element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 15:41:42 -1940.018836 5.669942 BFGS: 1 15:41:45 -1993.374162 6.144126 BFGS: 2 15:41:49 -2007.705044 0.769567 BFGS: 3 15:41:51 -2007.809897 0.630084 BFGS: 4 15:41:55 -2007.741554 0.964708 BFGS: 5 15:41:59 -2007.846525 0.565958 BFGS: 6 15:42:01 -2007.880960 0.433804 BFGS: 7 15:42:03 -2007.937674 0.116854 BFGS: 8 15:42:05 -2007.938033 0.074445 BFGS: 9 15:42:08 -2007.942096 0.061970 BFGS: 10 15:42:10 -2007.942641 0.067617 BFGS: 11 15:42:12 -2007.943743 0.085030 BFGS: 12 15:42:14 -2007.944441 0.091894 BFGS: 13 15:42:17 -2007.947535 0.111074 BFGS: 14 15:42:21 -2007.953745 0.133214 BFGS: 15 15:42:23 -2007.960727 0.144397 BFGS: 16 15:42:26 -2007.968455 0.149714 BFGS: 17 15:42:28 -2007.976686 0.151704 BFGS: 18 15:42:32 -2007.985211 0.151707 BFGS: 19 15:42:34 -2007.993887 0.150525 BFGS: 20 15:42:36 -2008.002625 0.148667 BFGS: 21 15:42:39 -2008.011374 0.146455 BFGS: 22 15:42:40 -2008.020111 0.144088 BFGS: 23 15:42:42 -2008.028828 0.141685 BFGS: 24 15:42:44 -2008.037528 0.139312 BFGS: 25 15:42:46 -2008.046215 0.137006 BFGS: 26 15:42:48 -2008.054899 0.134786 BFGS: 27 15:42:50 -2008.063585 0.132656 BFGS: 28 15:42:53 -2008.072281 0.130618 BFGS: 29 15:42:55 -2008.080992 0.128668 BFGS: 30 15:42:57 -2008.089721 0.126801 BFGS: 31 15:42:59 -2008.098474 0.125012 BFGS: 32 15:43:02 -2008.107252 0.123295 BFGS: 33 15:43:04 -2008.116057 0.121646 BFGS: 34 15:43:06 -2008.124891 0.120057 BFGS: 35 15:43:08 -2008.133755 0.118526 BFGS: 36 15:43:10 -2008.142649 0.117046 BFGS: 37 15:43:13 -2008.151573 0.115615 BFGS: 38 15:43:15 -2008.160527 0.114229 BFGS: 39 15:43:17 -2008.169511 0.112884 BFGS: 40 15:43:19 -2008.178525 0.111578 BFGS: 41 15:43:24 -2008.187567 0.110307 BFGS: 42 15:43:29 -2008.196638 0.109069 BFGS: 43 15:43:34 -2008.205737 0.107862 BFGS: 44 15:43:39 -2008.214863 0.106684 BFGS: 45 15:43:42 -2008.224015 0.105532 BFGS: 46 15:43:44 -2008.233192 0.104406 BFGS: 47 15:43:45 -2008.242395 0.103303 BFGS: 48 15:43:47 -2008.251621 0.102222 BFGS: 49 15:43:50 -2008.260870 0.101162 BFGS: 50 15:43:52 -2008.270142 0.100121 BFGS: 51 15:43:54 -2008.279436 0.099099 BFGS: 52 15:43:55 -2008.288751 0.098093 BFGS: 53 15:43:58 -2008.298086 0.097104 BFGS: 54 15:43:59 -2008.307440 0.096130 BFGS: 55 15:44:01 -2008.316814 0.096469 BFGS: 56 15:44:02 -2008.326205 0.098097 BFGS: 57 15:44:04 -2008.335614 0.099692 BFGS: 58 15:44:06 -2008.345040 0.101253 BFGS: 59 15:44:08 -2008.354481 0.102783 BFGS: 60 15:44:10 -2008.363939 0.104282 BFGS: 61 15:44:12 -2008.373411 0.105752 BFGS: 62 15:44:14 -2008.382898 0.107193 BFGS: 63 15:44:16 -2008.392398 0.108607 BFGS: 64 15:44:17 -2008.401911 0.109994 BFGS: 65 15:44:18 -2008.411437 0.111356 BFGS: 66 15:44:20 -2008.420976 0.112692 BFGS: 67 15:44:21 -2008.430525 0.114004 BFGS: 68 15:44:22 -2008.440086 0.115293 BFGS: 69 15:44:24 -2008.449657 0.116559 BFGS: 70 15:44:27 -2008.459238 0.117803 BFGS: 71 15:44:29 -2008.468829 0.119025 BFGS: 72 15:44:30 -2008.478429 0.120226 BFGS: 73 15:44:31 -2008.488037 0.121407 BFGS: 74 15:44:32 -2008.497653 0.122568 BFGS: 75 15:44:34 -2008.507277 0.123710 BFGS: 76 15:44:35 -2008.516909 0.124833 BFGS: 77 15:44:37 -2008.526546 0.125937 BFGS: 78 15:44:38 -2008.536191 0.127024 BFGS: 79 15:44:40 -2008.545841 0.128093 