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 20:43:04 -1940.018836 5.669942 BFGS: 1 20:43:04 -1993.374162 6.144126 BFGS: 2 20:43:05 -2007.705044 0.769567 BFGS: 3 20:43:05 -2007.809897 0.630084 BFGS: 4 20:43:06 -2007.741554 0.964708 BFGS: 5 20:43:06 -2007.846525 0.565958 BFGS: 6 20:43:07 -2007.880960 0.433804 BFGS: 7 20:43:08 -2007.937674 0.116854 BFGS: 8 20:43:09 -2007.938033 0.074445 BFGS: 9 20:43:09 -2007.942096 0.061970 BFGS: 10 20:43:10 -2007.942641 0.067617 BFGS: 11 20:43:11 -2007.943743 0.085030 BFGS: 12 20:43:12 -2007.944441 0.091894 BFGS: 13 20:43:13 -2007.947535 0.111074 BFGS: 14 20:43:13 -2007.953745 0.133214 BFGS: 15 20:43:14 -2007.960727 0.144397 BFGS: 16 20:43:15 -2007.968455 0.149714 BFGS: 17 20:43:15 -2007.976686 0.151704 BFGS: 18 20:43:15 -2007.985211 0.151707 BFGS: 19 20:43:16 -2007.993887 0.150525 BFGS: 20 20:43:16 -2008.002625 0.148667 BFGS: 21 20:43:17 -2008.011374 0.146455 BFGS: 22 20:43:19 -2008.020111 0.144088 BFGS: 23 20:43:20 -2008.028828 0.141685 BFGS: 24 20:43:20 -2008.037528 0.139312 BFGS: 25 20:43:21 -2008.046215 0.137006 BFGS: 26 20:43:21 -2008.054899 0.134786 BFGS: 27 20:43:22 -2008.063585 0.132656 BFGS: 28 20:43:22 -2008.072281 0.130618 BFGS: 29 20:43:23 -2008.080992 0.128668 BFGS: 30 20:43:27 -2008.089721 0.126801 BFGS: 31 20:43:31 -2008.098474 0.125012 BFGS: 32 20:43:34 -2008.107252 0.123295 BFGS: 33 20:43:36 -2008.116057 0.121646 BFGS: 34 20:43:39 -2008.124891 0.120057 BFGS: 35 20:43:42 -2008.133755 0.118526 BFGS: 36 20:43:44 -2008.142649 0.117046 BFGS: 37 20:43:46 -2008.151573 0.115615 BFGS: 38 20:43:48 -2008.160527 0.114229 BFGS: 39 20:43:50 -2008.169511 0.112884 BFGS: 40 20:43:52 -2008.178525 0.111578 BFGS: 41 20:43:54 -2008.187567 0.110307 BFGS: 42 20:43:56 -2008.196638 0.109069 BFGS: 43 20:43:57 -2008.205737 0.107862 BFGS: 44 20:44:00 -2008.214863 0.106684 BFGS: 45 20:44:03 -2008.224015 0.105532 BFGS: 46 20:44:06 -2008.233192 0.104406 BFGS: 47 20:44:10 -2008.242395 0.103303 BFGS: 48 20:44:15 -2008.251621 0.102222 BFGS: 49 20:44:19 -2008.260870 0.101162 BFGS: 50 20:44:21 -2008.270142 0.100121 BFGS: 51 20:44:23 -2008.279436 0.099099 BFGS: 52 20:44:25 -2008.288751 0.098093 BFGS: 53 20:44:26 -2008.298086 0.097104 BFGS: 54 20:44:28 -2008.307440 0.096130 BFGS: 55 20:44:31 -2008.316814 0.096469 BFGS: 56 20:44:34 -2008.326205 0.098097 BFGS: 57 20:44:36 -2008.335614 0.099692 BFGS: 58 20:44:39 -2008.345040 0.101253 BFGS: 59 20:44:44 -2008.354481 0.102783 BFGS: 60 20:44:47 -2008.363939 0.104282 BFGS: 61 20:44:51 -2008.373411 0.105752 BFGS: 62 20:44:54 -2008.382898 0.107193 BFGS: 63 20:44:58 -2008.392398 0.108607 BFGS: 64 20:45:01 -2008.401911 