element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B10C2D5_oP38_18_c_5c_c_a2c Parameter names: ['a', 'b/a', 'c/a', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0174', '1.2858034', '0.4833113', '0.19409424', '0.90702808', '0.47598852', '0.070202081', '0.9020535', '0.019411385', '0.044083369', '0.52277478', '0.23093938', '0.26783714', '0.56673788', '0.35172311', '0.56389021', '0.71324147', '0.30099841', '0.27417955', '0.65155603', '0.20036088', '0.6041027', '0.61332131', '0.27174555', '0.42924508', '0.79499855', '0.55888524', '0.13969828', '0.88128151', '0.35691894', '0.0039016867'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.90702808 0.47598852 0.07020208] [0.9020535 0.01941138 0.04408337] [0.52277478 0.23093938 0.26783714] [0.56673788 0.35172311 0.56389021] [0.71324147 0.30099841 0.27417955] [0.65155603 0.20036088 0.6041027 ] [0.61332131 0.27174555 0.42924508] [0. 0. 0.19409424] [0.79499855 0.55888524 0.13969828] [0.88128151 0.35691894 0.00390169]] spacegroup = 18 cell = [[8.0174, 0, 0], [0, 10.3088, 0], [0, 0, 3.8749]] ========================================= Step Time Energy fmax BFGS: 0 15:55:11 -155.458362 12.490261 BFGS: 1 15:55:12 -157.328779 7.808434 BFGS: 2 15:55:12 -158.789734 8.326252 BFGS: 3 15:55:13 -160.674189 2.495436 BFGS: 4 15:55:13 -159.381654 23.445863 BFGS: 5 15:55:14 -160.751401 8.926114 BFGS: 6 15:55:15 -161.784191 11.174390 BFGS: 7 15:55:16 -163.089259 2.934036 BFGS: 8 15:55:16 -163.837341 5.820109 BFGS: 9 15:55:17 -164.367442 6.298698 BFGS: 10 15:55:17 -164.367948 4.903073 BFGS: 11 15:55:18 -164.773037 1.881914 BFGS: 12 15:55:19 -164.907359 2.025264 BFGS: 13 15:55:20 -165.068312 0.990525 BFGS: 14 15:55:20 -165.232844 1.084316 BFGS: 15 15:55:21 -165.368264 0.958988 BFGS: 16 15:55:22 -165.477343 0.705167 BFGS: 17 15:55:22 -165.573088 0.466007 BFGS: 18 15:55:23 -165.642161 0.406093 BFGS: 19 15:55:24 -165.709859 0.457116 BFGS: 20 15:55:24 -165.762829 0.578054 BFGS: 21 15:55:25 -165.847919 0.838040 BFGS: 22 15:55:25 -165.888111 0.596040 BFGS: 23 15:55:26 -165.931704 0.572935 BFGS: 24 15:55:27 -165.962494 0.397419 BFGS: 25 15:55:28 -165.999835 0.463300 BFGS: 26 15:55:28 -165.946278 0.287014 BFGS: 27 15:55:29 -165.974652 0.288137 BFGS: 28 15:55:29 -166.011020 0.310730 BFGS: 29 15:55:30 -166.038806 0.309357 BFGS: 30 15:55:31 -166.072051 0.379619 BFGS: 31 15:55:32 -166.098620 0.311794 BFGS: 32 15:55:32 -166.133640 0.299127 BFGS: 33 15:55:33 -166.163041 0.323953 BFGS: 34 15:55:34 -166.206031 0.415721 BFGS: 35 15:55:34 -166.253688 0.407063 BFGS: 36 15:55:35 -166.294979 0.396564 BFGS: 37 15:55:36 -166.331658 0.398745 BFGS: 38 15:55:37 -166.355731 0.442833 BFGS: 39 15:55:37 -166.385579 0.424863 BFGS: 40 15:55:38 -166.402444 0.474906 BFGS: 41 15:55:38 -166.420338 0.367234 BFGS: 42 15:55:39 -166.433380 0.442342 BFGS: 43 15:55:39 -166.450044 0.296631 BFGS: 44 