element(s): ['C', 'H', 'O'] AFLOW prototype label: AB2C_hR24_161_b_2b_b Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.5096154', '0.88993702', '0.89836743', '0.17880303', '0.014246693', '0.027952345', '0.31099809', '0.14509582', '0.74898663', '0.24108746', '0.95241279', '0.82496227', '0.99142029', '0.10876716'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'O'] representative atom coordinates = [[0.65044098 0.18500269 0.36380572] [0.98374707 0.85035066 0.16134875] [0.30491716 0.40640817 0.64749563] [0.46705059 0.65029628 0.64171657]] spacegroup = 161 cell = [[9.5096, 0, 0], [-4.7548, 8.2355551798285, 0], [0, 0, 8.463]] ========================================= Step Time Energy fmax BFGS: 0 16:11:46 -310.659923 1.882090 BFGS: 1 16:11:46 -311.784558 2.642640 BFGS: 2 16:11:46 -314.296746 2.029152 BFGS: 3 16:11:46 -316.211305 1.459405 BFGS: 4 16:11:46 -317.518254 0.988211 BFGS: 5 16:11:46 -318.097544 0.411239 BFGS: 6 16:11:46 -318.216360 0.298305 BFGS: 7 16:11:46 -318.302501 0.277569 BFGS: 8 16:11:46 -318.354738 0.243884 BFGS: 9 16:11:47 -318.421120 0.318904 BFGS: 10 16:11:47 -318.496983 0.355900 BFGS: 11 16:11:47 -318.585266 0.320603 BFGS: 12 16:11:47 -318.691998 0.395263 BFGS: 13 16:11:47 -318.793123 0.354429 BFGS: 14 16:11:48 -318.861782 0.196364 BFGS: 15 16:11:48 -318.897546 0.102364 BFGS: 16 16:11:48 -318.907497 0.086295 BFGS: 17 16:11:49 -318.909813 0.080410 BFGS: 18 16:11:49 -318.910220 0.077877 BFGS: 19 16:11:50 -318.910402 0.076804 BFGS: 20 16:11:50 -318.910800 0.075268 BFGS: 21 16:11:51 -318.911643 0.073381 BFGS: 22 16:11:52 -318.913530 0.073319 BFGS: 23 16:11:53 -318.916017 0.084515 BFGS: 24 16:11:54 -318.918741 0.084077 BFGS: 25 16:11:55 -318.921636 0.077648 BFGS: 26 16:11:55 -318.924600 0.069853 BFGS: 27 16:11:56 -318.927561 0.070497 BFGS: 28 16:11:56 -318.930482 0.071192 BFGS: 29 16:11:57 -318.933356 0.071866 BFGS: 30 16:11:58 -318.936195 0.073772 BFGS: 31 16:11:58 -318.939016 0.076505 BFGS: 32 16:11:59 -318.941834 0.079127 BFGS: 33 16:11:59 -318.944663 0.081616 BFGS: 34 16:12:00 -318.947512 0.083959 BFGS: 35 16:12:00 -318.950389 0.086153 BFGS: 36 16:12:00 -318.953296 0.088198 BFGS: 37 16:12:01 -318.956236 0.090095 BFGS: 38 16:12:01 -318.959209 0.091851 BFGS: 39 16:12:02 -318.962216 0.093472 BFGS: 40 16:12:02 -318.965256 0.094962 BFGS: 41 16:12:03 -318.968327 0.096329 BFGS: 42 16:12:04 -318.971428 0.097578 BFGS: 43 16:12:04 -318.974558 0.098715 BFGS: 44 16:12:05 -318.977714 0.099745 BFGS: 45 16:12:06 -318.980895 0.100673 BFGS: 46 16:12:06 -318.984117 0.101504 BFGS: 47 16:12:06 -318.987315 0.102303 BFGS: 48 16:12:07 -318.990550 0.102979 BFGS: 49 16:12:08 -318.993810 0.103575 BFGS: 50 16:12:08 -318.997089 