element(s): ['C', 'O'] AFLOW prototype label: AB_hR16_161_ab_ab Parameter names: ['a', 'c/a', 'x1', 'x2', '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: ['10.112216', '1.3658646', '0.040482743', '0.95775785', '0.039673472', '0.53457745', '0.2536623', '0.92025972', '0.44527309', '0.26211337'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'O', 'O'] representative atom coordinates = [[0. 0. 0.04048274] [0.7637024 0.02230877 0.27597107] [0. 0. 0.95775785] [0.37771099 0.28043536 0.54254873]] spacegroup = 161 cell = [[10.1122, 0, 0], [-5.0561, 8.757422088149, 0], [0, 0, 13.8119]] ========================================= Step Time Energy fmax BFGS: 0 13:16:57 -279.933386 36.963433 BFGS: 1 13:16:57 -208.928503 68.186002 BFGS: 2 13:16:57 -283.891580 24.592274 BFGS: 3 13:16:59 -239.265766 67.543781 BFGS: 4 13:17:00 -287.875973 9.896976 BFGS: 5 13:17:02 -288.241730 4.875475 BFGS: 6 13:17:04 -288.406606 2.255469 BFGS: 7 13:17:05 -288.399652 2.377241 BFGS: 8 13:17:06 -288.420383 0.059253 BFGS: 9 13:17:08 -288.420708 0.062297 BFGS: 10 13:17:10 -288.436402 0.440119 BFGS: 11 13:17:11 -288.445519 1.156800 BFGS: 12 13:17:13 -288.456280 1.138809 BFGS: 13 13:17:14 -288.476591 0.910727 BFGS: 14 13:17:16 -288.487972 0.935475 BFGS: 15 13:17:17 -288.501781 0.945519 BFGS: 16 13:17:18 -288.517053 0.676308 BFGS: 17 13:17:19 -288.528050 0.791955 BFGS: 18 13:17:21 -288.541259 0.521643 BFGS: 19 13:17:22 -288.550473 0.752967 BFGS: 20 13:17:23 -288.561341 0.690845 BFGS: 21 13:17:25 -288.571766 0.631610 BFGS: 22 13:17:26 -288.581842 0.558636 BFGS: 23 13:17:27 -288.591246 0.521837 BFGS: 24 13:17:29 -288.600568 0.419237 BFGS: 25 13:17:31 -288.608165 0.555307 BFGS: 26 13:17:32 -288.617113 0.377723 BFGS: 27 13:17:33 -288.624041 0.508240 BFGS: 28 13:17:35 -288.631409 0.487657 BFGS: 29 13:17:36 -288.638363 0.477843 BFGS: 30 13:17:38 -288.645097 0.446090 BFGS: 31 13:17:39 -288.651455 0.421544 BFGS: 32 13:17:41 -288.657553 0.382565 BFGS: 33 13:17:42 -288.663227 0.365131 BFGS: 34 13:17:42 -288.668764 0.305314 BFGS: 35 13:17:44 -288.673552 0.352997 BFGS: 36 13:17:44 -288.678762 0.207757 BFGS: 37 13:17:45 -288.682771 0.319233 BFGS: 38 13:17:45 -288.686940 0.302799 BFGS: 39 13:17:46 -288.690791 0.296596 BFGS: 40 13:17:47 -288.694427 0.276495 BFGS: 41 13:17:49 -288.697800 0.255718 BFGS: 42 13:17:50 -288.700938 0.229291 BFGS: 43 13:17:52 -288.703822 0.204650 BFGS: 44 13:17:53 -288.706485 0.175024 BFGS: 45 13:17:54 -288.708903 0.153044 BFGS: 46 13:17:55 -288.711151 0.115384 BFGS: 47 13:17:56 -288.713112 0.118503 BFGS: 48 13:17:57 -288.715091 0.045273 BFGS: 49 13:17:57 -288.716515 