element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB5CD2_aP18_1_2a_10a_2a_4a 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7248', '0.70348561', '0.93198311', '104.1179', '89.9974', '89.8579', '0.2901858', '0.59683011', '0.95957778', '0.70946532', '0.60025081', '0.45995205', '0.020737512', '0.94412231', '0.53659195', '0.35502336', '0.43456829', '0.042171065', '0.64356348', '0.43906278', '0.54239631', '0.97955147', '0.94489816', '0.036471961', '0.22068755', '0.89988115', '0.36589478', '0.77942043', '0.90268972', '0.86636164', '0.22617584', '0.79298139', '0.6132653', '0.77403363', '0.79604828', '0.1137954', '0.22634439', '0.15747126', '0.61484786', '0.77425246', '0.16049177', '0.1152469', '0.82453987', '0.95237839', '0.032161065', '0.17577459', '0.94989034', '0.53182394', '0.72551532', '0.52297014', '0.2515819', '0.27456853', '0.51972712', '0.7511992', '0.76243619', '0.84476654', '0.58089972', '0.23772427', '0.84217144', '0.08036118'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.2901858 0.59683011 0.95957778] [0.70946532 0.60025081 0.45995205] [0.02073751 0.94412231 0.53659195] [0.35502336 0.43456829 0.04217107] [0.64356348 0.43906278 0.54239631] [0.97955147 0.94489816 0.03647196] [0.22068755 0.89988115 0.36589478] [0.77942043 0.90268972 0.86636164] [0.22617584 0.79298139 0.6132653 ] [0.77403363 0.79604828 0.1137954 ] [0.22634439 0.15747126 0.61484786] [0.77425246 0.16049177 0.1152469 ] [0.82453987 0.95237839 0.03216107] [0.17577459 0.94989034 0.53182394] [0.72551532 0.52297014 0.2515819 ] [0.27456853 0.51972712 0.7511992 ] [0.76243619 0.84476654 0.58089972] [0.23772427 0.84217144 0.08036118]] spacegroup = 1 cell = [[6.7248, 0, 0], [0.011732905923487, 4.7307854505271, 0], [0.00028440559030555, -1.5287370890936, 6.0780972015544]] ========================================= Step Time Energy fmax BFGS: 0 19:53:37 -70.370987 16.220423 BFGS: 1 19:53:38 -71.162087 9.826002 BFGS: 2 19:53:38 -72.412143 4.149063 BFGS: 3 19:53:38 -73.156901 8.486727 BFGS: 4 19:53:39 -73.369190 14.817906 BFGS: 5 19:53:39 -73.993299 12.596218 BFGS: 6 19:53:39 -74.049704 6.220606 BFGS: 7 19:53:40 -73.990044 8.090241 BFGS: 8 19:53:41 -73.872866 19.760175 BFGS: 9 19:53:41 -74.237422 11.971857 BFGS: 10 19:53:41 -72.583109 37.958073 BFGS: 11 19:53:41 -73.622333 13.391936 BFGS: 12 19:53:42 -74.706573 2.851338 BFGS: 13 19:53:43 -74.747447 2.014612 BFGS: 14 19:53:43 -74.812163 2.020788 BFGS: 15 19:53:43 -74.915768 2.973801 BFGS: 16 19:53:43 -75.031397 3.050023 BFGS: 17 19:53:43 -75.079161 1.404212 