0.104086 BFGS: 51 16:12:09 -319.000385 0.104519 BFGS: 52 16:12:10 -319.003694 0.104876 BFGS: 53 16:12:10 -319.007013 0.105161 BFGS: 54 16:12:11 -319.010341 0.105376 BFGS: 55 16:12:11 -319.013677 0.105522 BFGS: 56 16:12:12 -319.017017 0.105603 BFGS: 57 16:12:12 -319.020362 0.105620 BFGS: 58 16:12:13 -319.023708 0.105575 BFGS: 59 16:12:13 -319.027054 0.105469 BFGS: 60 16:12:14 -319.030399 0.105304 BFGS: 61 16:12:14 -319.033740 0.105082 BFGS: 62 16:12:15 -319.037077 0.104805 BFGS: 63 16:12:15 -319.040408 0.104473 BFGS: 64 16:12:16 -319.043730 0.104088 BFGS: 65 16:12:16 -319.047043 0.103651 BFGS: 66 16:12:16 -319.050344 0.103164 BFGS: 67 16:12:17 -319.053633 0.102627 BFGS: 68 16:12:17 -319.056907 0.102042 BFGS: 69 16:12:18 -319.060165 0.101410 BFGS: 70 16:12:18 -319.063406 0.100731 BFGS: 71 16:12:19 -319.066627 0.100007 BFGS: 72 16:12:19 -319.069828 0.099237 BFGS: 73 16:12:20 -319.073006 0.098425 BFGS: 74 16:12:20 -319.076161 0.097569 BFGS: 75 16:12:21 -319.079291 0.096670 BFGS: 76 16:12:22 -319.082393 0.095730 BFGS: 77 16:12:22 -319.085468 0.094749 BFGS: 78 16:12:23 -319.088512 0.093727 BFGS: 79 16:12:23 -319.091525 0.092666 BFGS: 80 16:12:24 -319.094506 0.091565 BFGS: 81 16:12:24 -319.097452 0.090425 BFGS: 82 16:12:25 -319.100363 0.089246 BFGS: 83 16:12:26 -319.103237 0.088029 BFGS: 84 16:12:26 -319.106072 0.086775 BFGS: 85 16:12:26 -319.108867 0.085483 BFGS: 86 16:12:27 -319.111621 0.084154 BFGS: 87 16:12:27 -319.114332 0.082788 BFGS: 88 16:12:28 -319.116999 0.081385 BFGS: 89 16:12:28 -319.119620 0.079946 BFGS: 90 16:12:28 -319.122194 0.078470 BFGS: 91 16:12:29 -319.124719 0.076958 BFGS: 92 16:12:29 -319.127195 0.075410 BFGS: 93 16:12:30 -319.129620 0.073826 BFGS: 94 16:12:31 -319.131992 0.072205 BFGS: 95 16:12:31 -319.134310 0.070548 BFGS: 96 16:12:32 -319.136572 0.068855 BFGS: 97 16:12:32 -319.138777 0.067124 BFGS: 98 16:12:33 -319.140924 0.065357 BFGS: 99 16:12:33 -319.143012 0.063553 BFGS: 100 16:12:34 -319.145038 0.061712 BFGS: 101 16:12:34 -319.147001 0.059833 BFGS: 102 16:12:35 -319.148901 0.057916 BFGS: 103 16:12:35 -319.150735 0.055960 BFGS: 104 16:12:36 -319.152502 0.053964 BFGS: 105 16:12:36 -319.154200 0.051929 BFGS: 106 16:12:37 -319.155829 0.049853 BFGS: 107 16:12:37 -319.157386 0.047736 BFGS: 108 16:12:38 -319.158870 0.045576 BFGS: 109 16:12:38 -319.160279 0.043372 BFGS: 110 16:12:38 -319.161613 0.041124 BFGS: 111 16:12:39 -319.162869 0.038829 BFGS: 112 16:12:39 -319.164046 0.036486 BFGS: 113 16:12:40 -319.165143 0.034092 BFGS: 114 16:12:41 -319.166157 0.031646 BFGS: 115 16:12:41 -319.167089 0.029144 BFGS: 116 16:12:42 -319.167935 0.026582 BFGS: 117 16:12:42 -319.168695 0.024887 BFGS: 118 16:12:42 -319.169368 0.023692 