0.109994 BFGS: 65 20:45:03 -2008.411437 0.111356 BFGS: 66 20:45:04 -2008.420976 0.112692 BFGS: 67 20:45:06 -2008.430525 0.114004 BFGS: 68 20:45:08 -2008.440086 0.115293 BFGS: 69 20:45:10 -2008.449657 0.116559 BFGS: 70 20:45:14 -2008.459238 0.117803 BFGS: 71 20:45:19 -2008.468829 0.119025 BFGS: 72 20:45:23 -2008.478429 0.120226 BFGS: 73 20:45:25 -2008.488037 0.121407 BFGS: 74 20:45:28 -2008.497653 0.122568 BFGS: 75 20:45:32 -2008.507277 0.123710 BFGS: 76 20:45:36 -2008.516909 0.124833 BFGS: 77 20:45:39 -2008.526546 0.125937 BFGS: 78 20:45:41 -2008.536191 0.127024 BFGS: 79 20:45:44 -2008.545841 0.128093 BFGS: 80 20:45:46 -2008.555496 0.129145 BFGS: 81 20:45:48 -2008.565157 0.130181 BFGS: 82 20:45:51 -2008.574822 0.131200 BFGS: 83 20:45:54 -2008.584491 0.132203 BFGS: 84 20:45:58 -2008.594165 0.133190 BFGS: 85 20:46:02 -2008.603841 0.134162 BFGS: 86 20:46:04 -2008.613521 0.135119 BFGS: 87 20:46:07 -2008.623204 0.136062 BFGS: 88 20:46:10 -2008.632888 0.136990 BFGS: 89 20:46:15 -2008.642575 0.137903 BFGS: 90 20:46:17 -2008.652263 0.138803 BFGS: 91 20:46:20 -2008.661952 0.139689 BFGS: 92 20:46:22 -2008.671643 0.140562 BFGS: 93 20:46:26 -2008.681333 0.141421 BFGS: 94 20:46:30 -2008.691024 0.142268 BFGS: 95 20:46:33 -2008.700714 0.143102 BFGS: 96 20:46:40 -2008.710404 0.143923 BFGS: 97 20:46:44 -2008.720092 0.144732 BFGS: 98 20:46:49 -2008.729780 0.145528 BFGS: 99 20:46:55 -2008.739465 0.146313 BFGS: 100 20:46:59 -2008.749149 0.147085 BFGS: 101 20:47:04 -2008.758830 0.147846 BFGS: 102 20:47:07 -2008.768509 0.148595 BFGS: 103 20:47:10 -2008.778185 0.149333 BFGS: 104 20:47:15 -2008.787857 0.150060 BFGS: 105 20:47:21 -2008.797525 0.150775 BFGS: 106 20:47:26 -2008.807190 0.151480 BFGS: 107 20:47:29 -2008.816850 0.152173 BFGS: 108 20:47:33 -2008.826505 0.152856 BFGS: 109 20:47:34 -2008.836155 0.153528 BFGS: 110 20:47:36 -2008.845800 0.154189 BFGS: 111 20:47:40 -2008.855439 0.154840 BFGS: 112 20:47:44 -2008.865072 0.155480 BFGS: 113 20:47:46 -2008.874699 0.156110 BFGS: 114 20:47:48 -2008.884319 0.156730 BFGS: 115 20:47:50 -2008.893932 0.157339 BFGS: 116 20:47:51 -2008.903538 0.157939 BFGS: 117 20:47:52 -2008.913136 0.158528 BFGS: 118 20:47:55 -2008.922727 0.159107 BFGS: 119 20:48:00 -2008.932309 0.159677 BFGS: 120 20:48:04 -2008.941882 0.160236 BFGS: 121 20:48:06 -2008.951447 0.160786 BFGS: 122 20:48:07 -2008.961002 0.161326 BFGS: 123 20:48:09 -2008.970547 0.161856 BFGS: 124 20:48:13 -2008.980083 0.162376 BFGS: 125 20:48:16 -2008.989609 0.162887 BFGS: 126 20:48:19 -2008.999124 0.163388 BFGS: 127 20:48:23 -2009.008628 0.163880 BFGS: 128 20:48:25 -2009.018121 0.164361 BFGS: 129 20:48:28 -2009.027603 