BFGS: 18 19:53:44 -75.089823 2.869244 BFGS: 19 19:53:44 -75.140176 1.317953 BFGS: 20 19:53:45 -75.158995 1.412618 BFGS: 21 19:53:46 -75.209639 0.717375 BFGS: 22 19:53:46 -75.235267 1.446746 BFGS: 23 19:53:47 -75.261472 0.976560 BFGS: 24 19:53:47 -75.296045 0.884339 BFGS: 25 19:53:48 -75.331123 0.417267 BFGS: 26 19:53:48 -75.356154 0.404160 BFGS: 27 19:53:48 -75.380221 0.673877 BFGS: 28 19:53:49 -75.404039 0.586363 BFGS: 29 19:53:49 -75.427527 0.529471 BFGS: 30 19:53:50 -75.443331 0.278751 BFGS: 31 19:53:50 -75.457125 0.429729 BFGS: 32 19:53:50 -75.470243 0.482987 BFGS: 33 19:53:51 -75.485511 0.449664 BFGS: 34 19:53:51 -75.504311 0.696875 BFGS: 35 19:53:52 -75.515532 0.665366 BFGS: 36 19:53:52 -75.502415 0.317611 BFGS: 37 19:53:53 -75.508003 0.578928 BFGS: 38 19:53:53 -75.516219 0.348202 BFGS: 39 19:53:53 -75.531272 0.296102 BFGS: 40 19:53:54 -75.545123 0.415684 BFGS: 41 19:53:54 -75.558898 0.467583 BFGS: 42 19:53:55 -75.571648 0.532645 BFGS: 43 19:53:55 -75.586546 0.539555 BFGS: 44 19:53:56 -75.602423 0.564529 BFGS: 45 19:53:57 -75.617610 0.572901 BFGS: 46 19:53:57 -75.633554 0.598658 BFGS: 47 19:53:58 -75.648791 0.592183 BFGS: 48 19:53:58 -75.664470 0.597774 BFGS: 49 19:53:59 -75.679485 0.579775 BFGS: 50 19:53:59 -75.694628 0.566468 BFGS: 51 19:54:00 -75.709490 0.543761 BFGS: 52 19:54:01 -75.724559 0.510425 BFGS: 53 19:54:01 -75.740125 0.495086 BFGS: 54 19:54:01 -75.754895 0.437528 BFGS: 55 19:54:02 -75.767484 0.431614 BFGS: 56 19:54:02 -75.780401 0.371351 BFGS: 57 19:54:03 -75.792025 0.353189 BFGS: 58 19:54:03 -75.803888 0.327221 BFGS: 59 19:54:04 -75.816854 0.499503 BFGS: 60 19:54:04 -75.830196 0.309409 BFGS: 61 19:54:04 -75.840347 0.304475 BFGS: 62 19:54:05 -75.849158 0.373461 BFGS: 63 19:54:05 -75.857840 0.331464 BFGS: 64 19:54:05 -75.865766 0.343360 BFGS: 65 19:54:06 -75.873011 0.257267 BFGS: 66 19:54:06 -75.881882 0.266136 BFGS: 67 19:54:07 -75.891356 0.361290 BFGS: 68 19:54:07 -75.902813 0.271836 BFGS: 69 19:54:08 -75.907602 0.311069 BFGS: 70 19:54:09 -75.921438 0.289707 BFGS: 71 19:54:09 -75.932264 0.689734 BFGS: 72 19:54:10 -75.943136 0.608781 BFGS: 73 19:54:11 -75.957108 0.418158 BFGS: 74 19:54:11 -75.971165 0.828812 BFGS: 75 19:54:12 -75.982316 0.572119 BFGS: 76 19:54:12 -75.991217 0.417552 BFGS: 77 19:54:13 -76.000824 0.448255 BFGS: 78 19:54:13 -76.011291 0.546220 BFGS: 79 19:54:14 -76.021089 0.896361 BFGS: 80 19:54:14 -76.032164 0.576660 BFGS: 81 19:54:15 -76.041444 0.538716 BFGS: 82 19:54:16 -76.048495 0.435310 BFGS: 83 19:54:16 -76.053770 0.388198 BFGS: 84 19:54:16 -76.058405 0.334080 BFGS: 85 19:54:17 -76.062252 0.255416 BFGS: 86 19:54:17 -76.065495 0.263118 BFGS: 87 19:54:18 -76.068642 0.354250 BFGS: 88 19:54:18 -76.072590 0.473879 BFGS: 89 19:54:19 -76.089813 0.471314 BFGS: 90 19:54:19 -76.106351 0.302517 BFGS: 91 19:54:20 -76.107969 0.580794 BFGS: 92 19:54:21 -76.113491 0.500735 BFGS: 93 19:54:21 -76.112489 0.332285 BFGS: 94 19:54:22 -76.106050 0.311943 BFGS: 95 19:54:22 -76.111461 0.280482 BFGS: 96 19:54:23 -76.113915 0.287671 BFGS: 97 19:54:23 -76.120887 0.261411 BFGS: 98 19:54:24 -76.126111 0.276585 BFGS: 99 19:54:25 -76.131935 0.278105 BFGS: 100 19:54:25 -76.137589 0.220031 BFGS: 101 19:54:26 -76.143690 0.251594 BFGS: 102 19:54:26 -76.148602 0.234971 BFGS: 103 19:54:27 -76.155245 0.383209 BFGS: 104 19:54:27 -76.159916 0.271413 BFGS: 105 19:54:28 -76.166794 0.356677 BFGS: 106 19:54:28 -76.169553 0.524720 BFGS: 107 19:54:29 -76.172235 0.474676 BFGS: 108 19:54:29 -76.176956 0.236397 BFGS: 109 19:54:30 -76.181251 0.282840 BFGS: 110 19:54:30 -76.180169 0.314412 BFGS: 111 19:54:31 -76.181525 0.224164 BFGS: 112 19:54:31 -76.186564 0.254738 BFGS: 113 19:54:32 -76.189034 0.223406 BFGS: 114 19:54:32 -76.190746 0.296502 BFGS: 115 19:54:32 -76.191882 0.247852 BFGS: 116 19:54:33 -76.196290 0.264152 BFGS: 117 19:54:33 -76.198396 0.276920 BFGS: 118 19:54:34 -76.199671 0.237257 BFGS: 119 19:54:34 -76.200530 0.145912 BFGS: 120 19:54:34 -76.200878 0.101905 BFGS: 121 19:54:35 -76.201086 0.045581 BFGS: 122 19:54:35 -76.201191 0.060779 BFGS: 123 19:54:35 -76.200072 0.272145 BFGS: 124 19:54:36 -76.199783 0.382305 BFGS: 125 19:54:36 -76.201389 0.097790 BFGS: 126 19:54:36 -76.201448 0.075227 BFGS: 127 19:54:37 -76.199158 0.276584 BFGS: 128 19:54:37 -76.200378 0.265207 BFGS: 129 19:54:38 -76.201626 0.103896 BFGS: 130 19:54:38 -76.201681 0.088973 BFGS: 131 19:54:39 -76.201774 0.087598 BFGS: 132 19:54:39 -76.201837 0.084520 BFGS: 133 19:54:40 -76.200706 0.300361 BFGS: 134 19:54:40 -76.201974 0.072066 BFGS: 135 19:54:41 -76.202037 0.062582 BFGS: 136 19:54:41 -76.200903 0.317353 BFGS: 137 19:54:42 -76.200985 0.289888 BFGS: 138 19:54:42 -76.201071 0.275805 BFGS: 139 19:54:43 -76.201223 0.264179 BFGS: 140 19:54:43 -76.201308 0.288812 BFGS: 141 19:54:44 -76.202688 0.082427 BFGS: 142 19:54:44 -76.202799 0.083138 BFGS: 143 19:54:45 -76.202901 0.097725 BFGS: 144 19:54:45 -76.203025 0.100580 BFGS: 145 19:54:46 -76.202056 0.201563 BFGS: 146 19:54:46 -76.202576 0.184899 BFGS: 147 19:54:46 -76.201726 0.360449 BFGS: 148 19:54:47 -76.203073 0.160751 BFGS: 149 19:54:47 -76.204113 0.192612 BFGS: 150 19:54:48 -76.206232 0.147621 BFGS: 151 19:54:48 -76.206707 0.163172 BFGS: 152 19:54:49 -76.207230 0.164454 BFGS: 153 19:54:49 -76.208183 0.171690 BFGS: 154 19:54:49 -76.210319 0.170239 BFGS: 155 19:54:50 -76.210687 0.151639 BFGS: 156 19:54:50 -76.212874 0.116672 BFGS: 157 19:54:51 -76.214464 0.128584 BFGS: 158 19:54:51 -76.212364 0.295848 BFGS: 159 19:54:52 -76.215003 0.158653 BFGS: 160 19:54:52 -76.215416 0.120017 BFGS: 161 19:54:52 -76.212829 0.342607 BFGS: 162 19:54:53 -76.213114 0.298731 BFGS: 163 19:54:53 -76.215752 0.162265 BFGS: 164 19:54:53 -76.215190 0.171891 BFGS: 165 19:54:54 -76.215371 0.174629 BFGS: 166 19:54:54 -76.217264 0.369647 BFGS: 167 19:54:54 -76.218657 0.190596 BFGS: 168 19:54:55 -76.220248 0.105642 BFGS: 169 19:54:55 -76.219394 0.318854 BFGS: 170 19:54:55 -76.221119 0.223784 BFGS: 171 19:54:56 -76.221554 0.152626 BFGS: 172 19:54:56 -76.220586 0.292417 BFGS: 173 19:54:56 -76.220907 0.317785 BFGS: 174 19:54:57 -76.222935 0.122227 BFGS: 175 19:54:57 -76.221189 0.139762 BFGS: 176 19:54:57 -76.222232 0.258514 BFGS: 177 19:54:57 -76.222781 0.220511 BFGS: 178 19:54:58 -76.223945 0.315844 BFGS: 179 19:54:58 -76.224028 0.284992 BFGS: 180 19:54:58 -76.227461 0.338627 BFGS: 181 19:54:59 -76.225549 0.333663 BFGS: 182 19:54:59 -76.226436 0.350258 BFGS: 183 19:55:00 -76.229739 0.304499 BFGS: 184 19:55:00 -76.230459 0.142525 BFGS: 185 19:55:01 -76.230915 0.159486 BFGS: 186 19:55:01 -76.231915 0.111868 BFGS: 187 19:55:02 -76.234925 0.173307 BFGS: 188 19:55:03 -76.235394 0.222785 BFGS: 189 19:55:03 -76.235899 0.258672 BFGS: 190 19:55:04 -76.238870 0.181022 BFGS: 191 19:55:04 -76.241589 0.235486 BFGS: 192 19:55:05 -76.242190 0.226660 BFGS: 193 19:55:05 -76.242693 0.144392 BFGS: 194 19:55:06 -76.243146 0.189133 BFGS: 195 19:55:06 -76.243785 0.165462 BFGS: 196 19:55:07 -76.244837 0.202206 BFGS: 197 19:55:07 -76.245470 0.203313 BFGS: 198 19:55:07 -76.243726 0.161761 BFGS: 199 19:55:08 -76.245519 0.094306 BFGS: 200 19:55:08 -76.245817 0.111634 BFGS: 201 19:55:09 -76.246786 0.405986 BFGS: 202 19:55:09 -76.248416 0.146825 BFGS: 203 19:55:09 -76.248683 0.129581 BFGS: 204 19:55:10 -76.250982 0.534404 BFGS: 205 19:55:10 -76.252200 0.190502 BFGS: 206 19:55:11 -76.252578 0.187013 BFGS: 207 19:55:11 -76.250119 0.209795 BFGS: 208 19:55:11 -76.250392 0.165142 BFGS: 209 19:55:12 -76.250660 0.125669 BFGS: 210 19:55:12 -76.250992 0.097767 BFGS: 211 19:55:12 -76.251209 0.154387 BFGS: 212 19:55:12 -76.251436 0.155286 BFGS: 213 19:55:13 -76.251596 0.114752 BFGS: 214 