BFGS: 119 16:12:42 -319.169954 0.022477 BFGS: 120 16:12:43 -319.170451 0.021243 BFGS: 121 16:12:44 -319.170862 0.019987 BFGS: 122 16:12:44 -319.171189 0.020215 BFGS: 123 16:12:45 -319.171442 0.020488 BFGS: 124 16:12:45 -319.171649 0.020714 BFGS: 125 16:12:46 -319.171856 0.020779 BFGS: 126 16:12:46 -319.172322 0.020534 BFGS: 127 16:12:47 -319.173391 0.026853 BFGS: 128 16:12:47 -319.175463 0.041152 BFGS: 129 16:12:47 -319.177638 0.060470 BFGS: 130 16:12:48 -319.179056 0.069488 BFGS: 131 16:12:48 -319.180416 0.075300 BFGS: 132 16:12:49 -319.181868 0.079748 BFGS: 133 16:12:49 -319.183506 0.083645 BFGS: 134 16:12:49 -319.185442 0.087469 BFGS: 135 16:12:50 -319.187845 0.091670 BFGS: 136 16:12:51 -319.191044 0.097079 BFGS: 137 16:12:51 -319.195366 0.104934 BFGS: 138 16:12:51 -319.199844 0.111508 BFGS: 139 16:12:51 -319.204991 0.114179 BFGS: 140 16:12:52 -319.208737 0.111257 BFGS: 141 16:12:52 -319.211561 0.106942 BFGS: 142 16:12:52 -319.213994 0.102844 BFGS: 143 16:12:53 -319.216208 0.099091 BFGS: 144 16:12:53 -319.218273 0.095632 BFGS: 145 16:12:54 -319.220243 0.092744 BFGS: 146 16:12:54 -319.222147 0.092047 BFGS: 147 16:12:55 -319.224022 0.088660 BFGS: 148 16:12:55 -319.225803 0.085727 BFGS: 149 16:12:55 -319.227513 0.082763 BFGS: 150 16:12:56 -319.229155 0.079919 BFGS: 151 16:12:56 -319.230735 0.077116 BFGS: 152 16:12:57 -319.232255 0.074364 BFGS: 153 16:12:57 -319.233718 0.071640 BFGS: 154 16:12:58 -319.235126 0.068940 BFGS: 155 16:12:58 -319.236479 0.066253 BFGS: 156 16:12:59 -319.237778 0.063573 BFGS: 157 16:12:59 -319.239025 0.060895 BFGS: 158 16:13:00 -319.240218 0.058213 BFGS: 159 16:13:00 -319.241358 0.055523 BFGS: 160 16:13:01 -319.242445 0.052823 BFGS: 161 16:13:01 -319.243479 0.050108 BFGS: 162 16:13:01 -319.244459 0.047377 BFGS: 163 16:13:02 -319.245385 0.044626 BFGS: 164 16:13:02 -319.246256 0.041854 BFGS: 165 16:13:02 -319.247073 0.039057 BFGS: 166 16:13:03 -319.247833 0.036234 BFGS: 167 16:13:03 -319.248537 0.033383 BFGS: 168 16:13:03 -319.249185 0.030500 BFGS: 169 16:13:04 -319.249774 0.027584 BFGS: 170 16:13:04 -319.250306 0.024631 BFGS: 171 16:13:04 -319.250778 0.021637 BFGS: 172 16:13:05 -319.251207 0.018530 BFGS: 173 16:13:05 -319.251566 0.017820 BFGS: 174 16:13:05 -319.251881 0.012835 BFGS: 175 16:13:06 -319.252124 0.011106 BFGS: 176 16:13:06 -319.252312 0.011810 BFGS: 177 16:13:06 -319.252436 0.011960 BFGS: 178 16:13:07 -319.252533 0.011207 BFGS: 179 16:13:07 -319.252576 0.013702 BFGS: 180 16:13:07 -319.252601 0.013663 BFGS: 181 16:13:08 -319.252665 0.014529 BFGS: 182 16:13:08 -319.252696 0.014862 BFGS: 183 16:13:09 -319.252713 0.015032 BFGS: 184 16:13:09 -319.252737 0.014804 BFGS: 185 16:13:09 -319.252806 