15:55:40 -166.470206 0.328972 BFGS: 45 15:55:41 -166.489385 0.374717 BFGS: 46 15:55:41 -166.513448 0.391254 BFGS: 47 15:55:42 -166.543948 0.424024 BFGS: 48 15:55:42 -166.562296 0.440753 BFGS: 49 15:55:43 -166.587103 0.427616 BFGS: 50 15:55:44 -166.607300 0.414933 BFGS: 51 15:55:44 -166.631748 0.363384 BFGS: 52 15:55:45 -166.635377 0.368790 BFGS: 53 15:55:46 -166.656065 0.499682 BFGS: 54 15:55:46 -166.679093 0.488962 BFGS: 55 15:55:47 -166.705715 0.627984 BFGS: 56 15:55:48 -166.731888 0.467264 BFGS: 57 15:55:48 -166.767922 0.490187 BFGS: 58 15:55:49 -166.801807 0.653278 BFGS: 59 15:55:50 -166.849022 0.700001 BFGS: 60 15:55:50 -166.880202 0.680844 BFGS: 61 15:55:51 -166.902261 0.280902 BFGS: 62 15:55:51 -166.916323 0.221927 BFGS: 63 15:55:52 -166.936323 0.311589 BFGS: 64 15:55:52 -166.949134 0.258625 BFGS: 65 15:55:53 -166.987161 0.237596 BFGS: 66 15:55:53 -167.008223 0.269019 BFGS: 67 15:55:54 -167.033339 0.365369 BFGS: 68 15:55:54 -167.043530 0.425164 BFGS: 69 15:55:55 -167.071051 0.435093 BFGS: 70 15:55:55 -167.088766 0.493223 BFGS: 71 15:55:56 -167.127038 0.375999 BFGS: 72 15:55:57 -167.140605 0.356346 BFGS: 73 15:55:57 -167.157347 0.127593 BFGS: 74 15:55:58 -167.154790 0.123969 BFGS: 75 15:55:59 -167.165439 0.229948 BFGS: 76 15:55:59 -167.171553 0.314894 BFGS: 77 15:56:00 -167.176560 0.318826 BFGS: 78 15:56:00 -167.187957 0.214540 BFGS: 79 15:56:01 -167.214276 0.199485 BFGS: 80 15:56:02 -167.229429 0.265058 BFGS: 81 15:56:02 -167.244290 0.363307 BFGS: 82 15:56:03 -167.272061 0.301389 BFGS: 83 15:56:04 -167.287895 0.185323 BFGS: 84 15:56:04 -167.291093 0.353344 BFGS: 85 15:56:05 -167.299701 0.411100 BFGS: 86 15:56:06 -167.393582 0.432211 BFGS: 87 15:56:07 -167.403659 0.590675 BFGS: 88 15:56:07 -167.410633 1.186941 BFGS: 89 15:56:08 -167.437059 0.386521 BFGS: 90 15:56:09 -167.469016 0.332519 BFGS: 91 15:56:09 -167.492637 0.583080 BFGS: 92 15:56:10 -167.512642 0.675305 BFGS: 93 15:56:10 -167.539376 0.591574 BFGS: 94 15:56:11 -167.558481 0.448395 BFGS: 95 15:56:11 -167.572276 0.465878 BFGS: 96 15:56:12 -167.595097 0.419257 BFGS: 97 15:56:12 -167.630541 0.539846 BFGS: 98 15:56:13 -167.714936 0.789549 BFGS: 99 15:56:14 -167.666351 1.866097 BFGS: 100 15:56:14 -167.738452 0.452573 BFGS: 101 15:56:15 -167.777142 0.490102 BFGS: 102 15:56:16 -167.804556 0.449849 BFGS: 103 15:56:17 -167.824822 0.359534 BFGS: 104 15:56:18 -167.838222 0.299208 BFGS: 105 15:56:18 -167.846010 0.304251 BFGS: 106 15:56:19 -167.859207 0.474071 BFGS: 107 15:56:19 -167.868907 0.385242 BFGS: 108 15:56:19 -167.877759 0.281412 BFGS: 109 15:56:20 -167.888040 0.208003 BFGS: 110 15:56:20 -167.898559 0.314099 BFGS: 111 15:56:21 -167.905959 0.383222 BFGS: 112 15:56:21 -167.914518 0.195338 BFGS: 113 15:56:22 -167.920939 0.195552 BFGS: 114 15:56:22 -167.925172 0.182909 BFGS: 115 15:56:23 -167.928172 0.173924 BFGS: 116 15:56:23 -167.931216 