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 13:22:16 -155.458362 12.4903 BFGS: 1 13:22:16 -157.328779 7.8084 BFGS: 2 13:22:16 -158.789734 8.3263 BFGS: 3 13:22:16 -160.674189 2.4954 BFGS: 4 13:22:16 -159.381654 23.4459 BFGS: 5 13:22:16 -160.751401 8.9261 BFGS: 6 13:22:16 -161.784191 11.1744 BFGS: 7 13:22:16 -163.089259 2.9340 BFGS: 8 13:22:17 -163.837341 5.8201 BFGS: 9 13:22:17 -164.367442 6.2987 BFGS: 10 13:22:18 -164.367948 4.9031 BFGS: 11 13:22:18 -164.773037 1.8819 BFGS: 12 13:22:19 -164.907359 2.0253 BFGS: 13 13:22:19 -165.068312 0.9905 BFGS: 14 13:22:20 -165.232844 1.0843 BFGS: 15 13:22:21 -165.368264 0.9590 BFGS: 16 13:22:21 -165.477343 0.7052 BFGS: 17 13:22:22 -165.573088 0.4660 BFGS: 18 13:22:22 -165.642161 0.4061 BFGS: 19 13:22:22 -165.709859 0.4571 BFGS: 20 13:22:23 -165.762829 0.5781 BFGS: 21 13:22:23 -165.847919 0.8380 BFGS: 22 13:22:24 -165.888111 0.5960 BFGS: 23 13:22:24 -165.931704 0.5729 BFGS: 24 13:22:24 -165.962494 0.3974 BFGS: 25 13:22:25 -165.999835 0.4633 BFGS: 26 13:22:25 -165.946278 0.2870 BFGS: 27 13:22:25 -165.974652 0.2881 BFGS: 28 13:22:26 -166.011020 0.3107 BFGS: 29 13:22:26 -166.038806 0.3094 BFGS: 30 13:22:26 -166.072051 0.3796 BFGS: 31 13:22:27 -166.098620 0.3118 BFGS: 32 13:22:27 -166.133640 0.2991 BFGS: 33 13:22:28 -166.163041 0.3240 BFGS: 34 13:22:28 -166.206031 0.4157 BFGS: 35 13:22:29 -166.253688 0.4071 BFGS: 36 13:22:29 -166.294979 0.3966 BFGS: 37 13:22:30 -166.331658 0.3987 BFGS: 38 13:22:30 -166.355731 0.4428 BFGS: 39 13:22:31 -166.385579 0.4249 BFGS: 40 13:22:31 -166.402444 0.4749 BFGS: 41 13:22:31 -166.420338 0.3672 BFGS: 42 13:22:32 -166.433380 0.4423 BFGS: 43 13:22:32 -166.450044 0.2966 BFGS: 44 13:22:33 -166.470206 0.3290 BFGS: 45 13:22:33 -166.489385 0.3747 BFGS: 46 13:22:33 -166.513448 0.3913 BFGS: 47 13:22:34 -166.543948 0.4240 BFGS: 48 13:22:34 -166.562296 0.4408 BFGS: 49 13:22:35 -166.587103 0.4276 BFGS: 50 13:22:35 -166.607300 0.4149 BFGS: 51 13:22:36 -166.631748 0.3634 BFGS: 52 13:22:36 -166.635377 0.3688 BFGS: 53 13:22:37 -166.656065 0.4997 BFGS: 54 13:22:37 -166.679093 0.4890 BFGS: 55 13:22:38 -166.705715 0.6280 BFGS: 56 13:22:38 -166.731888 0.4673 BFGS: 57 13:22:39 -166.767922 0.4902 BFGS: 58 13:22:39 -166.801807 0.6533 BFGS: 59 13:22:40 -166.849022 0.7000 BFGS: 60 13:22:40 -166.880202 0.6808 BFGS: 61 13:22:41 -166.902261 0.2809 BFGS: 62 13:22:41 -166.916323 0.2219 BFGS: 63 13:22:41 -166.936323 0.3116 BFGS: 64 13:22:42 -166.949134 0.2586 BFGS: 65 13:22:43 -166.987161 0.2376 BFGS: 66 13:22:43 -167.008223 0.2690 BFGS: 67 13:22:44 -167.033339 0.3654 BFGS: 68 13:22:44 -167.043530 0.4252 BFGS: 69 13:22:45 -167.071051 0.4351 BFGS: 70 13:22:45 -167.088766 0.4932 BFGS: 71 13:22:46 -167.127038 0.3760 BFGS: 72 13:22:46 -167.140605 0.3563 BFGS: 73 13:22:47 -167.157347 0.1276 BFGS: 74 13:22:47 -167.154790 0.1240 BFGS: 75 13:22:47 -167.165439 0.2299 BFGS: 76 13:22:47 -167.171553 0.3149 BFGS: 77 13:22:48 -167.176560 0.3188 BFGS: 78 13:22:48 -167.187957 0.2145 BFGS: 79 13:22:48 -167.214276 0.1995 BFGS: 80 13:22:49 -167.229429 0.2651 