0.014233 BFGS: 186 16:13:10 -319.252984 0.013141 BFGS: 187 16:13:10 -319.253359 0.011666 BFGS: 188 16:13:10 -319.254245 0.012755 BFGS: 189 16:13:11 -319.255241 0.015562 BFGS: 190 16:13:11 -319.256177 0.017167 BFGS: 191 16:13:11 -319.257133 0.018008 BFGS: 192 16:13:12 -319.258126 0.018418 BFGS: 193 16:13:12 -319.259143 0.018430 BFGS: 194 16:13:12 -319.260166 0.018120 BFGS: 195 16:13:13 -319.261176 0.017538 BFGS: 196 16:13:13 -319.262156 0.016731 BFGS: 197 16:13:13 -319.263089 0.015738 BFGS: 198 16:13:14 -319.263962 0.014594 BFGS: 199 16:13:14 -319.264758 0.013339 BFGS: 200 16:13:14 -319.265463 0.012016 BFGS: 201 16:13:15 -319.266081 0.010635 BFGS: 202 16:13:15 -319.266615 0.009302 BFGS: 203 16:13:15 -319.267067 0.007914 BFGS: 204 16:13:16 -319.267436 0.006470 BFGS: 205 16:13:16 -319.267724 0.004970 BFGS: 206 16:13:17 -319.267928 0.003406 BFGS: 207 16:13:17 -319.268047 0.001760 BFGS: 208 16:13:17 -319.268080 0.000210 BFGS: 209 16:13:18 -319.268079 0.000107 BFGS: 210 16:13:18 -319.268079 0.000021 BFGS: 211 16:13:18 -319.268079 0.000025 BFGS: 212 16:13:19 -319.268079 0.000009 BFGS: 213 16:13:19 -319.268079 0.000005 BFGS: 214 16:13:20 -319.268079 0.000002 BFGS: 215 16:13:20 -319.268079 0.000001 BFGS: 216 16:13:20 -319.268079 0.000000 BFGS: 217 16:13:21 -319.268079 0.000000 BFGS: 218 16:13:21 -319.268079 0.000000 BFGS: 219 16:13:22 -319.268079 0.000000 Minimization converged after 219 steps. Maximum force component: 4.840488760519943e-09 eV/Angstrom Maximum stress component: 1.4973061591287141e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.64322679 0.17558009 0.35792962] [0.82441991 0.46764669 0.35792962] [0.53235331 0.35677321 0.35792962] [0.82441991 0.35677321 0.85792962] [0.53235331 0.17558009 0.85792962] [0.64322679 0.46764669 0.85792962] [0.30989345 0.50891342 0.69126295] [0.49108658 0.80098003 0.69126295] [0.19901997 0.69010655 0.69126295] [0.49108658 0.69010655 0.19126295] [0.19901997 0.50891342 0.19126295] [0.30989345 0.80098003 0.19126295] [0.97656012 0.84224676 0.02459629] [0.15775324 0.13431336 0.02459629] [0.86568664 0.02343988 0.02459629] [0.15775324 0.02343988 0.52459629] [0.86568664 0.84224676 0.52459629] [0.97656012 0.13431336 0.52459629] [0.97007117 0.80085524 0.16213734] [0.19914476 0.16921594 0.16213734] [0.83078406 0.02992883 0.16213734] [0.19914476 0.02992883 0.66213734] [0.83078406 0.80085524 0.66213734] [0.97007117 0.16921594 0.66213734] [0.63673784 0.13418857 0.49547067] [0.86581143 0.50254927 0.49547067] [0.49745073 0.36326216 0.49547067] [0.86581143 0.36326216 0.99547067] [0.49745073 0.13418857 0.99547067] [0.63673784 0.50254927 0.99547067] [0.30340451 0.4675219 0.828804 ] [0.5324781 0.8358826 0.828804 ] [0.1641174 0.69659549 0.828804 ] [0.5324781 0.69659549 0.328804 ] [0.1641174 0.4675219 0.328804 ] [0.30340451 0.8358826 0.328804 ] [0.29276545 0.39092649 0.65216558] [0.60907351 0.90183896 0.65216558] [0.09816104 0.70723455 0.65216558] [0.60907351 0.70723455 0.15216558] [0.09816104 0.39092649 0.15216558] [0.29276545 0.90183896 0.15216558] [0.95943211 0.72425982 0.98549892] [0.27574018 0.23517229 0.98549892] [0.76482771 0.04056789 0.98549892] [0.27574018 0.04056789 0.48549892] [0.76482771 0.72425982 0.48549892] [0.95943211 0.23517229 0.48549892] [0.62609878 0.05759316 0.31883225] [0.94240684 0.56850562 0.31883225] [0.43149438 0.37390122 0.31883225] [0.94240684 0.37390122 0.81883225] [0.43149438 0.05759316 0.81883225] [0.62609878 0.56850562 0.81883225] [0.46177882 0.64424349 0.64213413] [0.35575651 0.81753533 0.64213413] [0.18246467 0.53822118 0.64213413] [0.35575651 0.53822118 0.14213413] [0.18246467 0.64424349 0.14213413] [0.46177882 0.81753533 0.14213413] [0.12844548 0.97757682 0.97546746] [0.02242318 0.15086866 0.97546746] [0.84913134 0.87155452 0.97546746] [0.02242318 0.87155452 0.47546746] [0.84913134 0.97757682 0.47546746] [0.12844548 0.15086866 0.47546746] [0.79511215 0.31091015 0.30880079] [0.68908985 0.484202 0.30880079] [0.515798 0.20488785 0.30880079] [0.68908985 0.20488785 0.80880079] [0.515798 0.31091015 0.80880079] [0.79511215 0.484202 0.80880079]] cellpar = Cell([[9.63645272825662, -5.041611343128036e-20, -8.299914379195527e-17], [-4.81822636412831, 8.345412865038094, -1.9227643324157418e-16], [-7.577647765507703e-17, 1.558088019582352e-15, 7.579232828915039]]) forces = [[-1.37044582e-09 -5.19938455e-10 2.11125698e-09] [ 1.13550282e-09 -9.26871664e-10 2.11125698e-09] [ 2.34942998e-10 1.44681012e-09 2.11125698e-09] [-2.34942998e-10 1.44681012e-09 2.11125698e-09] [ 1.37044582e-09 -5.19938455e-10 2.11125698e-09] [-1.13550282e-09 -9.26871664e-10 2.11125698e-09] [-1.37044582e-09 -5.19938455e-10 2.11125698e-09] [ 1.13550282e-09 -9.26871664e-10 2.11125698e-09] [ 2.34942998e-10 1.44681012e-09 2.11125698e-09] [-2.34942998e-10 1.44681012e-09 2.11125698e-09] [ 1.37044582e-09 -5.19938455e-10 2.11125698e-09] [-1.13550282e-09 -9.26871664e-10 2.11125698e-09] [-1.37044582e-09 -5.19938455e-10 2.11125698e-09] [ 1.13550282e-09 -9.26871664e-10 2.11125698e-09] [ 2.34942998e-10 1.44681012e-09 2.11125698e-09] [-2.34942998e-10 1.44681012e-09 2.11125698e-09] [ 1.37044582e-09 -5.19938455e-10 2.11125698e-09] [-1.13550282e-09 -9.26871664e-10 2.11125698e-09] [ 1.39516185e-09 -1.07096831e-09 2.86993640e-09] [ 2.29904839e-10 1.74372976e-09 2.86993640e-09] [-1.62506669e-09 -6.72761447e-10 2.86993640e-09] [ 1.62506669e-09 -6.72761447e-10 