BFGS: 80 15:44:42 -2008.555496 0.129145 BFGS: 81 15:44:44 -2008.565157 0.130181 BFGS: 82 15:44:46 -2008.574822 0.131200 BFGS: 83 15:44:48 -2008.584491 0.132203 BFGS: 84 15:44:50 -2008.594165 0.133190 BFGS: 85 15:44:52 -2008.603841 0.134162 BFGS: 86 15:44:54 -2008.613521 0.135119 BFGS: 87 15:44:56 -2008.623204 0.136062 BFGS: 88 15:44:58 -2008.632888 0.136990 BFGS: 89 15:45:00 -2008.642575 0.137903 BFGS: 90 15:45:01 -2008.652263 0.138803 BFGS: 91 15:45:03 -2008.661952 0.139689 BFGS: 92 15:45:05 -2008.671643 0.140562 BFGS: 93 15:45:06 -2008.681333 0.141421 BFGS: 94 15:45:08 -2008.691024 0.142268 BFGS: 95 15:45:10 -2008.700714 0.143102 BFGS: 96 15:45:11 -2008.710404 0.143923 BFGS: 97 15:45:13 -2008.720092 0.144732 BFGS: 98 15:45:14 -2008.729780 0.145528 BFGS: 99 15:45:16 -2008.739465 0.146313 BFGS: 100 15:45:18 -2008.749149 0.147085 BFGS: 101 15:45:20 -2008.758830 0.147846 BFGS: 102 15:45:22 -2008.768509 0.148595 BFGS: 103 15:45:23 -2008.778185 0.149333 BFGS: 104 15:45:25 -2008.787857 0.150060 BFGS: 105 15:45:28 -2008.797525 0.150775 BFGS: 106 15:45:29 -2008.807190 0.151480 BFGS: 107 15:45:30 -2008.816850 0.152173 BFGS: 108 15:45:32 -2008.826505 0.152856 BFGS: 109 15:45:34 -2008.836155 0.153528 BFGS: 110 15:45:36 -2008.845800 0.154189 BFGS: 111 15:45:37 -2008.855439 0.154840 BFGS: 112 15:45:39 -2008.865072 0.155480 BFGS: 113 15:45:41 -2008.874699 0.156110 BFGS: 114 15:45:42 -2008.884319 0.156730 BFGS: 115 15:45:44 -2008.893932 0.157339 BFGS: 116 15:45:46 -2008.903538 0.157939 BFGS: 117 15:45:47 -2008.913136 0.158528 BFGS: 118 15:45:49 -2008.922727 0.159107 BFGS: 119 15:45:50 -2008.932309 0.159677 BFGS: 120 15:45:52 -2008.941882 0.160236 BFGS: 121 15:45:54 -2008.951447 0.160786 BFGS: 122 15:45:56 -2008.961002 0.161326 BFGS: 123 15:45:58 -2008.970547 0.161856 BFGS: 124 15:46:00 -2008.980083 0.162376 BFGS: 125 15:46:02 -2008.989609 0.162887 BFGS: 126 15:46:04 -2008.999124 0.163388 BFGS: 127 15:46:06 -2009.008628 0.163880 BFGS: 128 15:46:07 -2009.018121 0.164361 BFGS: 129 15:46:09 -2009.027603 0.164834 BFGS: 130 15:46:12 -2009.037073 0.165296 BFGS: 131 15:46:14 -2009.046531 0.165749 BFGS: 132 15:46:15 -2009.055976 0.166192 BFGS: 133 15:46:16 -2009.065409 0.166626 BFGS: 134 15:46:19 -2009.074829 0.167050 BFGS: 135 15:46:22 -2009.084235 0.167465 BFGS: 136 15:46:23 -2009.093628 0.167870 BFGS: 137 15:46:25 -2009.103006 0.168266 BFGS: 138 15:46:27 -2009.112371 0.168651 BFGS: 139 15:46:29 -2009.121720 0.169027 BFGS: 140 15:46:30 -2009.131055 0.169394 BFGS: 141 15:46:31 -2009.140374 0.169751 BFGS: 142 15:46:32 -2009.149678 0.170098 BFGS: 143 15:46:33 -2009.158966 0.170435 BFGS: 144 15:46:34 -2009.168237 0.170763 BFGS: 145 15:46:36 -2009.177492 0.171080 BFGS: 146 15:46:38 -2009.186730 0.171388 BFGS: 147 15:46:40 -2009.195951 0.171686 BFGS: 148 15:46:42 -2009.205154 0.171974 BFGS: 149 15:46:44 -2009.214340 0.172252 BFGS: 150 15:46:46 -2009.223507 0.172519 BFGS: 151 15:46:48 -2009.232655 0.172777 BFGS: 152 15:46:49 -2009.241785 0.173024 BFGS: 153 15:46:50 -2009.250895 0.173261 BFGS: 154 15:46:52 -2009.259986 0.173488 BFGS: 155 15:46:54 -2009.269057 0.173705 BFGS: 156 15:46:55 -2009.278107 0.173911 BFGS: 157 15:46:57 -2009.287137 0.174106 BFGS: 158 15:46:59 -2009.296146 0.174291 BFGS: 159 15:47:00 -2009.305134 