19:55:13 -76.251723 0.081496 BFGS: 215 19:55:13 -76.254592 0.079021 BFGS: 216 19:55:14 -76.258302 0.085791 BFGS: 217 19:55:14 -76.258447 0.066757 BFGS: 218 19:55:15 -76.259303 0.045392 BFGS: 219 19:55:15 -76.259372 0.053275 BFGS: 220 19:55:15 -76.259731 0.058427 BFGS: 221 19:55:15 -76.259783 0.049283 BFGS: 222 19:55:16 -76.259856 0.032295 BFGS: 223 19:55:16 -76.259977 0.040348 BFGS: 224 19:55:17 -76.260086 0.060935 BFGS: 225 19:55:17 -76.259983 0.058190 BFGS: 226 19:55:17 -76.260212 0.063037 BFGS: 227 19:55:18 -76.260249 0.034994 BFGS: 228 19:55:18 -76.260299 0.041895 BFGS: 229 19:55:18 -76.260345 0.037295 BFGS: 230 19:55:19 -76.260376 0.046618 BFGS: 231 19:55:19 -76.260412 0.046116 BFGS: 232 19:55:20 -76.260647 0.040998 BFGS: 233 19:55:20 -76.260689 0.032192 BFGS: 234 19:55:20 -76.260730 0.029877 BFGS: 235 19:55:21 -76.260759 0.033693 BFGS: 236 19:55:22 -76.260780 0.032011 BFGS: 237 19:55:22 -76.260795 0.031092 BFGS: 238 19:55:22 -76.260804 0.025741 BFGS: 239 19:55:23 -76.260819 0.021425 BFGS: 240 19:55:23 -76.260824 0.016933 BFGS: 241 19:55:23 -76.260828 0.021055 BFGS: 242 19:55:24 -76.260833 0.023044 BFGS: 243 19:55:24 -76.260839 0.023740 BFGS: 244 19:55:25 -76.260843 0.021982 BFGS: 245 19:55:25 -76.260642 0.020154 BFGS: 246 19:55:26 -76.260642 0.019702 BFGS: 247 19:55:26 -76.260645 0.019269 BFGS: 248 19:55:27 -76.260649 0.016326 BFGS: 249 19:55:27 -76.260653 0.011958 BFGS: 250 19:55:28 -76.260656 0.012859 BFGS: 251 19:55:28 -76.260659 0.015291 BFGS: 252 19:55:29 -76.260661 0.017141 BFGS: 253 19:55:29 -76.260664 0.021480 BFGS: 254 19:55:29 -76.260667 0.023642 BFGS: 255 19:55:30 -76.260669 0.020268 BFGS: 256 19:55:31 -76.260671 0.022089 BFGS: 257 19:55:31 -76.260672 0.018118 BFGS: 258 19:55:32 -76.260672 0.011727 BFGS: 259 19:55:32 -76.260672 0.009161 BFGS: 260 19:55:32 -76.260673 0.012109 BFGS: 261 19:55:32 -76.260674 0.017027 BFGS: 262 19:55:33 -76.260675 0.022522 BFGS: 263 19:55:33 -76.260677 0.018624 BFGS: 264 19:55:33 -76.260678 0.012257 BFGS: 265 19:55:34 -76.260679 0.009526 BFGS: 266 19:55:34 -76.260680 0.006847 BFGS: 267 19:55:35 -76.260682 0.006407 BFGS: 268 19:55:35 -76.260685 0.009024 BFGS: 269 19:55:35 -76.260688 0.007211 BFGS: 270 19:55:36 -76.260689 0.008792 BFGS: 271 19:55:36 -76.260690 0.009452 BFGS: 272 19:55:37 -76.260690 0.010378 BFGS: 273 19:55:37 -76.260691 0.011171 BFGS: 274 19:55:37 -76.260693 0.011140 BFGS: 275 19:55:38 -76.260697 0.011552 BFGS: 276 19:55:38 -76.260701 0.011565 BFGS: 277 19:55:39 -76.260713 0.010711 BFGS: 278 19:55:39 -76.260715 0.009648 BFGS: 