0.116559 BFGS: 50 13:17:58 -288.718084 0.075947 BFGS: 51 13:18:00 -288.719502 0.063036 BFGS: 52 13:18:00 -288.720916 0.042881 BFGS: 53 13:18:01 -288.722307 0.040845 BFGS: 54 13:18:02 -288.723762 0.049477 BFGS: 55 13:18:02 -288.725273 0.065732 BFGS: 56 13:18:02 -288.726940 0.094269 BFGS: 57 13:18:03 -288.728686 0.096922 BFGS: 58 13:18:04 -288.730723 0.138534 BFGS: 59 13:18:05 -288.732687 0.102089 BFGS: 60 13:18:06 -288.735082 0.137492 BFGS: 61 13:18:07 -288.737475 0.112067 BFGS: 62 13:18:07 -288.740225 0.116810 BFGS: 63 13:18:08 -288.743170 0.104693 BFGS: 64 13:18:09 -288.746412 0.096813 BFGS: 65 13:18:10 -288.749922 0.087726 BFGS: 66 13:18:11 -288.753731 0.091468 BFGS: 67 13:18:11 -288.757847 0.095279 BFGS: 68 13:18:11 -288.762287 0.099294 BFGS: 69 13:18:12 -288.767068 0.103600 BFGS: 70 13:18:12 -288.772215 0.108329 BFGS: 71 13:18:13 -288.777752 0.113633 BFGS: 72 13:18:14 -288.783716 0.141208 BFGS: 73 13:18:14 -288.790149 0.182937 BFGS: 74 13:18:15 -288.797105 0.227878 BFGS: 75 13:18:15 -288.804654 0.275483 BFGS: 76 13:18:16 -288.812883 0.324993 BFGS: 77 13:18:17 -288.821906 0.375388 BFGS: 78 13:18:17 -288.831867 0.425322 BFGS: 79 13:18:18 -288.842956 0.473035 BFGS: 80 13:18:18 -288.855425 0.516219 BFGS: 81 13:18:19 -288.869420 0.549858 BFGS: 82 13:18:19 -288.885275 0.567877 BFGS: 83 13:18:19 -288.903370 0.563728 BFGS: 84 13:18:20 -288.924142 0.526860 BFGS: 85 13:18:20 -288.945785 0.385454 BFGS: 86 13:18:21 -288.958239 0.169629 BFGS: 87 13:18:21 -288.956595 0.907285 BFGS: 88 13:18:21 -288.961563 0.306589 BFGS: 89 13:18:21 -288.962514 0.083014 BFGS: 90 13:18:22 -288.962871 0.066251 BFGS: 91 13:18:22 -288.963818 0.165004 BFGS: 92 13:18:22 -288.964669 0.206507 BFGS: 93 13:18:22 -288.965488 0.202375 BFGS: 94 13:18:23 -288.966241 0.161113 BFGS: 95 13:18:23 -288.966848 0.090672 BFGS: 96 13:18:24 -288.967220 0.020054 BFGS: 97 13:18:24 -288.967305 0.055921 BFGS: 98 13:18:24 -288.967355 0.076751 BFGS: 99 13:18:25 -288.967544 0.131105 BFGS: 100 13:18:25 -288.967932 0.200560 BFGS: 101 13:18:25 -288.968799 0.289423 BFGS: 102 13:18:25 -288.970157 0.357442 BFGS: 103 13:18:26 -288.972299 0.390474 BFGS: 104 13:18:26 -288.975622 0.358413 BFGS: 105 13:18:27 -288.980089 0.472657 BFGS: 106 13:18:27 -288.983895 0.576650 BFGS: 107 13:18:27 -288.987033 0.546139 BFGS: 108 13:18:28 -288.988004 0.310428 BFGS: 109 13:18:28 -288.988450 0.014851 BFGS: 110 13:18:28 -288.988494 0.100345 BFGS: 111 13:18:29 -288.988585 0.076659 BFGS: 112 13:18:29 -288.988737 0.061110 BFGS: 113 13:18:30 -288.988903 0.047432 BFGS: 114 13:18:30 -288.989084 0.054891 BFGS: 115 13:18:31 -288.989172 0.055906 