0.164834 BFGS: 130 20:48:34 -2009.037073 0.165296 BFGS: 131 20:48:37 -2009.046531 0.165749 BFGS: 132 20:48:43 -2009.055976 0.166192 BFGS: 133 20:48:50 -2009.065409 0.166626 BFGS: 134 20:48:54 -2009.074829 0.167050 BFGS: 135 20:48:57 -2009.084235 0.167465 BFGS: 136 20:49:01 -2009.093628 0.167870 BFGS: 137 20:49:03 -2009.103006 0.168266 BFGS: 138 20:49:05 -2009.112371 0.168651 BFGS: 139 20:49:10 -2009.121720 0.169027 BFGS: 140 20:49:14 -2009.131055 0.169394 BFGS: 141 20:49:16 -2009.140374 0.169751 BFGS: 142 20:49:24 -2009.149678 0.170098 BFGS: 143 20:49:27 -2009.158966 0.170435 BFGS: 144 20:49:30 -2009.168237 0.170763 BFGS: 145 20:49:32 -2009.177492 0.171080 BFGS: 146 20:49:34 -2009.186730 0.171388 BFGS: 147 20:49:35 -2009.195951 0.171686 BFGS: 148 20:49:37 -2009.205154 0.171974 BFGS: 149 20:49:40 -2009.214340 0.172252 BFGS: 150 20:49:42 -2009.223507 0.172519 BFGS: 151 20:49:44 -2009.232655 0.172777 BFGS: 152 20:49:49 -2009.241785 0.173024 BFGS: 153 20:49:54 -2009.250895 0.173261 BFGS: 154 20:50:01 -2009.259986 0.173488 BFGS: 155 20:50:07 -2009.269057 0.173705 BFGS: 156 20:50:13 -2009.278107 0.173911 BFGS: 157 20:50:18 -2009.287137 0.174106 BFGS: 158 20:50:21 -2009.296146 0.174291 BFGS: 159 20:50:25 -2009.305134 0.174465 BFGS: 160 20:50:31 -2009.314100 0.174628 BFGS: 161 20:50:36 -2009.323044 0.174780 BFGS: 162 20:50:42 -2009.331965 0.174921 BFGS: 163 20:50:46 -2009.340864 0.175051 BFGS: 164 20:50:55 -2009.349740 0.175170 BFGS: 165 20:50:58 -2009.358592 0.175277 BFGS: 166 20:51:01 -2009.367421 0.175373 BFGS: 167 20:51:03 -2009.376225 0.175458 BFGS: 168 20:51:07 -2009.385005 0.175530 BFGS: 169 20:51:13 -2009.393760 0.175591 BFGS: 170 20:51:15 -2009.402490 0.175640 BFGS: 171 20:51:17 -2009.411193 0.175677 BFGS: 172 20:51:20 -2009.419871 0.175702 BFGS: 173 20:51:22 -2009.428522 0.175714 BFGS: 174 20:51:26 -2009.437147 0.175714 BFGS: 175 20:51:31 -2009.445744 0.175702 BFGS: 176 20:51:36 -2009.454314 0.175676 BFGS: 177 20:51:39 -2009.462855 0.175637 BFGS: 178 20:51:44 -2009.471368 0.175586 BFGS: 179 20:51:52 -2009.479852 0.175521 BFGS: 180 20:51:55 -2009.488307 0.175443 BFGS: 181 20:52:01 -2009.496732 0.175351 BFGS: 182 20:52:08 -2009.505127 0.175245 BFGS: 183 20:52:12 -2009.513491 0.175125 BFGS: 184 20:52:18 -2009.521824 0.174991 BFGS: 185 20:52:25 -2009.530126 0.174843 BFGS: 186 20:52:30 -2009.538396 0.174680 BFGS: 187 20:52:32 -2009.546634 0.174502 BFGS: 188 20:52:34 -2009.554838 0.174309 BFGS: 189 20:52:36 -2009.563010 0.174101 BFGS: 190 20:52:40 -2009.571147 0.173877 BFGS: 191 20:52:41 -2009.579251 0.173638 BFGS: 192 20:52:44 -2009.587319 0.173383 BFGS: 193 20:52:49 -2009.595352 0.173112 