0.180620 BFGS: 117 15:56:24 -167.935640 0.123567 BFGS: 118 15:56:25 -167.941517 0.114146 BFGS: 119 15:56:25 -167.947298 0.136752 BFGS: 120 15:56:25 -167.951647 0.175955 BFGS: 121 15:56:26 -167.955279 0.165061 BFGS: 122 15:56:26 -167.959100 0.114990 BFGS: 123 15:56:27 -167.967323 0.067015 BFGS: 124 15:56:27 -167.968998 0.071616 BFGS: 125 15:56:28 -167.970402 0.076088 BFGS: 126 15:56:28 -167.971343 0.061473 BFGS: 127 15:56:28 -167.972581 0.059696 BFGS: 128 15:56:29 -167.973765 0.082120 BFGS: 129 15:56:29 -167.975088 0.131859 BFGS: 130 15:56:30 -167.973825 0.124038 BFGS: 131 15:56:30 -167.974544 0.076807 BFGS: 132 15:56:31 -167.975079 0.051943 BFGS: 133 15:56:31 -167.975521 0.059302 BFGS: 134 15:56:32 -167.976022 0.054414 BFGS: 135 15:56:33 -167.976492 0.060308 BFGS: 136 15:56:33 -167.976845 0.048509 BFGS: 137 15:56:34 -167.977124 0.029932 BFGS: 138 15:56:34 -167.977284 0.021342 BFGS: 139 15:56:35 -167.977450 0.023513 BFGS: 140 15:56:35 -167.977647 0.031205 BFGS: 141 15:56:36 -167.977974 0.040747 BFGS: 142 15:56:36 -167.978365 0.055688 BFGS: 143 15:56:37 -167.978698 0.061411 BFGS: 144 15:56:37 -167.978838 0.050529 BFGS: 145 15:56:38 -167.978874 0.031241 BFGS: 146 15:56:38 -167.978887 0.019710 BFGS: 147 15:56:39 -167.978901 0.013894 BFGS: 148 15:56:40 -167.978918 0.014618 BFGS: 149 15:56:40 -167.978938 0.014674 BFGS: 150 15:56:41 -167.978960 0.014715 BFGS: 151 15:56:42 -167.978985 0.014578 BFGS: 152 15:56:43 -167.979013 0.014992 BFGS: 153 15:56:43 -167.979051 0.025172 BFGS: 154 15:56:44 -167.979108 0.033542 BFGS: 155 15:56:44 -167.979190 0.035144 BFGS: 156 15:56:45 -167.979270 0.024097 BFGS: 157 15:56:45 -167.979315 0.013075 BFGS: 158 15:56:46 -167.979337 0.013609 BFGS: 159 15:56:47 -167.979357 0.014004 BFGS: 160 15:56:47 -167.979397 0.014443 BFGS: 161 15:56:48 -167.979469 0.016051 BFGS: 162 15:56:49 -167.979574 0.023549 BFGS: 163 15:56:49 -167.979671 0.022108 BFGS: 164 15:56:50 -167.979726 0.012643 BFGS: 165 15:56:50 -167.979747 0.010828 BFGS: 166 15:56:51 -167.979759 0.010241 BFGS: 167 15:56:51 -167.979772 0.010960 BFGS: 168 15:56:52 -167.979792 0.016028 BFGS: 169 15:56:52 -167.979834 0.021847 BFGS: 170 15:56:53 -167.979931 0.029847 BFGS: 171 15:56:53 -167.980158 0.040309 BFGS: 172 15:56:54 -167.979893 0.048032 BFGS: 173 15:56:54 -167.980278 0.049486 BFGS: 174 15:56:55 -167.980674 0.047232 BFGS: 175 15:56:55 -167.981055 0.040312 BFGS: 176 15:56:56 -167.981380 0.029763 BFGS: 177 15:56:57 -167.981593 0.013415 BFGS: 178 15:56:57 -167.981624 0.007066 BFGS: 179 15:56:58 -167.981631 0.007706 BFGS: 180 15:56:58 -167.981641 0.009896 BFGS: 181 15:56:59 -167.981663 0.016645 BFGS: 182 15:56:59 -167.981735 0.028526 BFGS: 183 15:57:00 -167.981875 0.042347 BFGS: 184 15:57:00 -167.982131 0.041469 BFGS: 185 15:57:01 -167.989134 0.026967 BFGS: 186 15:57:02 -167.989307 0.015927 BFGS: 187 15:57:02 -167.990543 0.007803 