element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B2C2D_oP28_62_2c_2c_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.498', '0.69088021', '0.84652859', '0.23824088', '0.40103041', '0.12707497', '0.55921041', '0.42311463', '0.58621989', '0.47690476', '0.34984254', '0.38922867', '0.44908152', '0.029477738', '0.67275155', '0.18283483', '0.24090239'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'N', 'N', 'O'] representative atom coordinates = [[0.23824088 0.25 0.40103041] [0.12707497 0.25 0.55921041] [0.42311463 0.25 0.58621989] [0.47690476 0.25 0.34984254] [0.38922867 0.25 0.44908152] [0.02947774 0.25 0.67275155] [0.18283483 0.25 0.24090239]] spacegroup = 62 cell = [[8.498, 0, 0], [0, 5.8711, 0], [0, 0, 7.1938]] ========================================= Step Time Energy fmax BFGS: 0 15:34:47 -134.360441 27.899213 BFGS: 1 15:34:48 -141.721064 15.765145 BFGS: 2 15:34:48 -140.086296 15.872481 BFGS: 3 15:34:49 -142.789558 7.049814 BFGS: 4 15:34:49 -143.994675 5.420947 BFGS: 5 15:34:49 -144.505565 4.000832 BFGS: 6 15:34:49 -144.091468 9.553281 BFGS: 7 15:34:49 -144.962632 5.036211 BFGS: 8 15:34:49 -144.891646 7.002221 BFGS: 9 15:34:49 -145.597008 5.632037 BFGS: 10 15:34:50 -145.735529 5.330639 BFGS: 11 15:34:50 -146.175631 3.894547 BFGS: 12 15:34:50 -146.511248 4.566888 BFGS: 13 15:34:50 -146.661275 2.921332 BFGS: 14 15:34:50 -146.600756 5.017949 BFGS: 15 15:34:50 -146.839257 0.496355 BFGS: 16 15:34:50 -146.878942 0.517160 BFGS: 17 15:34:50 -146.961482 0.914642 BFGS: 18 15:34:51 -147.008612 0.438601 BFGS: 19 15:34:51 -147.033571 0.287007 BFGS: 20 15:34:51 -147.058135 0.407116 BFGS: 21 15:34:51 -147.066854 0.269551 BFGS: 22 15:34:51 -147.072303 0.272232 BFGS: 23 15:34:51 -147.083490 0.404728 BFGS: 24 15:34:51 -147.095191 0.469621 BFGS: 25 15:34:51 -147.112822 0.664077 BFGS: 26 15:34:51 -147.125491 0.727234 BFGS: 27 15:34:51 -147.142979 0.840284 BFGS: 28 15:34:51 -147.160913 0.912079 BFGS: 29 15:34:51 -147.178856 0.936921 BFGS: 30 15:34:51 -147.196730 0.930844 BFGS: 31 15:34:51 -147.213826 0.903894 BFGS: 32 15:34:52 -147.230003 0.863590 BFGS: 33 15:34:52 -147.245762 0.814189 BFGS: 34 15:34:52 -147.260689 0.760443 BFGS: 35 15:34:53 -147.274589 0.707991 BFGS: 36 15:34:53 -147.287541 0.613213 BFGS: 37 15:34:53 -147.299632 0.561975 BFGS: 38 15:34:53 -147.316286 0.500671 BFGS: 39 15:34:53 -147.326799 0.445277 BFGS: 40 15:34:54 -147.336592 0.387951 BFGS: 41 15:34:54 -147.345759 0.333295 BFGS: 42 15:34:54 -147.354370 0.281520 BFGS: 43 15:34:54 -147.362420 0.233189 BFGS: 44 15:34:54 -147.370074 0.188610 BFGS: 45 15:34:55 -147.377420 0.201958 BFGS: 46 15:34:55 -147.384539 0.218734 BFGS: 47 15:34:55 -147.391434 0.261429 BFGS: 48 15:34:55 -147.403659 0.472519 BFGS: 49 15:34:56 -147.411657 0.736065 BFGS: 50 15:34:56 -147.420031 0.851926 BFGS: 51 15:34:56 -147.435112 0.788745 BFGS: 52 15:34:57 -147.450978 0.672185 BFGS: 53 15:34:57 -147.465670 0.356916 BFGS: 54 15:34:58 -147.475252 