0.174465 BFGS: 160 15:47:02 -2009.314100 0.174628 BFGS: 161 15:47:03 -2009.323044 0.174780 BFGS: 162 15:47:05 -2009.331965 0.174921 BFGS: 163 15:47:06 -2009.340864 0.175051 BFGS: 164 15:47:08 -2009.349740 0.175170 BFGS: 165 15:47:10 -2009.358592 0.175277 BFGS: 166 15:47:11 -2009.367421 0.175373 BFGS: 167 15:47:12 -2009.376225 0.175458 BFGS: 168 15:47:13 -2009.385005 0.175530 BFGS: 169 15:47:16 -2009.393760 0.175591 BFGS: 170 15:47:18 -2009.402490 0.175640 BFGS: 171 15:47:20 -2009.411193 0.175677 BFGS: 172 15:47:22 -2009.419871 0.175702 BFGS: 173 15:47:24 -2009.428522 0.175714 BFGS: 174 15:47:25 -2009.437147 0.175714 BFGS: 175 15:47:28 -2009.445744 0.175702 BFGS: 176 15:47:30 -2009.454314 0.175676 BFGS: 177 15:47:32 -2009.462855 0.175637 BFGS: 178 15:47:34 -2009.471368 0.175586 BFGS: 179 15:47:36 -2009.479852 0.175521 BFGS: 180 15:47:38 -2009.488307 0.175443 BFGS: 181 15:47:40 -2009.496732 0.175351 BFGS: 182 15:47:42 -2009.505127 0.175245 BFGS: 183 15:47:44 -2009.513491 0.175125 BFGS: 184 15:47:46 -2009.521824 0.174991 BFGS: 185 15:47:49 -2009.530126 0.174843 BFGS: 186 15:47:50 -2009.538396 0.174680 BFGS: 187 15:47:52 -2009.546634 0.174502 BFGS: 188 15:47:54 -2009.554838 0.174309 BFGS: 189 15:47:56 -2009.563010 0.174101 BFGS: 190 15:47:58 -2009.571147 0.173877 BFGS: 191 15:47:59 -2009.579251 0.173638 BFGS: 192 15:48:01 -2009.587319 0.173383 BFGS: 193 15:48:02 -2009.595352 0.173112 BFGS: 194 15:48:04 -2009.603350 0.172824 BFGS: 195 15:48:06 -2009.611311 0.172520 BFGS: 196 15:48:07 -2009.619236 0.172198 BFGS: 197 15:48:08 -2009.627123 0.171860 BFGS: 198 15:48:10 -2009.634972 0.171504 BFGS: 199 15:48:11 -2009.642783 0.171130 BFGS: 200 15:48:14 -2009.650555 0.170738 BFGS: 201 15:48:16 -2009.658288 0.170328 BFGS: 202 15:48:17 -2009.665980 0.169898 BFGS: 203 15:48:18 -2009.673632 0.169450 BFGS: 204 15:48:20 -2009.681242 0.168983 BFGS: 205 15:48:22 -2009.688811 0.168496 BFGS: 206 15:48:25 -2009.696337 0.167989 BFGS: 207 15:48:27 -2009.703820 0.167461 BFGS: 208 15:48:29 -2009.711259 0.166913 BFGS: 209 15:48:31 -2009.718654 0.166344 BFGS: 210 15:48:32 -2009.726004 0.165753 BFGS: 211 15:48:35 -2009.733308 0.165140 BFGS: 212 15:48:36 -2009.740565 0.164504 BFGS: 213 15:48:38 -2009.747776 0.163846 BFGS: 214 15:48:40 -2009.754938 0.163165 BFGS: 215 15:48:44 -2009.762052 0.162460 BFGS: 216 15:48:46 -2009.769116 0.161731 BFGS: 217 15:48:48 -2009.776130 0.160977 BFGS: 218 15:48:50 -2009.783094 0.160199 BFGS: 219 15:48:51 -2009.790005 0.159394 BFGS: 220 15:48:53 -2009.796864 0.158563 BFGS: 221 15:48:55 -2009.803670 0.157706 BFGS: 222 15:48:56 -2009.810421 0.156822 BFGS: 223 15:48:58 -2009.817117 0.155909 BFGS: 224 15:49:00 -2009.823756 0.154968 BFGS: 225 15:49:02 -2009.830339 0.153998 BFGS: 226 15:49:04 -2009.836864 0.152998 BFGS: 227 15:49:06 -2009.843329 0.151968 BFGS: 228 15:49:08 -2009.849735 0.150907 BFGS: 229 15:49:09 -2009.856079 0.149814 BFGS: 230 15:49:12 -2009.862362 0.148688 BFGS: 231 15:49:15 -2009.868581 0.147529 BFGS: 232 15:49:17 -2009.874736 0.146335 BFGS: 233 15:49:19 -2009.880825 0.145107 BFGS: 234 15:49:21 -2009.886847 0.143843 BFGS: 235 15:49:23 -2009.892801 0.142541 BFGS: 236 15:49:26 -2009.898687 0.141202 BFGS: 237 15:49:30 -2009.904501 0.139824 BFGS: 238 15:49:33 -2009.910244 