BFGS: 188 15:57:02 -167.990567 0.003506 BFGS: 189 15:57:03 -167.990567 0.001218 BFGS: 190 15:57:03 -167.990568 0.000758 BFGS: 191 15:57:04 -167.990569 0.000778 BFGS: 192 15:57:04 -167.990569 0.000794 BFGS: 193 15:57:05 -167.990569 0.000780 BFGS: 194 15:57:05 -167.990569 0.000771 BFGS: 195 15:57:06 -167.990569 0.000761 BFGS: 196 15:57:06 -167.990569 0.000747 BFGS: 197 15:57:07 -167.990569 0.000746 BFGS: 198 15:57:08 -167.990569 0.000745 BFGS: 199 15:57:08 -167.990569 0.000744 BFGS: 200 15:57:09 -167.990569 0.000743 BFGS: 201 15:57:09 -167.990569 0.000742 BFGS: 202 15:57:09 -167.990569 0.000740 BFGS: 203 15:57:10 -167.990569 0.000739 BFGS: 204 15:57:10 -167.990570 0.000836 BFGS: 205 15:57:11 -167.990570 0.000995 BFGS: 206 15:57:11 -167.990572 0.001487 BFGS: 207 15:57:12 -167.990574 0.002260 BFGS: 208 15:57:12 -167.990578 0.003310 BFGS: 209 15:57:13 -167.990585 0.004336 BFGS: 210 15:57:13 -167.990595 0.004359 BFGS: 211 15:57:14 -167.990600 0.002617 BFGS: 212 15:57:14 -167.990600 0.000683 BFGS: 213 15:57:15 -167.990598 0.000039 BFGS: 214 15:57:15 -167.990598 0.000007 BFGS: 215 15:57:16 -167.990598 0.000002 BFGS: 216 15:57:17 -167.990598 0.000001 BFGS: 217 15:57:17 -167.990598 0.000000 BFGS: 218 15:57:18 -167.990598 0.000000 BFGS: 219 15:57:19 -167.990598 0.000000 BFGS: 220 15:57:19 -167.990598 0.000000 BFGS: 221 15:57:20 -167.990598 0.000000 BFGS: 222 15:57:21 -167.990598 0.000000 BFGS: 223 15:57:21 -167.990598 0.000000 BFGS: 224 15:57:22 -167.990598 0.000000 BFGS: 225 15:57:23 -167.990598 0.000000 BFGS: 226 15:57:23 -167.990598 0.000000 BFGS: 227 15:57:24 -167.990598 0.000000 BFGS: 228 15:57:25 -167.990598 0.000000 BFGS: 229 15:57:25 -167.990598 0.000000 BFGS: 230 15:57:26 -167.990598 0.000000 BFGS: 231 15:57:26 -167.990598 0.000000 BFGS: 232 15:57:27 -167.990598 0.000000 BFGS: 233 15:57:27 -167.990598 0.000000 BFGS: 234 15:57:28 -167.990598 0.000000 BFGS: 235 15:57:29 -167.990598 0.000000 BFGS: 236 15:57:29 -167.990598 0.000000 BFGS: 237 15:57:30 -167.990598 0.000000 BFGS: 238 15:57:30 -167.990598 0.000000 BFGS: 239 15:57:31 -167.990598 0.000000 Minimization converged after 239 steps. Maximum force component: 7.809166271541482e-09 eV/Angstrom Maximum stress component: 1.2270514640050556e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.90493761 0.49077201 0.28930003] [0.09506239 0.50922799 0.28930003] [0.59506239 0.99077201 0.71069997] [0.40493761 0.00922799 0.71069997] [0.90100928 0.01419636 0.09981916] [0.09899072 0.98580364 0.09981916] [0.59899072 0.51419636 0.90018084] [0.40100928 0.48580364 0.90018084] [0.48154872 0.25021225 0.99384692] [0.51845128 0.74978775 0.99384692] [0.01845128 0.75021225 0.00615308] [0.98154872 0.24978775 0.00615308] [0.40466713 0.35654233 0.38225266] [0.59533287 0.64345767 0.38225266] [0.09533287 0.85654233 0.61774734] [0.90466713 0.14345767 0.61774734] [0.65660705 0.37204933 0.2515235 ] [0.34339295 0.62795067 0.2515235 ] [0.84339295 0.87204933 0.7484765 ] [0.15660705 0.12795067 0.7484765 ] [0.57966862 0.21291947 0.4905416 ] [0.42033138 0.78708053 0.4905416 ] [0.92033138 0.71291947 0.5094584 ] [0.07966862 0.28708053 0.5094584 ] [0.51070371 0.3028494 0.25624982] [0.48929629 0.6971506 0.25624982] [0.98929629 0.8028494 0.74375018] [0.01070371 0.1971506 0.74375018] [0. 