279 19:55:39 -76.260715 0.009549 BFGS: 280 19:55:40 -76.260715 0.009184 BFGS: 281 19:55:40 -76.260100 0.008713 BFGS: 282 19:55:41 -76.256145 0.655601 BFGS: 283 19:55:41 -76.260092 0.007604 BFGS: 284 19:55:42 -76.260093 0.007080 BFGS: 285 19:55:42 -76.260107 0.004090 BFGS: 286 19:55:43 -76.260108 0.003238 BFGS: 287 19:55:43 -76.260100 0.003732 BFGS: 288 19:55:43 -76.260101 0.004010 BFGS: 289 19:55:44 -76.260103 0.003746 BFGS: 290 19:55:44 -76.260104 0.003078 BFGS: 291 19:55:45 -76.260104 0.001346 BFGS: 292 19:55:45 -76.260113 0.001121 BFGS: 293 19:55:46 -76.260105 0.001140 BFGS: 294 19:55:46 -76.260114 0.002644 BFGS: 295 19:55:47 -76.260115 0.003706 BFGS: 296 19:55:47 -76.260117 0.004212 BFGS: 297 19:55:48 -76.260118 0.002847 BFGS: 298 19:55:48 -76.260119 0.002234 BFGS: 299 19:55:49 -76.260119 0.001853 BFGS: 300 19:55:49 -76.260119 0.001970 BFGS: 301 19:55:50 -76.260119 0.002788 BFGS: 302 19:55:50 -76.260120 0.004159 BFGS: 303 19:55:51 -76.260121 0.005312 BFGS: 304 19:55:51 -76.260124 0.005072 BFGS: 305 19:55:52 -76.260125 0.003314 BFGS: 306 19:55:52 -76.260126 0.002169 BFGS: 307 19:55:53 -76.260126 0.001822 BFGS: 308 19:55:53 -76.260126 0.001655 BFGS: 309 19:55:54 -76.260126 0.001506 BFGS: 310 19:55:54 -76.260126 0.001714 BFGS: 311 19:55:55 -76.260126 0.002665 BFGS: 312 19:55:55 -76.260117 0.003318 BFGS: 313 19:55:56 -76.260126 0.002747 BFGS: 314 19:55:56 -76.260127 0.001935 BFGS: 315 19:55:57 -76.260127 0.001794 BFGS: 316 19:55:57 -76.260127 0.001713 BFGS: 317 19:55:58 -76.260127 0.001652 BFGS: 318 19:55:58 -76.260127 0.001805 BFGS: 319 19:55:59 -76.260127 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9908 21:00:14 -76.260118 0.000001 BFGS: 9909 21:00:14 -76.260118 0.000001 BFGS: 9910 21:00:14 -76.260118 0.000001 BFGS: 9911 21:00:14 -76.260118 0.000001 BFGS: 9912 21:00:15 -76.260118 0.000008 BFGS: 9913 21:00:15 -76.260118 0.000002 BFGS: 9914 21:00:15 -76.260118 0.000001 BFGS: 9915 21:00:15 -76.260118 0.000001 BFGS: 9916 21:00:15 -76.260118 0.000001 BFGS: 9917 21:00:15 -76.260118 0.000001 BFGS: 9918 21:00:15 -76.260118 0.000008 BFGS: 9919 21:00:15 -76.260118 0.000002 BFGS: 9920 21:00:15 -76.260118 0.000002 BFGS: 9921 21:00:15 -76.260118 0.000001 BFGS: 9922 21:00:15 -76.260118 0.000001 BFGS: 9923 21:00:15 -76.260118 0.000001 BFGS: 9924 21:00:15 -76.260118 0.000001 BFGS: 9925 21:00:15 -76.260118 0.000008 BFGS: 9926 21:00:15 -76.260118 0.000002 BFGS: 9927 21:00:15 -76.260118 0.000001 BFGS: 9928 21:00:16 -76.260118 0.000001 BFGS: 9929 21:00:16 -76.260118 0.000001 BFGS: 9930 