BFGS: 116 13:18:31 -288.989215 0.075999 BFGS: 117 13:18:32 -288.989275 0.082819 BFGS: 118 13:18:32 -288.989452 0.103228 BFGS: 119 13:18:33 -288.989886 0.054672 BFGS: 120 13:18:33 -288.990760 0.187979 BFGS: 121 13:18:33 -288.992860 0.146080 BFGS: 122 13:18:34 -288.995738 0.198241 BFGS: 123 13:18:34 -288.999106 0.667080 BFGS: 124 13:18:34 -289.010864 0.352422 BFGS: 125 13:18:35 -289.013875 0.215676 BFGS: 126 13:18:35 -289.015287 0.240446 BFGS: 127 13:18:35 -289.016472 0.093889 BFGS: 128 13:18:35 -289.017187 0.140452 BFGS: 129 13:18:36 -289.017608 0.101946 BFGS: 130 13:18:36 -289.017734 0.092810 BFGS: 131 13:18:36 -289.017770 0.076022 BFGS: 132 13:18:37 -289.017954 0.047057 BFGS: 133 13:18:37 -289.018337 0.065849 BFGS: 134 13:18:37 -289.019243 0.155664 BFGS: 135 13:18:38 -289.020531 0.277042 BFGS: 136 13:18:38 -289.021565 0.177242 BFGS: 137 13:18:39 -289.022165 0.210390 BFGS: 138 13:18:39 -289.022502 0.073403 BFGS: 139 13:18:40 -289.022693 0.085653 BFGS: 140 13:18:40 -289.023113 0.119009 BFGS: 141 13:18:40 -289.023697 0.116838 BFGS: 142 13:18:40 -289.024171 0.024867 BFGS: 143 13:18:40 -289.015765 1.138782 BFGS: 144 13:18:40 -289.024270 0.025402 BFGS: 145 13:18:41 -289.024335 0.023866 BFGS: 146 13:18:41 -289.021555 0.709646 BFGS: 147 13:18:42 -289.024435 0.040025 BFGS: 148 13:18:42 -289.024522 0.034138 BFGS: 149 13:18:43 -289.012434 1.370003 BFGS: 150 13:18:43 -289.024564 0.031488 BFGS: 151 13:18:43 -289.024605 0.027899 BFGS: 152 13:18:44 -289.002970 1.815525 BFGS: 153 13:18:44 -289.024637 0.026448 BFGS: 154 13:18:45 -289.024668 0.024308 BFGS: 155 13:18:45 -288.993863 2.161105 BFGS: 156 13:18:45 -289.024696 0.023587 BFGS: 157 13:18:46 -289.024723 0.022230 BFGS: 158 13:18:46 -289.009169 1.551076 BFGS: 159 13:18:46 -289.024764 0.022512 BFGS: 160 13:18:46 -289.024802 0.020872 BFGS: 161 13:18:46 -289.003440 1.808178 BFGS: 162 13:18:46 -289.024837 0.020729 BFGS: 163 13:18:47 -289.024871 0.019264 BFGS: 164 13:18:47 -289.004813 1.754455 BFGS: 165 13:18:47 -289.024907 0.019117 BFGS: 166 13:18:47 -289.024942 0.017534 BFGS: 167 13:18:47 -289.005306 1.736887 BFGS: 168 13:18:47 -289.024979 0.017237 BFGS: 169 13:18:48 -289.025015 0.015498 BFGS: 170 13:18:48 -289.005784 1.719572 BFGS: 171 13:18:48 -289.025053 0.015063 BFGS: 172 13:18:48 -289.025089 0.013185 BFGS: 173 13:18:48 -289.006301 1.700206 BFGS: 174 13:18:48 -289.025127 0.012655 BFGS: 175 13:18:48 -289.025163 0.010686 BFGS: 176 13:18:48 -289.006859 1.678644 BFGS: 177 13:18:48 -289.025202 0.010114 BFGS: 178 13:18:49 -289.025238 0.008121 BFGS: 179 13:18:49 -289.007473 1.654024 BFGS: 180 13:18:49 -289.025277 