 18:48:53 -187.526166 0.102449 BFGS: 236 18:48:54 -187.527133 0.142116 BFGS: 237 18:48:55 -187.528866 0.192622 BFGS: 238 18:48:56 -187.534700 0.216098 BFGS: 239 18:48:57 -187.530461 0.193101 BFGS: 240 18:48:58 -187.536358 0.134867 BFGS: 241 18:48:59 -187.537245 0.136325 BFGS: 242 18:49:01 -187.537232 0.143637 BFGS: 243 18:49:02 -187.538629 0.160755 BFGS: 244 18:49:03 -187.539469 0.178874 BFGS: 245 18:49:04 -187.533465 0.186680 BFGS: 246 18:49:05 -187.536660 0.134211 BFGS: 247 18:49:06 -187.534896 0.135927 BFGS: 248 18:49:06 -187.537564 0.091221 BFGS: 249 18:49:07 -187.534717 0.195168 BFGS: 250 18:49:08 -187.538165 0.126400 BFGS: 251 18:49:09 -187.538606 0.088306 BFGS: 252 18:49:09 -187.538373 0.106148 BFGS: 253 18:49:10 -187.538739 0.104390 BFGS: 254 18:49:11 -187.545110 0.150655 BFGS: 255 18:49:12 -187.545603 0.136458 BFGS: 256 18:49:12 -187.539248 0.096562 BFGS: 257 18:49:13 -187.542623 0.077253 BFGS: 258 18:49:14 -187.546064 0.129265 BFGS: 259 18:49:15 -187.546411 0.118972 BFGS: 260 18:49:15 -187.544280 0.076224 BFGS: 261 18:49:16 -187.544659 0.075984 BFGS: 262 18:49:17 -187.546119 0.129455 BFGS: 263 18:49:18 -187.543775 0.112935 BFGS: 264 18:49:18 -187.540748 0.117680 BFGS: 265 18:49:19 -187.543718 0.107236 BFGS: 266 18:49:20 -187.547571 0.167592 BFGS: 267 18:49:21 -187.547900 0.060572 BFGS: 268 18:49:21 -187.548075 0.063344 BFGS: 269 18:49:22 -187.545729 0.142270 BFGS: 270 18:49:23 -187.546145 0.147544 BFGS: 271 18:49:23 -187.549663 0.122317 BFGS: 272 18:49:24 -187.549980 0.108994 BFGS: 273 18:49:25 -187.557461 0.116377 BFGS: 274 18:49:26 -187.550743 0.132834 BFGS: 275 18:49:26 -187.551024 0.063874 BFGS: 276 18:49:27 -187.556665 0.137494 BFGS: 277 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