0.138407 BFGS: 239 15:49:35 -2009.915913 0.136948 BFGS: 240 15:49:37 -2009.921507 0.135447 BFGS: 241 15:49:39 -2009.927025 0.133903 BFGS: 242 15:49:41 -2009.932466 0.132314 BFGS: 243 15:49:43 -2009.937827 0.130679 BFGS: 244 15:49:44 -2009.943107 0.128996 BFGS: 245 15:49:46 -2009.948304 0.127265 BFGS: 246 15:49:48 -2009.953416 0.125483 BFGS: 247 15:49:50 -2009.958442 0.123649 BFGS: 248 15:49:52 -2009.963380 0.121761 BFGS: 249 15:49:54 -2009.968227 0.119818 BFGS: 250 15:49:56 -2009.972982 0.117816 BFGS: 251 15:49:58 -2009.977642 0.115754 BFGS: 252 15:49:59 -2009.982205 0.113629 BFGS: 253 15:50:01 -2009.986669 0.111440 BFGS: 254 15:50:02 -2009.991032 0.109182 BFGS: 255 15:50:03 -2009.995290 0.106854 BFGS: 256 15:50:05 -2009.999441 0.104453 BFGS: 257 15:50:07 -2010.003482 0.101973 BFGS: 258 15:50:09 -2010.007410 0.099412 BFGS: 259 15:50:11 -2010.011223 0.096766 BFGS: 260 15:50:14 -2010.014915 0.094030 BFGS: 261 15:50:16 -2010.018485 0.091197 BFGS: 262 15:50:18 -2010.021928 0.088264 BFGS: 263 15:50:20 -2010.025240 0.085221 BFGS: 264 15:50:21 -2010.028417 0.082063 BFGS: 265 15:50:23 -2010.031454 0.078780 BFGS: 266 15:50:25 -2010.034346 0.075362 BFGS: 267 15:50:28 -2010.037088 0.071796 BFGS: 268 15:50:30 -2010.039673 0.068067 BFGS: 269 15:50:33 -2010.042095 0.064157 BFGS: 270 15:50:35 -2010.044347 0.060043 BFGS: 271 15:50:37 -2010.046419 0.055696 BFGS: 272 15:50:38 -2010.048303 0.051074 BFGS: 273 15:50:41 -2010.049986 0.046122 BFGS: 274 15:50:42 -2010.051456 0.040753 BFGS: 275 15:50:44 -2010.052694 0.034824 BFGS: 276 15:50:46 -2010.053679 0.028052 BFGS: 277 15:50:48 -2010.054377 0.019665 BFGS: 278 15:50:50 -2010.054685 0.015033 BFGS: 279 15:50:51 -2010.055007 0.011622 BFGS: 280 15:50:53 -2010.055565 0.005974 BFGS: 281 15:50:55 -2010.055898 0.002941 BFGS: 282 15:50:58 -2010.056124 0.001480 BFGS: 283 15:51:00 -2010.056240 0.000945 BFGS: 284 15:51:02 -2010.056252 0.000227 BFGS: 285 15:51:04 -2010.056252 0.000051 BFGS: 286 15:51:06 -2010.056252 0.000048 BFGS: 287 15:51:08 -2010.056252 0.000037 BFGS: 288 15:51:10 -2010.056252 0.000006 BFGS: 289 15:51:11 -2010.056252 0.000005 BFGS: 290 15:51:12 -2010.056252 0.000005 BFGS: 291 15:51:14 -2010.056252 0.000004 BFGS: 292 15:51:16 -2010.056252 0.000002 BFGS: 293 15:51:17 -2010.056252 0.000000 BFGS: 294 15:51:19 -2010.056252 0.000000 BFGS: 295 15:51:20 -2010.056252 0.000000 BFGS: 296 15:51:22 -2010.056252 0.000000 BFGS: 297 15:51:24 -2010.056252 0.000000 BFGS: 298 15:51:26 -2010.056252 0.000000 Minimization converged after 298 steps. Maximum force component: 4.860054852082343e-09 eV/Angstrom Maximum stress component: 4.357295932852909e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.20642735e-02 7.46142242e-01] [3.12132435e-36 9.47935727e-01 7.46142242e-01] [9.32994935e-36 5.20642735e-02 2.53857758e-01] [1.07014883e-35 9.47935727e-01 2.53857758e-01] [7.46142242e-01 1.00000000e+00 5.20642735e-02] [7.46142242e-01 1.00000000e+00 9.47935727e-01] [2.53857758e-01 1.00000000e+00 5.20642735e-02] [2.53857758e-01 1.00000000e+00 9.47935727e-01] [5.20642735e-02 7.46142242e-01 0.00000000e+00] [9.47935727e-01 7.46142242e-01 3.15506614e-36] [5.20642735e-02 2.53857758e-01 7.80323043e-36] [9.47935727e-01 2.53857758e-01 9.47948758e-36] [1.18014443e-35 5.52064273e-01 