BFGS: 194 20:52:56 -2009.603350 0.172824 BFGS: 195 20:53:02 -2009.611311 0.172520 BFGS: 196 20:53:09 -2009.619236 0.172198 BFGS: 197 20:53:12 -2009.627123 0.171860 BFGS: 198 20:53:15 -2009.634972 0.171504 BFGS: 199 20:53:20 -2009.642783 0.171130 BFGS: 200 20:53:21 -2009.650555 0.170738 BFGS: 201 20:53:24 -2009.658288 0.170328 BFGS: 202 20:53:25 -2009.665980 0.169898 BFGS: 203 20:53:27 -2009.673632 0.169450 BFGS: 204 20:53:30 -2009.681242 0.168983 BFGS: 205 20:53:34 -2009.688811 0.168496 BFGS: 206 20:53:38 -2009.696337 0.167989 BFGS: 207 20:53:43 -2009.703820 0.167461 BFGS: 208 20:53:45 -2009.711259 0.166913 BFGS: 209 20:53:46 -2009.718654 0.166344 BFGS: 210 20:53:47 -2009.726004 0.165753 BFGS: 211 20:53:48 -2009.733308 0.165140 BFGS: 212 20:53:50 -2009.740565 0.164504 BFGS: 213 20:53:52 -2009.747776 0.163846 BFGS: 214 20:53:54 -2009.754938 0.163165 BFGS: 215 20:53:56 -2009.762052 0.162460 BFGS: 216 20:53:58 -2009.769116 0.161731 BFGS: 217 20:54:02 -2009.776130 0.160977 BFGS: 218 20:54:07 -2009.783094 0.160199 BFGS: 219 20:54:09 -2009.790005 0.159394 BFGS: 220 20:54:12 -2009.796864 0.158563 BFGS: 221 20:54:14 -2009.803670 0.157706 BFGS: 222 20:54:17 -2009.810421 0.156822 BFGS: 223 20:54:22 -2009.817117 0.155909 BFGS: 224 20:54:28 -2009.823756 0.154968 BFGS: 225 20:54:33 -2009.830339 0.153998 BFGS: 226 20:54:41 -2009.836864 0.152998 BFGS: 227 20:54:46 -2009.843329 0.151968 BFGS: 228 20:54:50 -2009.849735 0.150907 BFGS: 229 20:54:54 -2009.856079 0.149814 BFGS: 230 20:55:02 -2009.862362 0.148688 BFGS: 231 20:55:09 -2009.868581 0.147529 BFGS: 232 20:55:11 -2009.874736 0.146335 BFGS: 233 20:55:16 -2009.880825 0.145107 BFGS: 234 20:55:18 -2009.886847 0.143843 BFGS: 235 20:55:20 -2009.892801 0.142541 BFGS: 236 20:55:23 -2009.898687 0.141202 BFGS: 237 20:55:27 -2009.904501 0.139824 BFGS: 238 20:55:32 -2009.910244 0.138407 BFGS: 239 20:55:38 -2009.915913 0.136948 BFGS: 240 20:55:43 -2009.921507 0.135447 BFGS: 241 20:55:48 -2009.927025 0.133903 BFGS: 242 20:55:52 -2009.932466 0.132314 BFGS: 243 20:55:57 -2009.937827 0.130679 BFGS: 244 20:56:01 -2009.943107 0.128996 BFGS: 245 20:56:09 -2009.948304 0.127265 BFGS: 246 20:56:13 -2009.953416 0.125483 BFGS: 247 20:56:16 -2009.958442 0.123649 BFGS: 248 20:56:20 -2009.963380 0.121761 BFGS: 249 20:56:24 -2009.968227 0.119818 BFGS: 250 20:56:27 -2009.972982 0.117816 BFGS: 251 20:56:29 -2009.977642 0.115754 BFGS: 252 20:56:31 -2009.982205 0.113629 BFGS: 253 20:56:34 -2009.986669 0.111440 BFGS: 254 20:56:36 -2009.991032 0.109182 BFGS: 255 20:56:40 -2009.995290 0.106854 BFGS: 256 20:56:45 -2009.999441 0.104453 BFGS: 257 20:56:49 -2010.003482 0.101973 BFGS: 