BFGS: 81 13:22:50 -167.244290 0.3633 BFGS: 82 13:22:50 -167.272061 0.3014 BFGS: 83 13:22:51 -167.287895 0.1853 BFGS: 84 13:22:51 -167.291093 0.3533 BFGS: 85 13:22:52 -167.299701 0.4111 BFGS: 86 13:22:52 -167.393582 0.4322 BFGS: 87 13:22:53 -167.403659 0.5907 BFGS: 88 13:22:54 -167.410633 1.1869 BFGS: 89 13:22:54 -167.437059 0.3865 BFGS: 90 13:22:55 -167.469016 0.3325 BFGS: 91 13:22:55 -167.492637 0.5831 BFGS: 92 13:22:56 -167.512642 0.6753 BFGS: 93 13:22:56 -167.539376 0.5916 BFGS: 94 13:22:57 -167.558481 0.4484 BFGS: 95 13:22:57 -167.572276 0.4659 BFGS: 96 13:22:58 -167.595097 0.4193 BFGS: 97 13:22:58 -167.630541 0.5398 BFGS: 98 13:22:59 -167.714936 0.7895 BFGS: 99 13:22:59 -167.666351 1.8661 BFGS: 100 13:23:00 -167.738452 0.4526 BFGS: 101 13:23:00 -167.777142 0.4901 BFGS: 102 13:23:01 -167.804556 0.4498 BFGS: 103 13:23:01 -167.824822 0.3595 BFGS: 104 13:23:02 -167.838222 0.2992 BFGS: 105 13:23:02 -167.846010 0.3043 BFGS: 106 13:23:03 -167.859207 0.4741 BFGS: 107 13:23:03 -167.868907 0.3852 BFGS: 108 13:23:04 -167.877759 0.2814 BFGS: 109 13:23:04 -167.888040 0.2080 BFGS: 110 13:23:05 -167.898559 0.3141 BFGS: 111 13:23:05 -167.905959 0.3832 BFGS: 112 13:23:06 -167.914518 0.1953 BFGS: 113 13:23:06 -167.920939 0.1956 BFGS: 114 13:23:06 -167.925172 0.1829 BFGS: 115 13:23:07 -167.928172 0.1739 BFGS: 116 13:23:07 -167.931216 0.1806 BFGS: 117 13:23:08 -167.935640 0.1236 BFGS: 118 13:23:08 -167.941517 0.1141 BFGS: 119 13:23:09 -167.947298 0.1368 BFGS: 120 13:23:09 -167.951647 0.1760 BFGS: 121 13:23:10 -167.955279 0.1651 BFGS: 122 13:23:10 -167.959100 0.1150 BFGS: 123 13:23:11 -167.967323 0.0670 BFGS: 124 13:23:12 -167.968998 0.0716 BFGS: 125 13:23:12 -167.970402 0.0761 BFGS: 126 13:23:13 -167.971343 0.0615 BFGS: 127 13:23:13 -167.972581 0.0597 BFGS: 128 13:23:14 -167.973765 0.0821 BFGS: 129 13:23:14 -167.975088 0.1319 BFGS: 130 13:23:14 -167.973825 0.1240 BFGS: 131 13:23:15 -167.974544 0.0768 BFGS: 132 13:23:16 -167.975079 0.0519 BFGS: 133 13:23:16 -167.975521 0.0593 BFGS: 134 13:23:17 -167.976022 0.0544 BFGS: 135 13:23:17 -167.976492 0.0603 BFGS: 136 13:23:17 -167.976845 0.0485 BFGS: 137 13:23:18 -167.977124 0.0299 BFGS: 138 13:23:18 -167.977284 0.0213 BFGS: 139 13:23:19 -167.977450 0.0235 BFGS: 140 13:23:19 -167.977647 0.0312 BFGS: 141 13:23:20 -167.977974 0.0407 BFGS: 142 13:23:20 -167.978365 0.0557 BFGS: 143 13:23:21 -167.978698 0.0614 BFGS: 144 13:23:21 -167.978838 0.0505 BFGS: 145 13:23:22 -167.978874 0.0312 BFGS: 146 13:23:22 -167.978887 0.0197 BFGS: 147 13:23:23 -167.978901 0.0139 BFGS: 148 13:23:23 -167.978918 0.0146 BFGS: 149 13:23:24 -167.978938 0.0147 BFGS: 150 13:23:24 -167.978960 0.0147 BFGS: 151 13:23:25 -167.978985 0.0146 BFGS: 152 13:23:25 -167.979013 0.0150 BFGS: 153 13:23:26 -167.979051 0.0252 BFGS: 154 13:23:26 -167.979108 0.0335 BFGS: 155 13:23:27 -167.979190 0.0351 BFGS: 156 13:23:27 -167.979270 0.0241 BFGS: 157 13:23:28 -167.979315 0.0131 BFGS: 158 13:23:28 -167.979337 0.0136 BFGS: 159 13:23:29 -167.979357 0.0140 BFGS: 160 13:23:29 -167.979397 0.0144 BFGS: 161 13:23:30 -167.979469 0.0161 BFGS: 162 13:23:30 -167.979574 0.0235 BFGS: 163 13:23:31 -167.979671 0.0221 BFGS: 164 13:23:31 -167.979726 0.0126 BFGS: 165 13:23:32 -167.979747 0.0108 BFGS: 166 13:23:33 -167.979759 0.0102 BFGS: 167 13:23:33 -167.979772 0.0110 BFGS: 168 13:23:33 -167.979792 0.0160 BFGS: 169 13:23:34 -167.979834 0.0218 BFGS: 170 13:23:35 -167.979931 0.0298 BFGS: 171 13:23:35 -167.980158 0.0403 BFGS: 172 13:23:35 -167.979893 0.0480 BFGS: 173 13:23:35 -167.980278 0.0495 BFGS: 174 13:23:36 -167.980674 0.0472 BFGS: 175 13:23:37 -167.981055 0.0403 BFGS: 176 13:23:37 -167.981380 0.0298 BFGS: 177 13:23:37 -167.981593 0.0134 BFGS: 178 13:23:38 -167.981624 0.0071 BFGS: 179 13:23:38 -167.981631 0.0077 BFGS: 180 13:23:39 -167.981641 0.0099 BFGS: 181 13:23:39 -167.981663 0.0166 BFGS: 182 13:23:39 -167.981735 0.0285 BFGS: 183 13:23:40 -167.981875 0.0423 BFGS: 184 13:23:40 -167.982131 0.0415 BFGS: 185 13:23:41 -167.989134 0.0270 BFGS: 186 13:23:41 -167.989307 0.0159 BFGS: 187 13:23:42 -167.990543 0.0078 BFGS: 188 13:23:42 -167.990567 0.0035 BFGS: 189 13:23:43 -167.990567 0.0012 BFGS: 190 13:23:43 -167.990568 0.0008 BFGS: 191 13:23:44 -167.990569 0.0008 BFGS: 192 13:23:44 -167.990569 0.0008 BFGS: 193 13:23:45 -167.990569 0.0008 BFGS: 194 13:23:45 -167.990569 0.0008 BFGS: 195 13:23:46 -167.990569 0.0008 BFGS: 196 13:23:46 -167.990569 0.0007 BFGS: 197 13:23:46 -167.990569 0.0007 BFGS: 198 13:23:47 -167.990569 0.0007 BFGS: 199 13:23:47 -167.990569 0.0007 BFGS: 200 13:23:47 -167.990569 0.0007 BFGS: 201 13:23:47 -167.990569 0.0007 BFGS: 202 13:23:48 -167.990569 0.0007 BFGS: 203 13:23:48 -167.990569 0.0007 BFGS: 204 13:23:48 -167.990570 0.0008 BFGS: 205 13:23:49 -167.990570 0.0010 BFGS: 206 13:23:49 -167.990572 0.0015 BFGS: 207 13:23:50 -167.990574 0.0023 BFGS: 208 13:23:50 -167.990578 0.0033 BFGS: 209 13:23:50 -167.990585 0.0043 BFGS: 210 13:23:51 -167.990595 0.0044 BFGS: 211 13:23:51 -167.990600 0.0026 BFGS: 212 13:23:51 -167.990600 0.0007 BFGS: 213 13:23:52 -167.990598 0.0000 BFGS: 214 13:23:52 -167.990598 0.0000 BFGS: 215 13:23:53 -167.990598 0.0000 BFGS: 216 13:23:53 -167.990598 0.0000 BFGS: 217 13:23:53 -167.990598 0.0000 BFGS: 218 13:23:54 -167.990598 0.0000 BFGS: 219 13:23:54 -167.990598 0.0000 BFGS: 220 13:23:54 -167.990598 0.0000 BFGS: 221 13:23:55 -167.990598 0.0000 BFGS: 222 13:23:55 -167.990598 0.0000 BFGS: 223 13:23:56 -167.990598 0.0000 BFGS: 224 13:23:56 -167.990598 0.0000 BFGS: 225 13:23:57 -167.990598 0.0000 BFGS: 226 13:23:57 -167.990598 0.0000 BFGS: 227 13:23:58 -167.990598 0.0000 BFGS: 228 13:23:58 -167.990598 0.0000 BFGS: 229 13:23:59 -167.990598 0.0000 BFGS: 230 13:23:59 -167.990598 0.0000 BFGS: 231 13:24:00 -167.990598 0.0000 BFGS: 232 13:24:00 -167.990598 0.0000 BFGS: 233 13:24:01 -167.990598 0.0000 BFGS: 234 13:24:01 -167.990598 0.0000 BFGS: 235 13:24:02 -167.990598 0.0000 BFGS: 236 13:24:02 -167.990598 0.0000 BFGS: 237 13:24:02 -167.990598 0.0000 BFGS: 238 13:24:03 -167.990598 0.0000 BFGS: 239 13:24:03 -167.990598 0.0000 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