2.46142242e-01] [0.00000000e+00 4.47935727e-01 2.46142242e-01] [2.89294296e-35 5.52064273e-01 7.53857758e-01] [4.29044547e-36 4.47935727e-01 7.53857758e-01] [7.46142242e-01 5.00000000e-01 5.52064273e-01] [7.46142242e-01 5.00000000e-01 4.47935727e-01] [2.53857758e-01 5.00000000e-01 5.52064273e-01] [2.53857758e-01 5.00000000e-01 4.47935727e-01] [5.20642735e-02 2.46142242e-01 5.00000000e-01] [9.47935727e-01 2.46142242e-01 5.00000000e-01] [5.20642735e-02 7.53857758e-01 5.00000000e-01] [9.47935727e-01 7.53857758e-01 5.00000000e-01] [5.00000000e-01 5.20642735e-02 2.46142242e-01] [5.00000000e-01 9.47935727e-01 2.46142242e-01] [5.00000000e-01 5.20642735e-02 7.53857758e-01] [5.00000000e-01 9.47935727e-01 7.53857758e-01] [2.46142242e-01 1.00000000e+00 5.52064273e-01] [2.46142242e-01 1.00000000e+00 4.47935727e-01] [7.53857758e-01 1.00000000e+00 5.52064273e-01] [7.53857758e-01 1.00000000e+00 4.47935727e-01] [5.52064273e-01 7.46142242e-01 5.00000000e-01] [4.47935727e-01 7.46142242e-01 5.00000000e-01] 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-4.86005485e-09] [-7.41516345e-30 1.05965605e-09 -4.86005485e-09] [-7.41516345e-30 -1.05965605e-09 4.86005485e-09] [ 4.75189547e-48 1.05965605e-09 4.86005485e-09] [-4.86005485e-09 7.41516345e-30 -1.05965605e-09] [-4.86005485e-09 -7.41516345e-30 1.05965605e-09] [ 4.86005485e-09 -3.70758173e-30 -1.05965605e-09] [ 4.86005485e-09 -1.05246998e-46 1.05965605e-09] [-1.05965605e-09 -4.86005485e-09 7.41516345e-30] [ 1.05965605e-09 -4.86005485e-09 -7.41516345e-30] [-1.05965605e-09 4.86005485e-09 -4.17102944e-30] [ 1.05965605e-09 4.86005485e-09 0.00000000e+00] [ 7.41516345e-30 -1.05965605e-09 -4.86005485e-09] [-7.41516345e-30 1.05965605e-09 -4.86005485e-09] [-7.41516345e-30 -1.05965605e-09 4.86005485e-09] [ 4.75189547e-48 1.05965605e-09 4.86005485e-09] [-4.86005485e-09 7.41516345e-30 -1.05965605e-09] [-4.86005485e-09 -7.41516345e-30 1.05965605e-09] [ 4.86005485e-09 -7.41516345e-30 -1.05965605e-09] [ 4.86005485e-09 -1.05246998e-46 1.05965605e-09] [-1.05965605e-09 -4.86005485e-09 7.41516345e-30] [ 1.05965605e-09 -4.86005485e-09 -7.41516345e-30] [-1.05965605e-09 4.86005485e-09 -7.41516345e-30] [ 1.05965605e-09 4.86005485e-09 0.00000000e+00] [ 7.41516345e-30 -1.05965605e-09 -4.86005485e-09] [-7.41516345e-30 1.05965605e-09 -4.86005485e-09] [-7.41516345e-30 -1.05965605e-09 4.86005485e-09] [ 4.75189547e-48 1.05965605e-09 4.86005485e-09] [-4.86005485e-09 7.41516345e-30 -1.05965605e-09] [-4.86005485e-09 -7.41516345e-30 1.05965605e-09] [ 4.86005485e-09 -4.63447716e-31 -1.05965605e-09] [ 4.86005485e-09 -1.05246998e-46 1.05965605e-09] [-1.05965605e-09 -4.86005485e-09 7.41516345e-30] [ 1.05965605e-09 -4.86005485e-09 -7.41516345e-30] [-1.05965605e-09 4.86005485e-09 -3.70758173e-30] [ 1.05965605e-09 4.86005485e-09 0.00000000e+00] [ 7.47309442e-30 -1.05965605e-09 -4.86005485e-09] [-7.47309442e-30 1.05965605e-09 -4.86005485e-09] [-7.64688731e-30 -1.05965605e-09 4.86005485e-09] [ 4.75189547e-48 1.05965605e-09 4.86005485e-09] [-4.86005485e-09 7.41516345e-30 -1.05965605e-09] [-4.86005485e-09 -7.41516345e-30 1.05965605e-09] [ 4.86005485e-09 -3.70758173e-30 -1.05965605e-09] [ 4.86005485e-09 -1.05246998e-46 1.05965605e-09] [-1.05965605e-09 -4.86005485e-09 7.41516345e-30] [ 1.05965605e-09 -4.86005485e-09 -7.41516345e-30] [-1.05965605e-09 4.86005485e-09 -7.87861117e-30] [ 1.05965605e-09 4.86005485e-09 0.00000000e+00] [ 4.35501308e-09 -3.15385149e-09 1.51704607e-09] [-4.35501308e-09 3.15385149e-09 1.51704607e-09] [-4.35501308e-09 -3.15385149e-09 -1.51704607e-09] [ 4.35501308e-09 3.15385149e-09 -1.51704607e-09] [ 1.51704607e-09 4.35501308e-09 -3.15385149e-09] [ 1.51704607e-09 -4.35501308e-09 3.15385149e-09] [-1.51704607e-09 -4.35501308e-09 -3.15385149e-09] [-1.51704607e-09 4.35501308e-09 3.15385149e-09] [-3.15385149e-09 1.51704607e-09 4.35501308e-09] [ 3.15385149e-09 1.51704607e-09 -4.35501308e-09] [-3.15385149e-09 -1.51704607e-09 -4.35501308e-09] [ 3.15385149e-09 -1.51704607e-09 4.35501308e-09] [ 4.35501308e-09 -3.15385149e-09 1.51704607e-09] [-4.35501308e-09 3.15385149e-09 1.51704607e-09] [-4.35501308e-09 -3.15385149e-09 -1.51704607e-09] [ 4.35501308e-09 3.15385149e-09 -1.51704607e-09] [ 1.51704607e-09 4.35501308e-09 -3.15385149e-09] [ 1.51704607e-09 -4.35501308e-09 3.15385149e-09] [-1.51704607e-09 -4.35501308e-09 -3.15385149e-09] [-1.51704607e-09 4.35501308e-09 3.15385149e-09] [-3.15385149e-09 1.51704607e-09 4.35501308e-09] [ 3.15385149e-09 1.51704607e-09 -4.35501308e-09] [-3.15385149e-09 -1.51704607e-09 -4.35501308e-09] [ 3.15385149e-09 -1.51704607e-09 4.35501308e-09] [ 4.35501308e-09 -3.15385149e-09 1.51704607e-09] [-4.35501308e-09 3.15385149e-09 1.51704607e-09] [-4.35501308e-09 -3.15385149e-09 -1.51704607e-09] [ 4.35501308e-09 3.15385149e-09 -1.51704607e-09] [ 1.51704607e-09 4.35501308e-09 -3.15385149e-09] [ 1.51704607e-09 -4.35501308e-09 3.15385149e-09] [-1.51704607e-09 -4.35501308e-09 -3.15385149e-09] [-1.51704607e-09 4.35501308e-09 3.15385149e-09] [-3.15385149e-09 1.51704607e-09 4.35501308e-09] [ 3.15385149e-09 1.51704607e-09 -4.35501308e-09] [-3.15385149e-09 -1.51704607e-09 -4.35501308e-09] [ 3.15385149e-09 -1.51704607e-09 4.35501308e-09] [ 4.35501308e-09 -3.15385149e-09 1.51704607e-09] [-4.35501308e-09 3.15385149e-09 1.51704607e-09] [-4.35501308e-09 -3.15385149e-09 -1.51704607e-09] [ 4.35501308e-09 3.15385149e-09 -1.51704607e-09] [ 1.51704607e-09 4.35501308e-09 -3.15385149e-09] [ 1.51704607e-09 -4.35501308e-09 3.15385149e-09] [-1.51704607e-09 -4.35501308e-09 -3.15385149e-09] [-1.51704607e-09 4.35501308e-09 3.15385149e-09] [-3.15385149e-09 1.51704607e-09 4.35501308e-09] [ 3.15385149e-09 1.51704607e-09 -4.35501308e-09] [-3.15385149e-09 -1.51704607e-09 -4.35501308e-09] [ 3.15385149e-09 -1.51704607e-09 4.35501308e-09] [-4.35501308e-09 3.15385149e-09 -1.51704607e-09] [ 4.35501308e-09 -3.15385149e-09 -1.51704607e-09] [ 4.35501308e-09 3.15385149e-09 1.51704607e-09] [-4.35501308e-09 -3.15385149e-09 1.51704607e-09] [-1.51704607e-09 -4.35501308e-09 3.15385149e-09] [-1.51704607e-09 4.35501308e-09 -3.15385149e-09] [ 1.51704607e-09 4.35501308e-09 3.15385149e-09] [ 1.51704607e-09 -4.35501308e-09 -3.15385149e-09] [ 3.15385149e-09 -1.51704607e-09 -4.35501308e-09] [-3.15385149e-09 -1.51704607e-09 4.35501308e-09] [ 3.15385149e-09 1.51704607e-09 4.35501308e-09] [-3.15385149e-09 1.51704607e-09 -4.35501308e-09] [-4.35501308e-09 3.15385149e-09 -1.51704607e-09] [ 4.35501308e-09 -3.15385149e-09 -1.51704607e-09] [ 4.35501308e-09 3.15385149e-09 1.51704607e-09] [-4.35501308e-09 -3.15385149e-09 