0.007558 BFGS: 181 13:18:49 -289.025313 0.005638 BFGS: 182 13:18:50 -289.008118 1.627500 BFGS: 183 13:18:50 -289.025352 0.005140 BFGS: 184 13:18:51 -289.025389 0.003551 BFGS: 185 13:18:51 -289.008760 1.600426 BFGS: 186 13:18:52 -289.025427 0.003234 BFGS: 187 13:18:52 -289.025464 0.002815 BFGS: 188 13:18:53 -289.009381 1.573695 BFGS: 189 13:18:53 -289.025502 0.002891 BFGS: 190 13:18:53 -289.025538 0.004109 BFGS: 191 13:18:53 -289.012569 1.418092 BFGS: 192 13:18:54 -289.025579 0.004632 BFGS: 193 13:18:54 -289.025617 0.006949 BFGS: 194 13:18:54 -289.017256 1.150594 BFGS: 195 13:18:55 -289.025664 0.008418 BFGS: 196 13:18:55 -289.025706 0.012277 BFGS: 197 13:18:55 -289.021775 0.812863 BFGS: 198 13:18:55 -289.025764 0.016782 BFGS: 199 13:18:55 -289.025811 0.024495 BFGS: 200 13:18:56 -289.024958 0.433149 BFGS: 201 13:18:56 -289.025885 0.039239 BFGS: 202 13:18:56 -289.025929 0.055711 BFGS: 203 13:18:56 -289.025929 0.174537 BFGS: 204 13:18:56 -289.025991 0.090509 BFGS: 205 13:18:57 -289.026006 0.094528 BFGS: 206 13:18:57 -289.026096 0.132036 BFGS: 207 13:18:57 -289.026176 0.100529 BFGS: 208 13:18:57 -289.026354 0.038470 BFGS: 209 13:18:58 -289.026417 0.068933 BFGS: 210 13:18:58 -289.026513 0.011093 BFGS: 211 13:18:58 -289.026414 0.135700 BFGS: 212 13:18:58 -289.026532 0.008723 BFGS: 213 13:18:58 -289.026541 0.004416 BFGS: 214 13:18:58 -289.026510 0.075594 BFGS: 215 13:18:58 -289.026553 0.004177 BFGS: 216 13:18:59 -289.026556 0.001621 BFGS: 217 13:18:59 -289.026554 0.023045 BFGS: 218 13:18:59 -289.026561 0.003380 BFGS: 219 13:18:59 -289.026563 0.003529 BFGS: 220 13:18:59 -289.026566 0.009301 BFGS: 221 13:18:59 -289.026567 0.008475 BFGS: 222 13:18:59 -289.026570 0.013681 BFGS: 223 13:18:59 -289.026574 0.016742 BFGS: 224 13:18:59 -289.026583 0.021498 BFGS: 225 13:19:00 -289.026597 0.010759 BFGS: 226 13:19:00 -289.026617 0.073239 BFGS: 227 13:19:00 -289.023704 0.603844 BFGS: 228 13:19:00 -289.026636 0.039340 BFGS: 229 13:19:00 -289.026645 0.035412 BFGS: 230 13:19:00 -289.026782 0.069726 BFGS: 231 13:19:00 -289.026835 0.034561 BFGS: 232 13:19:00 -289.026926 0.006425 BFGS: 233 13:19:00 -289.026973 0.007796 BFGS: 234 13:19:01 -289.027014 0.026063 BFGS: 235 13:19:01 -289.027041 0.034833 BFGS: 236 13:19:01 -289.027073 0.030150 BFGS: 237 13:19:01 -289.027086 0.015087 BFGS: 238 13:19:01 -289.027097 0.021479 BFGS: 239 13:19:01 -289.027101 0.010942 BFGS: 240 13:19:01 -289.027106 0.006483 BFGS: 241 13:19:01 -289.027109 0.003668 BFGS: 242 13:19:01 -289.027111 0.001382 BFGS: 243 13:19:01 -289.027112 0.002579 BFGS: 244 13:19:01 -289.027113 0.005357 BFGS: 245 13:19:02 -289.027116 0.008104 BFGS: 246 13:19:02 -289.027121 0.011610 BFGS: 247 13:19:02 -289.027133 0.015841 BFGS: 248 13:19:02 -289.027156 0.022391 BFGS: 249 13:19:02 -289.027165 0.047930 BFGS: 250 13:19:02 -289.027099 0.098964 BFGS: 251 13:19:02 -289.027180 0.015943 BFGS: 252 13:19:03 -289.027185 0.017116 BFGS: 253 13:19:03 -289.027193 0.005598 BFGS: 254 13:19:03 -289.027194 0.005343 BFGS: 255 13:19:03 -289.027194 0.004932 BFGS: 256 13:19:04 -289.027188 0.019799 BFGS: 257 13:19:04 -289.027195 0.001805 BFGS: 258 13:19:04 -289.027194 0.001837 BFGS: 259 13:19:04 -289.027193 0.003877 BFGS: 260 13:19:05 -289.027193 0.002923 BFGS: 261 13:19:05 -289.027193 0.001715 BFGS: 262 13:19:05 -289.027193 0.003006 BFGS: 263 13:19:06 -289.027192 0.005350 BFGS: 264 13:19:06 -289.027192 0.007263 BFGS: 265 13:19:06 -289.027192 0.009145 BFGS: 266 13:19:06 -289.027193 0.011166 BFGS: 267 13:19:07 -289.027198 0.011637 BFGS: 268 13:19:07 -289.027207 0.042258 BFGS: 269 13:19:07 -289.027185 0.035882 BFGS: 270 13:19:08 -289.027224 0.031883 BFGS: 271 13:19:08 -289.027237 0.031885 BFGS: 272 13:19:08 -289.027257 0.008348 BFGS: 273 13:19:08 -289.027270 0.002399 BFGS: 274 13:19:08 -289.027288 0.034747 BFGS: 275 13:19:08 -289.027298 0.031401 BFGS: 276 13:19:08 -289.027319 0.037797 BFGS: 277 13:19:08 -289.027370 0.019072 BFGS: 278 13:19:08 -289.027419 0.036820 BFGS: 279 13:19:09 -289.027485 0.030094 BFGS: 280 13:19:09 -289.027578 0.029463 BFGS: 281 13:19:09 -289.027651 0.066752 BFGS: 282 13:19:09 -289.027717 0.050276 BFGS: 283 13:19:10 -289.027768 0.039583 BFGS: 284 13:19:10 -289.027800 0.031608 BFGS: 285 13:19:10 -289.027819 0.025122 BFGS: 286 13:19:10 -289.027820 0.014131 BFGS: 287 13:19:10 -289.027812 0.041023 BFGS: 288 13:19:10 -289.027826 0.010939 BFGS: 289 13:19:10 -289.027827 0.013590 BFGS: 290 13:19:10 -289.027832 0.019662 BFGS: 291 13:19:11 -289.027846 0.039863 BFGS: 292 13:19:11 -289.027862 0.029862 BFGS: 293 13:19:11 -289.027900 0.021432 BFGS: 294 13:19:11 -289.027913 0.024486 BFGS: 295 13:19:11 -289.027924 0.011081 BFGS: 296 13:19:11 -289.027925 0.006077 BFGS: 297 13:19:11 -289.027925 0.004360 BFGS: 298 13:19:11 -289.027925 0.003851 BFGS: 299 13:19:11 -289.027926 0.003304 BFGS: 300 13:19:12 -289.027926 0.001802 BFGS: 301 13:19:12 -289.027927 0.000563 BFGS: 302 13:19:12 -289.027927 0.000124 BFGS: 303 13:19:12 -289.027926 0.000161 BFGS: 304 13:19:13 -289.027926 0.000004 BFGS: 305 13:19:13 -289.027926 0.000002 BFGS: 306 13:19:13 -289.027926 0.000000 BFGS: 307 13:19:14 -289.027926 0.000000 Minimization converged after 307 steps. Maximum force component: 3.5286408741875368e-09 eV/Angstrom