2.86993640e-09] [-1.39516185e-09 -1.07096831e-09 2.86993640e-09] [-2.29904839e-10 1.74372976e-09 2.86993640e-09] [ 1.39516185e-09 -1.07096831e-09 2.86993640e-09] [ 2.29904839e-10 1.74372976e-09 2.86993640e-09] [-1.62506669e-09 -6.72761447e-10 2.86993640e-09] [ 1.62506669e-09 -6.72761447e-10 2.86993640e-09] [-1.39516185e-09 -1.07096831e-09 2.86993640e-09] [-2.29904839e-10 1.74372976e-09 2.86993640e-09] [ 1.39516185e-09 -1.07096831e-09 2.86993640e-09] [ 2.29904839e-10 1.74372976e-09 2.86993640e-09] [-1.62506669e-09 -6.72761447e-10 2.86993640e-09] [ 1.62506669e-09 -6.72761447e-10 2.86993640e-09] [-1.39516185e-09 -1.07096831e-09 2.86993640e-09] [-2.29904839e-10 1.74372976e-09 2.86993640e-09] [ 1.57424784e-09 -1.74528520e-09 -1.40703754e-10] [ 7.24337402e-10 2.23598122e-09 -1.40703754e-10] [-2.29858524e-09 -4.90696021e-10 -1.40703754e-10] [ 2.29858524e-09 -4.90696021e-10 -1.40703754e-10] [-1.57424784e-09 -1.74528520e-09 -1.40703754e-10] [-7.24337402e-10 2.23598122e-09 -1.40703754e-10] [ 1.57424784e-09 -1.74528520e-09 -1.40703754e-10] [ 7.24337402e-10 2.23598122e-09 -1.40703754e-10] [-2.29858524e-09 -4.90696021e-10 -1.40703754e-10] [ 2.29858524e-09 -4.90696021e-10 -1.40703754e-10] [-1.57424784e-09 -1.74528520e-09 -1.40703754e-10] [-7.24337402e-10 2.23598122e-09 -1.40703754e-10] [ 1.57424784e-09 -1.74528520e-09 -1.40703754e-10] [ 7.24337402e-10 2.23598122e-09 -1.40703754e-10] [-2.29858524e-09 -4.90696021e-10 -1.40703754e-10] [ 2.29858524e-09 -4.90696021e-10 -1.40703754e-10] [-1.57424784e-09 -1.74528520e-09 -1.40703754e-10] [-7.24337402e-10 2.23598122e-09 -1.40703754e-10] [-5.28473413e-10 -1.52632579e-09 -4.84048876e-09] [ 1.58607362e-09 3.05491494e-10 -4.84048876e-09] [-1.05760020e-09 1.22083430e-09 -4.84048876e-09] [ 1.05760020e-09 1.22083430e-09 -4.84048876e-09] [ 5.28473413e-10 -1.52632579e-09 -4.84048876e-09] [-1.58607362e-09 3.05491494e-10 -4.84048876e-09] [-5.28473413e-10 -1.52632579e-09 -4.84048876e-09] [ 1.58607362e-09 3.05491494e-10 -4.84048876e-09] [-1.05760020e-09 1.22083430e-09 -4.84048876e-09] [ 1.05760020e-09 1.22083430e-09 -4.84048876e-09] [ 5.28473413e-10 -1.52632579e-09 -4.84048876e-09] [-1.58607362e-09 3.05491494e-10 -4.84048876e-09] [-5.28473413e-10 -1.52632579e-09 -4.84048876e-09] [ 1.58607362e-09 3.05491494e-10 -4.84048876e-09] [-1.05760020e-09 1.22083430e-09 -4.84048876e-09] [ 1.05760020e-09 1.22083430e-09 -4.84048876e-09] [ 5.28473413e-10 -1.52632579e-09 -4.84048876e-09] [-1.58607362e-09 3.05491494e-10 -4.84048876e-09]] stress = [-1.44600954e-10 -1.44600954e-10 -1.49730616e-10 -1.52622254e-27 -1.21085050e-26 2.39130247e-26] energy per atom = -4.38677274637347 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0