0. 0.27249896] [0.5 0.5 0.72750104] [0.8074428 0.5987454 0.38320753] [0.1925572 0.4012546 0.38320753] [0.6925572 0.0987454 0.61679247] [0.3074428 0.9012546 0.61679247] [0.84901953 0.36621714 0.19072673] [0.15098047 0.63378286 0.19072673] [0.65098047 0.86621714 0.80927327] [0.34901953 0.13378286 0.80927327]] cellpar = Cell([7.6938789775970005, 9.806168292094409, 3.5408757648271374]) forces = [[ 4.83132877e-09 -7.80916627e-09 -2.58513378e-09] [-4.83132877e-09 7.80916627e-09 -2.58513378e-09] [-4.83132877e-09 -7.80916627e-09 2.58513378e-09] [ 4.83132877e-09 7.80916627e-09 2.58513378e-09] [ 2.26803719e-09 -3.63151141e-10 6.38810338e-10] [-2.26803719e-09 3.63151141e-10 6.38810338e-10] [-2.26803719e-09 -3.63151141e-10 -6.38810338e-10] [ 2.26803719e-09 3.63151141e-10 -6.38810338e-10] [-2.36648324e-10 -1.65941105e-10 -4.67228602e-10] [ 2.36648324e-10 1.65941105e-10 -4.67228602e-10] [ 2.36648324e-10 -1.65941105e-10 4.67228602e-10] [-2.36648324e-10 1.65941105e-10 4.67228602e-10] [ 3.09613337e-09 -6.25875447e-10 -5.39628552e-10] [-3.09613337e-09 6.25875447e-10 -5.39628552e-10] [-3.09613337e-09 -6.25875447e-10 5.39628552e-10] [ 3.09613337e-09 6.25875447e-10 5.39628552e-10] [-1.66971029e-09 -1.63441587e-11 6.37585193e-10] [ 1.66971029e-09 1.63441587e-11 6.37585193e-10] [ 1.66971029e-09 -1.63441587e-11 -6.37585193e-10] [-1.66971029e-09 1.63441587e-11 -6.37585193e-10] [-2.00411863e-09 3.27214480e-09 -5.31366501e-10] [ 2.00411863e-09 -3.27214480e-09 -5.31366501e-10] [ 2.00411863e-09 3.27214480e-09 5.31366501e-10] [-2.00411863e-09 -3.27214480e-09 5.31366501e-10] [-8.91720293e-10 2.51343990e-09 -1.71721836e-09] [ 8.91720293e-10 -2.51343990e-09 -1.71721836e-09] [ 8.91720293e-10 2.51343990e-09 1.71721836e-09] [-8.91720293e-10 -2.51343990e-09 1.71721836e-09] [ 0.00000000e+00 0.00000000e+00 -1.92635305e-09] [ 0.00000000e+00 0.00000000e+00 1.92635305e-09] [-5.69843596e-09 2.79872851e-10 -1.16449691e-10] [ 5.69843596e-09 -2.79872851e-10 -1.16449691e-10] [ 5.69843596e-09 2.79872851e-10 1.16449691e-10] [-5.69843596e-09 -2.79872851e-10 1.16449691e-10] [ 1.32434124e-09 2.42714683e-09 1.54011289e-11] [-1.32434124e-09 -2.42714683e-09 1.54011289e-11] [-1.32434124e-09 2.42714683e-09 -1.54011289e-11] [ 1.32434124e-09 -2.42714683e-09 -1.54011289e-11]] stress = [-6.27987725e-11 -1.22705146e-10 -1.68763420e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.376037109152071 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0