Maximum stress component: 2.126812459920175e-11 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', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.05288145e-18 4.10576290e-18 3.79156489e-02] [6.65229692e-17 1.56235878e-16 5.37915649e-01] [6.66666667e-01 3.33333333e-01 3.71248982e-01] [6.66666667e-01 3.33333333e-01 8.71248982e-01] [3.33333333e-01 6.66666667e-01 7.04582316e-01] [3.33333333e-01 6.66666667e-01 2.04582316e-01] [7.70528137e-01 2.93759776e-02 2.83535074e-01] [9.70624022e-01 7.41152159e-01 2.83535074e-01] [2.58847841e-01 2.29471863e-01 2.83535074e-01] [9.70624022e-01 2.29471863e-01 7.83535074e-01] [2.58847841e-01 2.93759776e-02 7.83535074e-01] [7.70528137e-01 7.41152159e-01 7.83535074e-01] [4.37194803e-01 3.62709311e-01 6.16868408e-01] [6.37290689e-01 7.44854924e-02 6.16868408e-01] [9.25514508e-01 5.62805197e-01 6.16868408e-01] [6.37290689e-01 5.62805197e-01 1.16868408e-01] [9.25514508e-01 3.62709311e-01 1.16868408e-01] [4.37194803e-01 7.44854924e-02 1.16868408e-01] [1.03861470e-01 6.96042644e-01 9.50201741e-01] [3.03957356e-01 4.07818826e-01 9.50201741e-01] [5.92181174e-01 8.96138530e-01 9.50201741e-01] [3.03957356e-01 8.96138530e-01 4.50201741e-01] [5.92181174e-01 6.96042644e-01 4.50201741e-01] [1.03861470e-01 4.07818826e-01 4.50201741e-01] [4.85679373e-17 9.71358746e-17 9.50801458e-01] [6.23279867e-17 1.47845913e-16 4.50801458e-01] [6.66666667e-01 3.33333333e-01 2.84134792e-01] [6.66666667e-01 3.33333333e-01 7.84134792e-01] [3.33333333e-01 6.66666667e-01 6.17468125e-01] [3.33333333e-01 6.66666667e-01 1.17468125e-01] [4.06381776e-01 3.01134718e-01 5.38159221e-01] [6.98865282e-01 1.05247058e-01 5.38159221e-01] [8.94752942e-01 5.93618224e-01 5.38159221e-01] [6.98865282e-01 5.93618224e-01 3.81592210e-02] [8.94752942e-01 3.01134718e-01 3.81592210e-02] [4.06381776e-01 1.05247058e-01 3.81592210e-02] [7.30484430e-02 6.34468052e-01 8.71492554e-01] [3.65531948e-01 4.38580391e-01 8.71492554e-01] [5.61419609e-01 9.26951557e-01 8.71492554e-01] [3.65531948e-01 9.26951557e-01 3.71492554e-01] [5.61419609e-01 6.34468052e-01 3.71492554e-01] [7.30484430e-02 4.38580391e-01 3.71492554e-01] [7.39715110e-01 9.67801385e-01 2.04825888e-01] [3.21986152e-02 7.71913725e-01 2.04825888e-01] [2.28086275e-01 2.60284890e-01 2.04825888e-01] [3.21986152e-02 2.60284890e-01 7.04825888e-01] [2.28086275e-01 9.67801385e-01 7.04825888e-01] [7.39715110e-01 7.71913725e-01 7.04825888e-01]] cellpar = Cell([[9.027831537022028, -8.164558321186909e-17, 5.015969660891124e-17], [-4.513915768511015, 7.818331452147354, 3.6286385303715995e-17], [6.328117970489476e-17, -7.065215705071938e-16, 