258 20:56:52 -2010.007410 0.099412 BFGS: 259 20:56:56 -2010.011223 0.096766 BFGS: 260 20:57:01 -2010.014915 0.094030 BFGS: 261 20:57:04 -2010.018485 0.091197 BFGS: 262 20:57:07 -2010.021928 0.088264 BFGS: 263 20:57:09 -2010.025240 0.085221 BFGS: 264 20:57:12 -2010.028417 0.082063 BFGS: 265 20:57:16 -2010.031454 0.078780 BFGS: 266 20:57:20 -2010.034346 0.075362 BFGS: 267 20:57:25 -2010.037088 0.071796 BFGS: 268 20:57:26 -2010.039673 0.068067 BFGS: 269 20:57:29 -2010.042095 0.064157 BFGS: 270 20:57:31 -2010.044347 0.060043 BFGS: 271 20:57:32 -2010.046419 0.055696 BFGS: 272 20:57:36 -2010.048303 0.051074 BFGS: 273 20:57:41 -2010.049986 0.046122 BFGS: 274 20:57:47 -2010.051456 0.040753 BFGS: 275 20:57:50 -2010.052694 0.034824 BFGS: 276 20:57:54 -2010.053679 0.028052 BFGS: 277 20:57:56 -2010.054377 0.019665 BFGS: 278 20:57:58 -2010.054685 0.015033 BFGS: 279 20:58:00 -2010.055007 0.011622 BFGS: 280 20:58:01 -2010.055565 0.005974 BFGS: 281 20:58:03 -2010.055898 0.002941 BFGS: 282 20:58:05 -2010.056124 0.001480 BFGS: 283 20:58:07 -2010.056240 0.000945 BFGS: 284 20:58:12 -2010.056252 0.000227 BFGS: 285 20:58:17 -2010.056252 0.000051 BFGS: 286 20:58:21 -2010.056252 0.000048 BFGS: 287 20:58:25 -2010.056252 0.000037 BFGS: 288 20:58:29 -2010.056252 0.000006 BFGS: 289 20:58:32 -2010.056252 0.000005 BFGS: 290 20:58:33 -2010.056252 0.000005 BFGS: 291 20:58:36 -2010.056252 0.000004 BFGS: 292 20:58:39 -2010.056252 0.000002 BFGS: 293 20:58:45 -2010.056252 0.000000 BFGS: 294 20:58:51 -2010.056252 0.000000 BFGS: 295 20:58:57 -2010.056252 0.000000 BFGS: 296 20:59:03 -2010.056252 0.000000 BFGS: 297 20:59:05 -2010.056252 0.000000 BFGS: 298 20:59:07 -2010.056252 0.000000 Minimization converged after 298 steps. Maximum force component: 4.860150519550635e-09 eV/Angstrom Maximum stress component: 4.357410628260399e-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 = [[2.95684024e-35 5.20642735e-02 7.46142242e-01] [2.33062161e-35 9.47935727e-01 7.46142242e-01] [0.00000000e+00 5.20642735e-02 2.53857758e-01] [0.00000000e+00 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 3.05487072e-35] [9.47935727e-01 7.46142242e-01 2.28186578e-35] [5.20642735e-02 2.53857758e-01 0.00000000e+00] [9.47935727e-01 2.53857758e-01 0.00000000e+00] [0.00000000e+00 5.52064273e-01 2.46142242e-01] [0.00000000e+00 4.47935727e-01 2.46142242e-01] [2.95516654e-35 5.52064273e-01 7.53857758e-01] [0.00000000e+00 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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-4.86015052e-09] [ 4.56637584e-49 1.05893780e-09 -4.86015052e-09] [-1.85379086e-30 -1.05893780e-09 4.86015052e-09] [ 