0.235823 BFGS: 55 15:34:58 -147.479694 0.224767 BFGS: 56 15:34:58 -147.483092 0.173229 BFGS: 57 15:34:59 -147.488287 0.186320 BFGS: 58 15:34:59 -147.490529 0.260922 BFGS: 59 15:34:59 -147.493235 0.129924 BFGS: 60 15:35:00 -147.494675 0.258771 BFGS: 61 15:35:00 -147.497501 0.248195 BFGS: 62 15:35:00 -147.500186 0.163349 BFGS: 63 15:35:01 -147.504641 0.254125 BFGS: 64 15:35:01 -147.506525 0.313075 BFGS: 65 15:35:01 -147.507957 0.117487 BFGS: 66 15:35:02 -147.508853 0.082939 BFGS: 67 15:35:02 -147.510076 0.208975 BFGS: 68 15:35:02 -147.499531 0.216413 BFGS: 69 15:35:02 -147.512070 0.192514 BFGS: 70 15:35:03 -147.513828 0.114099 BFGS: 71 15:35:03 -147.503225 0.100320 BFGS: 72 15:35:04 -147.504530 0.153586 BFGS: 73 15:35:04 -147.508027 0.234554 BFGS: 74 15:35:05 -147.523310 0.234250 BFGS: 75 15:35:05 -147.525715 0.231394 BFGS: 76 15:35:05 -147.527887 0.216431 BFGS: 77 15:35:06 -147.529760 0.176440 BFGS: 78 15:35:06 -147.531329 0.142571 BFGS: 79 15:35:06 -147.535335 0.162357 BFGS: 80 15:35:07 -147.536823 0.180606 BFGS: 81 15:35:07 -147.538880 0.192989 BFGS: 82 15:35:08 -147.541557 0.201854 BFGS: 83 15:35:08 -147.544740 0.207437 BFGS: 84 15:35:09 -147.548673 0.237033 BFGS: 85 15:35:09 -147.552572 0.261282 BFGS: 86 15:35:09 -147.556586 0.277818 BFGS: 87 15:35:10 -147.560709 0.288299 BFGS: 88 15:35:10 -147.564905 0.293602 BFGS: 89 15:35:10 -147.569143 0.295125 BFGS: 90 15:35:11 -147.573345 0.293570 BFGS: 91 15:35:11 -147.577543 0.289531 BFGS: 92 15:35:11 -147.592516 0.282641 BFGS: 93 15:35:12 -147.596208 0.266189 BFGS: 94 15:35:12 -147.599987 0.258475 BFGS: 95 15:35:12 -147.603736 0.250153 BFGS: 96 15:35:12 -147.607420 0.241919 BFGS: 97 15:35:13 -147.610991 0.241308 BFGS: 98 15:35:13 -147.614130 0.223621 BFGS: 99 15:35:13 -147.617482 0.272420 BFGS: 100 15:35:14 -147.625302 0.272981 BFGS: 101 15:35:14 -147.627955 0.238770 BFGS: 102 15:35:14 -147.630597 0.199226 BFGS: 103 15:35:15 -147.632984 0.265105 BFGS: 104 15:35:15 -147.634943 0.190585 BFGS: 105 15:35:16 -147.631754 0.324663 BFGS: 106 15:35:16 -147.636050 0.184272 BFGS: 107 15:35:16 -147.636118 0.285351 BFGS: 108 15:35:17 -147.634720 0.707234 BFGS: 109 15:35:17 -147.637017 0.179867 BFGS: 110 15:35:18 -147.637554 0.057951 BFGS: 111 15:35:18 -147.638711 0.271358 BFGS: 112 15:35:18 -147.639960 0.529003 BFGS: 113 15:35:19 -147.643093 0.505409 BFGS: 114 15:35:19 -147.648382 0.459484 BFGS: 115 15:35:19 -147.654024 0.348381 BFGS: 116 15:35:20 -147.659375 0.332156 BFGS: 117 15:35:21 -147.663482 0.248126 BFGS: 118 15:35:21 -147.667789 0.212446 BFGS: 119 15:35:21 -147.672027 0.184454 BFGS: 120 15:35:22 -147.676298 0.169695 BFGS: 121 15:35:22 -147.680414 0.164679 BFGS: 122 15:35:22 -147.684511 0.167086 BFGS: 123 15:35:23 -147.688586 0.174207 BFGS: 124 15:35:23 -147.692647 0.183691 BFGS: 125 15:35:24 -147.696693 0.194321 BFGS: 126 15:35:24 -147.700725 0.205014 BFGS: 127 15:35:25 -147.704740 0.215424 BFGS: 128 15:35:25 -147.708735 0.225124 BFGS: 129 15:35:26 -147.718209 0.234083 BFGS: 130 15:35:26 -147.722059 0.229090 BFGS: 131 15:35:27 -147.723941 0.329412 BFGS: 132 15:35:27 -147.729531 0.335678 BFGS: 133 15:35:27 -147.735291 0.335031 BFGS: 134 15:35:28 -147.740338 0.312193 BFGS: 135 15:35:28 -147.739529 0.364142 BFGS: 136 15:35:29 -147.742064 0.220404 BFGS: 137 15:35:29 -147.744072 0.297704 BFGS: 138 15:35:29 -147.745215 0.224173 BFGS: 139 15:35:29 -147.746340 0.063626 BFGS: 140 15:35:29 -147.746536 0.065037 BFGS: 141 15:35:29 -147.746433 0.050162 BFGS: 142 15:35:29 -147.746515 0.051634 BFGS: 143 15:35:29 -147.746890 0.034564 BFGS: 144 15:35:29 -147.747001 0.039345 BFGS: 145 15:35:29 -147.746575 0.102649 BFGS: 146 15:35:30 -147.747190 0.088784 BFGS: 147 15:35:30 -147.746220 0.063458 BFGS: 148 15:35:30 -147.747048 0.052575 BFGS: 149 15:35:30 -147.747571 0.067921 BFGS: 150 15:35:30 -147.747681 0.036326 BFGS: 151 15:35:30 -147.747865 0.064687 BFGS: 152 15:35:31 -147.747970 0.101367 BFGS: 153 15:35:31 -147.748023 0.034857 BFGS: 154 15:35:32 -147.748035 0.026878 BFGS: 155 15:35:32 -147.748043 0.028315 BFGS: 156 15:35:32 -147.748059 0.032542 BFGS: 157 15:35:33 -147.748096 0.040240 BFGS: 158 15:35:33 -147.747666 0.093881 BFGS: 159 15:35:34 -147.748137 0.039014 BFGS: 160 15:35:34 -147.748159 0.035775 BFGS: 161 15:35:35 -147.747973 0.074791 BFGS: 162 15:35:35 -147.748194 0.079394 BFGS: 163 15:35:35 -147.747542 0.052654 BFGS: 164 15:35:36 -147.747919 0.034886 BFGS: 165 15:35:36 -147.748223 0.016414 BFGS: 166 15:35:37 -147.748268 0.012548 BFGS: 167 15:35:37 -147.747928 0.081731 BFGS: 168 15:35:37 -147.748299 0.013435 BFGS: 169 15:35:38 -147.748307 0.007786 BFGS: 170 15:35:38 -147.748315 0.004078 BFGS: 171 15:35:39 -147.748307 0.090681 BFGS: 172 15:35:39 -147.748320 0.006387 BFGS: 173 15:35:39 -147.748322 0.007781 BFGS: 174 15:35:40 -147.748325 0.011167 BFGS: 175 15:35:40 -147.748328 0.011950 BFGS: 176 15:35:41 -147.748336 0.011945 BFGS: 177 15:35:41 -147.748347 0.015184 BFGS: 178 15:35:41 -147.748364 0.032360 BFGS: 179 15:35:41 -147.748360 0.084213 BFGS: 180 15:35:41 -147.748416 0.077667 BFGS: 181 15:35:42 -147.748468 0.068315 BFGS: 182 15:35:42 -147.748527 0.053549 BFGS: 183 15:35:43 -147.748681 0.005541 BFGS: 184 15:35:43 -147.748711 0.006715 BFGS: 185 15:35:43 -147.748724 0.001910 BFGS: 186 15:35:44 -147.748724 0.000955 BFGS: 187 15:35:44 -147.748723 0.000796 BFGS: 188 15:35:44 -147.748723 0.000478 BFGS: 189 15:35:45 -147.748723 0.000394 BFGS: 190 15:35:45 -147.748723 0.000345 BFGS: 191 15:35:45 -147.748723 0.000296 BFGS: 192 15:35:46 -147.748722 0.000344 BFGS: 193 15:35:46 -147.748722 0.000463 BFGS: 194 15:35:47 -147.748722 0.000591 BFGS: 195 15:35:47 -147.748721 0.000678 BFGS: 196 15:35:48 -147.748721 0.000500 BFGS: 197 15:35:48 -147.748722 0.000305 BFGS: 198 15:35:48 -147.748722 0.000126 BFGS: 199 15:35:49 -147.748722 0.000040 BFGS: 200 15:35:49 -147.748722 0.000013 BFGS: 201 15:35:49 -147.748722 0.000002 BFGS: 202 15:35:50 -147.748722 