12.894125332246523]]) forces = [[-1.73177002e-26 1.93348591e-25 -3.52864087e-09] [-1.73177033e-26 1.93348585e-25 -3.52864087e-09] [-1.73176971e-26 1.93348585e-25 -3.52864087e-09] [-1.73176971e-26 1.93348585e-25 -3.52864087e-09] [-1.73176909e-26 1.93348575e-25 -3.52864087e-09] [-1.73176848e-26 1.93348585e-25 -3.52864087e-09] [-1.56550437e-10 8.65248434e-11 1.58781672e-10] [ 3.34250601e-12 -1.78839077e-10 1.58781672e-10] [ 1.53207931e-10 9.23142337e-11 1.58781672e-10] [-1.53207931e-10 9.23142337e-11 1.58781672e-10] [ 1.56550437e-10 8.65248434e-11 1.58781672e-10] [-3.34250601e-12 -1.78839077e-10 1.58781672e-10] [-1.56550437e-10 8.65248434e-11 1.58781672e-10] [ 3.34250601e-12 -1.78839077e-10 1.58781672e-10] [ 1.53207931e-10 9.23142337e-11 1.58781672e-10] [-1.53207931e-10 9.23142337e-11 1.58781672e-10] [ 1.56550437e-10 8.65248434e-11 1.58781672e-10] [-3.34250601e-12 -1.78839077e-10 1.58781672e-10] [-1.56550437e-10 8.65248434e-11 1.58781672e-10] [ 3.34250601e-12 -1.78839077e-10 1.58781672e-10] [ 1.53207931e-10 9.23142337e-11 1.58781672e-10] [-1.53207931e-10 9.23142337e-11 1.58781672e-10] [ 1.56550437e-10 8.65248434e-11 1.58781672e-10] [-3.34250601e-12 -1.78839077e-10 1.58781672e-10] [ 1.70917312e-26 -1.90825839e-25 3.48260076e-09] [ 1.70917189e-26 -1.90825860e-25 3.48260076e-09] [ 1.70917312e-26 -1.90825839e-25 3.48260076e-09] [ 1.70917189e-26 -1.90825860e-25 3.48260076e-09] [ 1.70917312e-26 -1.90825839e-25 3.48260076e-09] [ 1.70917189e-26 -1.90825860e-25 3.48260076e-09] [ 8.03428946e-11 -5.03566707e-11 -1.43430581e-10] [ 3.43870881e-12 9.47573231e-11 -1.43430581e-10] [-8.37816034e-11 -4.44006524e-11 -1.43430581e-10] [ 8.37816034e-11 -4.44006524e-11 -1.43430581e-10] [-8.03428946e-11 -5.03566707e-11 -1.43430581e-10] [-3.43870881e-12 9.47573231e-11 -1.43430581e-10] [ 8.03428946e-11 -5.03566707e-11 -1.43430581e-10] [ 3.43870881e-12 9.47573231e-11 -1.43430581e-10] [-8.37816034e-11 -4.44006524e-11 -1.43430581e-10] [ 8.37816034e-11 -4.44006524e-11 -1.43430581e-10] [-8.03428946e-11 -5.03566707e-11 -1.43430581e-10] [-3.43870881e-12 9.47573231e-11 -1.43430581e-10] [ 8.03428946e-11 -5.03566707e-11 -1.43430581e-10] [ 3.43870881e-12 9.47573231e-11 -1.43430581e-10] [-8.37816034e-11 -4.44006524e-11 -1.43430581e-10] [ 8.37816034e-11 -4.44006524e-11 -1.43430581e-10] [-8.03428946e-11 -5.03566707e-11 -1.43430581e-10] [-3.43870881e-12 9.47573231e-11 -1.43430581e-10]] stress = [ 2.40008099e-12 2.40008099e-12 2.12681246e-11 -5.30582221e-27 -1.95566680e-27 1.17157419e-27] energy per atom = -5.913756323100102 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0