4.56637584e-49 1.05893780e-09 4.86015052e-09] [-4.86015052e-09 1.16770772e-46 -1.05893780e-09] [-4.86015052e-09 1.16770772e-46 1.05893780e-09] [ 4.86015052e-09 -1.16770772e-46 -1.05893780e-09] [ 4.86015052e-09 -1.16770772e-46 1.05893780e-09] [-1.05893780e-09 -4.86015052e-09 0.00000000e+00] [ 1.05893780e-09 -4.86015052e-09 0.00000000e+00] [-1.05893780e-09 4.86015052e-09 -1.85379086e-30] [ 1.05893780e-09 4.86015052e-09 0.00000000e+00] [-4.56637584e-49 -1.05893780e-09 -4.86015052e-09] [ 4.56637584e-49 1.05893780e-09 -4.86015052e-09] [-9.26895431e-31 -1.05893780e-09 4.86015052e-09] [ 4.56637584e-49 1.05893780e-09 4.86015052e-09] [-4.86015052e-09 1.16770772e-46 -1.05893780e-09] [-4.86015052e-09 1.16770772e-46 1.05893780e-09] [ 4.86015052e-09 -9.26895431e-31 -1.05893780e-09] [ 4.86015052e-09 -1.16770772e-46 1.05893780e-09] [-1.05893780e-09 -4.86015052e-09 0.00000000e+00] [ 1.05893780e-09 -4.86015052e-09 0.00000000e+00] [-1.05893780e-09 4.86015052e-09 -9.26895431e-31] [ 1.05893780e-09 4.86015052e-09 0.00000000e+00] [-4.56637584e-49 -1.05893780e-09 -4.86015052e-09] [ 4.56637584e-49 1.05893780e-09 -4.86015052e-09] [-1.85379086e-30 -1.05893780e-09 4.86015052e-09] [ 4.56637584e-49 1.05893780e-09 4.86015052e-09] [-4.86015052e-09 1.16770772e-46 -1.05893780e-09] [-4.86015052e-09 1.16770772e-46 1.05893780e-09] [ 4.86015052e-09 -1.16770772e-46 -1.05893780e-09] [ 4.86015052e-09 -1.16770772e-46 1.05893780e-09] [-1.05893780e-09 -4.86015052e-09 0.00000000e+00] [ 1.05893780e-09 -4.86015052e-09 0.00000000e+00] [-1.05893780e-09 4.86015052e-09 -1.85379086e-30] [ 1.05893780e-09 4.86015052e-09 0.00000000e+00] [-4.56637584e-49 -1.05893780e-09 -4.86015052e-09] [ 4.56637584e-49 1.05893780e-09 -4.86015052e-09] [-1.85379086e-30 -1.05893780e-09 4.86015052e-09] [ 4.56637584e-49 1.05893780e-09 4.86015052e-09] [-4.86015052e-09 1.16770772e-46 -1.05893780e-09] [-4.86015052e-09 1.16770772e-46 1.05893780e-09] [ 4.86015052e-09 -1.85379086e-30 -1.05893780e-09] [ 4.86015052e-09 -1.16770772e-46 1.05893780e-09] [-1.05893780e-09 -4.86015052e-09 0.00000000e+00] [ 1.05893780e-09 -4.86015052e-09 0.00000000e+00] [-1.05893780e-09 4.86015052e-09 0.00000000e+00] [ 1.05893780e-09 4.86015052e-09 0.00000000e+00] [ 4.35508580e-09 -3.15382267e-09 1.51716672e-09] [-4.35508580e-09 3.15382267e-09 1.51716672e-09] [-4.35508580e-09 -3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 3.15382267e-09 -1.51716672e-09] [ 1.51716672e-09 4.35508580e-09 -3.15382267e-09] [ 1.51716672e-09 -4.35508580e-09 3.15382267e-09] [-1.51716672e-09 -4.35508580e-09 -3.15382267e-09] [-1.51716672e-09 4.35508580e-09 3.15382267e-09] [-3.15382267e-09 1.51716672e-09 