1.51704607e-09] [-1.51704607e-09 -4.35501308e-09 3.15385149e-09] [-1.51704607e-09 4.35501308e-09 -3.15385149e-09] [ 1.51704607e-09 4.35501308e-09 3.15385149e-09] [ 1.51704607e-09 -4.35501308e-09 -3.15385149e-09] [ 3.15385149e-09 -1.51704607e-09 -4.35501308e-09] [-3.15385149e-09 -1.51704607e-09 4.35501308e-09] [ 3.15385149e-09 1.51704607e-09 4.35501308e-09] [-3.15385149e-09 1.51704607e-09 -4.35501308e-09] [-4.35501308e-09 3.15385149e-09 -1.51704607e-09] [ 4.35501308e-09 -3.15385149e-09 -1.51704607e-09] [ 4.35501308e-09 3.15385149e-09 1.51704607e-09] [-4.35501308e-09 -3.15385149e-09 1.51704607e-09] [-1.51704607e-09 -4.35501308e-09 3.15385149e-09] [-1.51704607e-09 4.35501308e-09 -3.15385149e-09] [ 1.51704607e-09 4.35501308e-09 3.15385149e-09] [ 1.51704607e-09 -4.35501308e-09 -3.15385149e-09] [ 3.15385149e-09 -1.51704607e-09 -4.35501308e-09] [-3.15385149e-09 -1.51704607e-09 4.35501308e-09] [ 3.15385149e-09 1.51704607e-09 4.35501308e-09] [-3.15385149e-09 1.51704607e-09 -4.35501308e-09] [-4.35501308e-09 3.15385149e-09 -1.51704607e-09] [ 4.35501308e-09 -3.15385149e-09 -1.51704607e-09] [ 4.35501308e-09 3.15385149e-09 1.51704607e-09] [-4.35501308e-09 -3.15385149e-09 1.51704607e-09] [-1.51704607e-09 -4.35501308e-09 3.15385149e-09] [-1.51704607e-09 4.35501308e-09 -3.15385149e-09] [ 1.51704607e-09 4.35501308e-09 3.15385149e-09] [ 1.51704607e-09 -4.35501308e-09 -3.15385149e-09] [ 3.15385149e-09 -1.51704607e-09 -4.35501308e-09] [-3.15385149e-09 -1.51704607e-09 4.35501308e-09] [ 3.15385149e-09 1.51704607e-09 4.35501308e-09] [-3.15385149e-09 1.51704607e-09 -4.35501308e-09] [ 4.26126902e-09 3.17394562e-09 4.02887661e-09] [-4.26126902e-09 -3.17394562e-09 4.02887661e-09] [-4.26126902e-09 3.17394562e-09 -4.02887661e-09] [ 4.26126902e-09 -3.17394562e-09 -4.02887661e-09] [ 4.02887661e-09 4.26126902e-09 3.17394562e-09] [ 4.02887661e-09 -4.26126902e-09 -3.17394562e-09] [-4.02887661e-09 -4.26126902e-09 3.17394562e-09] [-4.02887661e-09 4.26126902e-09 -3.17394562e-09] [ 3.17394562e-09 4.02887661e-09 4.26126902e-09] [-3.17394562e-09 4.02887661e-09 -4.26126902e-09] [ 3.17394562e-09 -4.02887661e-09 -4.26126902e-09] [-3.17394562e-09 -4.02887661e-09 4.26126902e-09] [ 4.26126902e-09 3.17394562e-09 4.02887661e-09] [-4.26126902e-09 -3.17394562e-09 4.02887661e-09] [-4.26126902e-09 3.17394562e-09 -4.02887661e-09] [ 4.26126902e-09 -3.17394562e-09 -4.02887661e-09] [ 4.02887661e-09 4.26126902e-09 3.17394562e-09] [ 4.02887661e-09 -4.26126902e-09 -3.17394562e-09] [-4.02887661e-09 -4.26126902e-09 3.17394562e-09] [-4.02887661e-09 4.26126902e-09 -3.17394562e-09] [ 3.17394562e-09 4.02887661e-09 4.26126902e-09] [-3.17394562e-09 4.02887661e-09 -4.26126902e-09] [ 3.17394562e-09 -4.02887661e-09 -4.26126902e-09] [-3.17394562e-09 -4.02887661e-09 4.26126902e-09] [ 4.26126902e-09 3.17394562e-09 4.02887661e-09] [-4.26126902e-09 -3.17394562e-09 4.02887661e-09] [-4.26126902e-09 3.17394562e-09 -4.02887661e-09] [ 4.26126902e-09 -3.17394562e-09 -4.02887661e-09] [ 4.02887661e-09 4.26126902e-09 3.17394562e-09] [ 4.02887661e-09 -4.26126902e-09 -3.17394562e-09] [-4.02887661e-09 -4.26126902e-09 3.17394562e-09] [-4.02887661e-09 4.26126902e-09 -3.17394562e-09] [ 3.17394562e-09 4.02887661e-09 4.26126902e-09] [-3.17394562e-09 4.02887661e-09 -4.26126902e-09] [ 3.17394562e-09 -4.02887661e-09 -4.26126902e-09] [-3.17394562e-09 -4.02887661e-09 4.26126902e-09] [ 4.26126902e-09 3.17394562e-09 4.02887661e-09] [-4.26126902e-09 -3.17394562e-09 4.02887661e-09] [-4.26126902e-09 3.17394562e-09 -4.02887661e-09] [ 4.26126902e-09 -3.17394562e-09 -4.02887661e-09] [ 4.02887661e-09 4.26126902e-09 3.17394562e-09] [ 4.02887661e-09 -4.26126902e-09 -3.17394562e-09] [-4.02887661e-09 -4.26126902e-09 3.17394562e-09] [-4.02887661e-09 4.26126902e-09 -3.17394562e-09] [ 3.17394562e-09 4.02887661e-09 4.26126902e-09] [-3.17394562e-09 4.02887661e-09 -4.26126902e-09] [ 3.17394562e-09 -4.02887661e-09 -4.26126902e-09] [-3.17394562e-09 -4.02887661e-09 4.26126902e-09] [-4.26126902e-09 -3.17394562e-09 -4.02887661e-09] [ 4.26126902e-09 3.17394562e-09 -4.02887661e-09] [ 4.26126902e-09 -3.17394562e-09 4.02887661e-09] [-4.26126902e-09 3.17394562e-09 4.02887661e-09] [-4.02887661e-09 -4.26126902e-09 -3.17394562e-09] [-4.02887661e-09 4.26126902e-09 3.17394562e-09] [ 4.02887661e-09 4.26126902e-09 -3.17394562e-09] [ 4.02887661e-09 -4.26126902e-09 3.17394562e-09] [-3.17394562e-09 -4.02887661e-09 -4.26126902e-09] [ 3.17394562e-09 -4.02887661e-09 4.26126902e-09] [-3.17394562e-09 4.02887661e-09 4.26126902e-09] [ 3.17394562e-09 4.02887661e-09 -4.26126902e-09] [-4.26126902e-09 -3.17394562e-09 -4.02887661e-09] [ 4.26126902e-09 3.17394562e-09 -4.02887661e-09] [ 4.26126902e-09 -3.17394562e-09 4.02887661e-09] [-4.26126902e-09 3.17394562e-09 4.02887661e-09] [-4.02887661e-09 -4.26126902e-09 -3.17394562e-09] [-4.02887661e-09 4.26126902e-09 3.17394562e-09] [ 4.02887661e-09 4.26126902e-09 -3.17394562e-09] [ 4.02887661e-09 -4.26126902e-09 3.17394562e-09] [-3.17394562e-09 -4.02887661e-09 -4.26126902e-09] [ 3.17394562e-09 -4.02887661e-09 4.26126902e-09] [-3.17394562e-09 4.02887661e-09 4.26126902e-09] [ 3.17394562e-09 4.02887661e-09 -4.26126902e-09] [-4.26126902e-09 -3.17394562e-09 -4.02887661e-09] [ 4.26126902e-09 3.17394562e-09 -4.02887661e-09] [ 4.26126902e-09 -3.17394562e-09 4.02887661e-09] [-4.26126902e-09 3.17394562e-09 4.02887661e-09] [-4.02887661e-09 -4.26126902e-09 -3.17394562e-09] [-4.02887661e-09 4.26126902e-09 3.17394562e-09] [ 4.02887661e-09 4.26126902e-09 -3.17394562e-09] [ 4.02887661e-09 -4.26126902e-09 3.17394562e-09] [-3.17394562e-09 -4.02887661e-09 -4.26126902e-09] [ 3.17394562e-09 -4.02887661e-09 4.26126902e-09] [-3.17394562e-09 4.02887661e-09 4.26126902e-09] [ 3.17394562e-09 4.02887661e-09 -4.26126902e-09] [-4.26126902e-09 -3.17394562e-09 -4.02887661e-09] [ 4.26126902e-09 3.17394562e-09 -4.02887661e-09] [ 4.26126902e-09 -3.17394562e-09 4.02887661e-09] [-4.26126902e-09 3.17394562e-09 4.02887661e-09] [-4.02887661e-09 -4.26126902e-09 -3.17394562e-09] [-4.02887661e-09 4.26126902e-09 3.17394562e-09] [ 4.02887661e-09 4.26126902e-09 -3.17394562e-09] [ 4.02887661e-09 -4.26126902e-09 3.17394562e-09] [-3.17394562e-09 -4.02887661e-09 -4.26126902e-09] [ 3.17394562e-09 -4.02887661e-09 4.26126902e-09] [-3.17394562e-09 4.02887661e-09 4.26126902e-09] [ 3.17394562e-09 4.02887661e-09 -4.26126902e-09]] stress = [-4.35729593e-10 -4.35729593e-10 -4.35729593e-10 0.00000000e+00 0.00000000e+00 -6.61341955e-34] energy per atom = -8.272342933954178 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0