21:00:16 -76.260118 0.000001 BFGS: 9931 21:00:16 -76.260118 0.000008 BFGS: 9932 21:00:16 -76.260118 0.000002 BFGS: 9933 21:00:16 -76.260118 0.000002 BFGS: 9934 21:00:16 -76.260118 0.000001 BFGS: 9935 21:00:16 -76.260118 0.000001 BFGS: 9936 21:00:16 -76.260118 0.000001 BFGS: 9937 21:00:16 -76.260118 0.000008 BFGS: 9938 21:00:16 -76.260118 0.000002 BFGS: 9939 21:00:16 -76.260118 0.000002 BFGS: 9940 21:00:16 -76.260118 0.000001 BFGS: 9941 21:00:16 -76.260118 0.000001 BFGS: 9942 21:00:16 -76.260118 0.000001 BFGS: 9943 21:00:16 -76.260118 0.000001 BFGS: 9944 21:00:16 -76.260118 0.000008 BFGS: 9945 21:00:16 -76.260118 0.000002 BFGS: 9946 21:00:16 -76.260118 0.000001 BFGS: 9947 21:00:17 -76.260118 0.000001 BFGS: 9948 21:00:17 -76.260118 0.000001 BFGS: 9949 21:00:17 -76.260118 0.000001 BFGS: 9950 21:00:17 -76.260118 0.000008 BFGS: 9951 21:00:17 -76.260118 0.000002 BFGS: 9952 21:00:17 -76.260118 0.000002 BFGS: 9953 21:00:18 -76.260118 0.000001 BFGS: 9954 21:00:18 -76.260118 0.000001 BFGS: 9955 21:00:18 -76.260118 0.000001 BFGS: 9956 21:00:19 -76.260118 0.000001 BFGS: 9957 21:00:19 -76.260118 0.000008 BFGS: 9958 21:00:19 -76.260118 0.000002 BFGS: 9959 21:00:19 -76.260118 0.000001 BFGS: 9960 21:00:20 -76.260118 0.000001 BFGS: 9961 21:00:20 -76.260118 0.000001 BFGS: 9962 21:00:20 -76.260118 0.000001 BFGS: 9963 21:00:21 -76.260118 0.000008 BFGS: 9964 21:00:21 -76.260118 0.000002 BFGS: 9965 21:00:21 -76.260118 0.000002 BFGS: 9966 21:00:21 -76.260118 0.000001 BFGS: 9967 21:00:22 -76.260118 0.000001 BFGS: 9968 21:00:22 -76.260118 0.000001 BFGS: 9969 21:00:22 -76.260118 0.000001 BFGS: 9970 21:00:22 -76.260118 0.000008 BFGS: 9971 21:00:22 -76.260118 0.000002 BFGS: 9972 21:00:22 -76.260118 0.000001 BFGS: 9973 21:00:22 -76.260118 0.000001 BFGS: 9974 21:00:22 -76.260118 0.000001 BFGS: 9975 21:00:22 -76.260118 0.000001 BFGS: 9976 21:00:23 -76.260118 0.000008 BFGS: 9977 21:00:23 -76.260118 0.000002 BFGS: 9978 21:00:23 -76.260118 0.000002 BFGS: 9979 21:00:23 -76.260118 0.000001 BFGS: 9980 21:00:23 -76.260118 0.000001 BFGS: 9981 21:00:23 -76.260118 0.000001 BFGS: 9982 21:00:23 -76.260118 0.000008 BFGS: 9983 21:00:23 -76.260118 0.000002 BFGS: 9984 21:00:23 -76.260118 0.000002 BFGS: 9985 21:00:23 -76.260118 0.000001 BFGS: 9986 21:00:23 -76.260118 0.000001 BFGS: 9987 21:00:23 -76.260118 0.000001 BFGS: 9988 21:00:23 -76.260118 0.000001 BFGS: 9989 21:00:23 -76.260118 0.000008 BFGS: 9990 21:00:23 -76.260118 0.000002 BFGS: 9991 21:00:23 -76.260118 0.000001 BFGS: 9992 21:00:23 -76.260118 0.000001 BFGS: 9993 21:00:23 -76.260118 0.000001 BFGS: 9994 21:00:23 -76.260118 0.000001 BFGS: 9995 21:00:23 -76.260118 0.000007 BFGS: 9996 21:00:23 -76.260118 0.000002 BFGS: 9997 21:00:23 -76.260118 0.000002 BFGS: 9998 21:00:23 -76.260118 0.000001 BFGS: 9999 21:00:24 -76.260118 0.000001 BFGS: 10000 21:00:24 -76.260118 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.4719295928612074e-06 eV/Angstrom Maximum stress component: 6.614896564618741e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.28470314 0.58034371 0.00954349] [0.71529681 0.5803424 0.50954294] [0.03873189 0.05611476 0.41961386] [0.3169249 0.4198968 0.16562583] [0.68307473 0.41989551 0.66562527] [0.96126816 0.05611445 0.91961375] [0.35156217 0.90554794 0.31893391] [0.64843798 0.90554652 0.81893335] [0.19740972 0.73439231 0.62055468] [0.80259052 0.73439142 0.12055436] [0.28158973 0.13287453 0.63874706] [0.71840999 0.13287335 0.1387465 ] [0.79514054 0.99271372 0.00310263] [0.20485948 0.99271468 0.50310298] [0.76156385 0.4670544 0.28219365] [0.23843612 0.46705552 0.78219419] [0.70371601 0.86166332 0.53898555] [0.29628427 0.86166466 0.03898601]] cellpar = Cell([[5.3530918493635005, -0.007323745653353729, -0.0028683315274791875], [0.006580141400518765, 4.566157628811998, 0.6316549364744571], [0.0019901985248431914, -0.5684772446596595, 5.169368267205856]]) forces = [[ 3.42549325e-08 1.77941310e-07 5.04287898e-08] [ 1.15435904e-07 -1.56758335e-07 1.66773180e-07] [-1.47192959e-06 2.20414040e-07 -5.61976243e-07] [ 1.03645869e-07 -6.49004423e-08 7.08235511e-09] [ 1.69327486e-07 1.08093643e-07 -1.32261284e-08] [-9.49245951e-07 -4.59615546e-08 2.42784719e-07] [ 5.47924076e-07 -2.22997185e-09 -4.73178324e-07] [ 7.55013115e-07 -6.99695267e-08 3.06531949e-07] [-3.47184489e-07 -1.94235128e-07 1.35897733e-07] [-1.44402492e-07 2.85352718e-07 -1.90446253e-07] [ 2.00865034e-08 -1.18690823e-08 1.17740578e-07] [ 5.33500280e-07 -2.71909997e-07 -5.00976888e-07] [-1.65767265e-07 2.54956361e-07 3.18539941e-07] [ 1.26447545e-06 -5.79334681e-08 8.57843441e-07] [-3.66772157e-08 -3.18727410e-07 7.42448137e-08] [ 1.57922325e-07 9.03745946e-08 -4.18132162e-07] [-4.71254188e-07 2.87030457e-07 -9.81461074e-08] [-1.15124746e-07 -2.29668223e-07 -2.17853763e-08]] stress = [-6.61489656e-09 2.81166476e-09 6.20351940e-10 3.07653466e-09 3.90513486e-09 -2.41717742e-10] energy per atom = -4.194258731406824 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB5CD2_aP18_1_2a_10a_2a_4a, while relaxed is AB5CD2_mP18_7_a_5a_a_2a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.