0.000000 BFGS: 203 15:35:50 -147.748722 0.000000 BFGS: 204 15:35:50 -147.748722 0.000000 BFGS: 205 15:35:51 -147.748722 0.000000 BFGS: 206 15:35:51 -147.748722 0.000000 BFGS: 207 15:35:51 -147.748722 0.000000 Minimization converged after 207 steps. Maximum force component: 6.864486862449539e-09 eV/Angstrom Maximum stress component: 2.3928377682977515e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.24699097 0.25 0.3813477 ] [0.25300903 0.75 0.8813477 ] [0.75300903 0.75 0.6186523 ] [0.74699097 0.25 0.1186523 ] [0.12399992 0.25 0.52967582] [0.37600008 0.75 0.02967582] [0.87600008 0.75 0.47032418] [0.62399992 0.25 0.97032418] [0.42374919 0.25 0.56982914] [0.07625081 0.75 0.06982914] [0.57625081 0.75 0.43017086] [0.92374919 0.25 0.93017086] [0.51199579 0.25 0.29952902] [0.98800421 0.75 0.79952902] [0.48800421 0.75 0.70047098] [0.01199579 0.25 0.20047098] [0.40715506 0.25 0.43176433] [0.09284494 0.75 0.93176433] [0.59284494 0.75 0.56823567] [0.90715506 0.25 0.06823567] [0.03498885 0.25 0.64152751] [0.46501115 0.75 0.14152751] [0.96501115 0.75 0.35847249] [0.53498885 0.25 0.85847249] [0.19869816 0.25 0.21001903] [0.30130184 0.75 0.71001903] [0.80130184 0.75 0.78998097] [0.69869816 0.25 0.28998097]] cellpar = Cell([[8.073127665696267, 6.193086338715655e-35, 0.0], [-8.392422549021452e-35, 5.0399793744613, 0.0], [0.0, 0.0, 7.4535136564238735]]) forces = [[ 2.48123922e-09 1.90341703e-44 3.62023227e-09] [-2.48123922e-09 3.88265888e-33 3.62023227e-09] [-2.48123922e-09 -3.05607720e-33 -3.62023227e-09] [ 2.48123922e-09 1.90341703e-44 -3.62023227e-09] [-5.20690189e-09 -7.76531776e-33 4.04362077e-09] [ 5.20690189e-09 7.76531776e-33 4.04362077e-09] [ 5.20690189e-09 -1.55306355e-32 -4.04362077e-09] [-5.20690189e-09 -7.76531776e-33 -4.04362077e-09] [ 7.84824180e-10 6.02057110e-45 -4.51463213e-10] [-7.84824180e-10 -1.94132944e-33 -4.51463213e-10] [-7.84824180e-10 1.94132944e-33 4.51463213e-10] [ 7.84824180e-10 6.02057110e-45 4.51463213e-10] [-1.09365026e-09 3.88265888e-33 -1.53319715e-09] [ 1.09365026e-09 7.76531776e-33 -1.53319715e-09] [ 1.09365026e-09 -3.88265888e-33 1.53319715e-09] [-1.09365026e-09 -7.76531776e-33 1.53319715e-09] [-6.17639586e-09 3.10612710e-32 2.28379107e-09] [ 6.17639586e-09 9.31838131e-32 2.28379107e-09] [ 6.17639586e-09 -6.21225421e-32 -2.28379107e-09] [-6.17639586e-09 6.21225421e-32 -2.28379107e-09] [ 6.25913515e-09 4.80152996e-44 -6.86448686e-09] [-6.25913515e-09 -4.80152996e-44 -6.86448686e-09] [-6.25913515e-09 -4.80152996e-44 6.86448686e-09] [ 6.25913515e-09 4.80152996e-44 6.86448686e-09] [ 1.58884881e-09 7.76531776e-33 1.66062073e-09] [-1.58884881e-09 3.88265888e-33 1.66062073e-09] [-1.58884881e-09 -7.76531776e-33 -1.66062073e-09] [ 1.58884881e-09 1.21884333e-44 -1.66062073e-09]] stress = [ 1.57189545e-10 5.69530963e-11 2.39283777e-10 0.00000000e+00 0.00000000e+00 -1.21174119e-33] energy per atom = -5.205016989444973 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0