4.35508580e-09] [ 3.15382267e-09 1.51716672e-09 -4.35508580e-09] [-3.15382267e-09 -1.51716672e-09 -4.35508580e-09] [ 3.15382267e-09 -1.51716672e-09 4.35508580e-09] [ 4.35508580e-09 -3.15382267e-09 1.51716672e-09] [-4.35508580e-09 3.15382267e-09 1.51716672e-09] [-4.35508580e-09 -3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 3.15382267e-09 -1.51716672e-09] [ 1.51716672e-09 4.35508580e-09 -3.15382267e-09] [ 1.51716672e-09 -4.35508580e-09 3.15382267e-09] [-1.51716672e-09 -4.35508580e-09 -3.15382267e-09] [-1.51716672e-09 4.35508580e-09 3.15382267e-09] [-3.15382267e-09 1.51716672e-09 4.35508580e-09] [ 3.15382267e-09 1.51716672e-09 -4.35508580e-09] [-3.15382267e-09 -1.51716672e-09 -4.35508580e-09] [ 3.15382267e-09 -1.51716672e-09 4.35508580e-09] [ 4.35508580e-09 -3.15382267e-09 1.51716672e-09] [-4.35508580e-09 3.15382267e-09 1.51716672e-09] [-4.35508580e-09 -3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 3.15382267e-09 -1.51716672e-09] [ 1.51716672e-09 4.35508580e-09 -3.15382267e-09] [ 1.51716672e-09 -4.35508580e-09 3.15382267e-09] [-1.51716672e-09 -4.35508580e-09 -3.15382267e-09] [-1.51716672e-09 4.35508580e-09 3.15382267e-09] [-3.15382267e-09 1.51716672e-09 4.35508580e-09] [ 3.15382267e-09 1.51716672e-09 -4.35508580e-09] [-3.15382267e-09 -1.51716672e-09 -4.35508580e-09] [ 3.15382267e-09 -1.51716672e-09 4.35508580e-09] [ 4.35508580e-09 -3.15382267e-09 1.51716672e-09] [-4.35508580e-09 3.15382267e-09 1.51716672e-09] [-4.35508580e-09 -3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 3.15382267e-09 -1.51716672e-09] [ 1.51716672e-09 4.35508580e-09 -3.15382267e-09] [ 1.51716672e-09 -4.35508580e-09 3.15382267e-09] [-1.51716672e-09 -4.35508580e-09 -3.15382267e-09] [-1.51716672e-09 4.35508580e-09 3.15382267e-09] [-3.15382267e-09 1.51716672e-09 4.35508580e-09] [ 3.15382267e-09 1.51716672e-09 -4.35508580e-09] [-3.15382267e-09 -1.51716672e-09 -4.35508580e-09] [ 3.15382267e-09 -1.51716672e-09 4.35508580e-09] [-4.35508580e-09 3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 -3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 3.15382267e-09 1.51716672e-09] [-4.35508580e-09 -3.15382267e-09 1.51716672e-09] [-1.51716672e-09 -4.35508580e-09 3.15382267e-09] [-1.51716672e-09 4.35508580e-09 -3.15382267e-09] [ 1.51716672e-09 4.35508580e-09 3.15382267e-09] [ 1.51716672e-09 -4.35508580e-09 -3.15382267e-09] [ 3.15382267e-09 -1.51716672e-09 -4.35508580e-09] [-3.15382267e-09 -1.51716672e-09 4.35508580e-09] [ 3.15382267e-09 1.51716672e-09 4.35508580e-09] [-3.15382267e-09 1.51716672e-09 -4.35508580e-09] [-4.35508580e-09 3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 -3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 3.15382267e-09 1.51716672e-09] [-4.35508580e-09 -3.15382267e-09 1.51716672e-09] [-1.51716672e-09 -4.35508580e-09 3.15382267e-09] [-1.51716672e-09 4.35508580e-09 -3.15382267e-09] [ 1.51716672e-09 4.35508580e-09 3.15382267e-09] [ 1.51716672e-09 -4.35508580e-09 -3.15382267e-09] [ 3.15382267e-09 -1.51716672e-09 -4.35508580e-09] [-3.15382267e-09 -1.51716672e-09 4.35508580e-09] [ 3.15382267e-09 1.51716672e-09 4.35508580e-09] [-3.15382267e-09 1.51716672e-09 -4.35508580e-09] [-4.35508580e-09 3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 -3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 3.15382267e-09 1.51716672e-09] [-4.35508580e-09 -3.15382267e-09 1.51716672e-09] [-1.51716672e-09 -4.35508580e-09 3.15382267e-09] [-1.51716672e-09 4.35508580e-09 -3.15382267e-09] [ 1.51716672e-09 4.35508580e-09 3.15382267e-09] [ 1.51716672e-09 -4.35508580e-09 -3.15382267e-09] [ 3.15382267e-09 -1.51716672e-09 -4.35508580e-09] [-3.15382267e-09 -1.51716672e-09 4.35508580e-09] [ 3.15382267e-09 1.51716672e-09 4.35508580e-09] [-3.15382267e-09 1.51716672e-09 -4.35508580e-09] [-4.35508580e-09 3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 -3.15382267e-09 -1.51716672e-09] [ 4.35508580e-09 3.15382267e-09 1.51716672e-09] [-4.35508580e-09 -3.15382267e-09 1.51716672e-09] [-1.51716672e-09 -4.35508580e-09 3.15382267e-09] [-1.51716672e-09 4.35508580e-09 -3.15382267e-09] [ 1.51716672e-09 4.35508580e-09 3.15382267e-09] [ 1.51716672e-09 -4.35508580e-09 -3.15382267e-09] [ 3.15382267e-09 -1.51716672e-09 -4.35508580e-09] [-3.15382267e-09 -1.51716672e-09 4.35508580e-09] [ 3.15382267e-09 1.51716672e-09 4.35508580e-09] [-3.15382267e-09 1.51716672e-09 -4.35508580e-09] [ 4.26127212e-09 3.17391362e-09 4.02932169e-09] [-4.26127212e-09 -3.17391362e-09 4.02932169e-09] [-4.26127212e-09 3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 -3.17391362e-09 -4.02932169e-09] [ 4.02932169e-09 4.26127212e-09 3.17391362e-09] [ 4.02932169e-09 -4.26127212e-09 -3.17391362e-09] [-4.02932169e-09 -4.26127212e-09 3.17391362e-09] [-4.02932169e-09 4.26127212e-09 -3.17391362e-09] [ 3.17391362e-09 4.02932169e-09 4.26127212e-09] [-3.17391362e-09 4.02932169e-09 -4.26127212e-09] [ 3.17391362e-09 -4.02932169e-09 -4.26127212e-09] [-3.17391362e-09 -4.02932169e-09 4.26127212e-09] [ 4.26127212e-09 3.17391362e-09 4.02932169e-09] [-4.26127212e-09 -3.17391362e-09 4.02932169e-09] [-4.26127212e-09 3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 -3.17391362e-09 -4.02932169e-09] [ 4.02932169e-09 4.26127212e-09 3.17391362e-09] [ 4.02932169e-09 -4.26127212e-09 -3.17391362e-09] [-4.02932169e-09 -4.26127212e-09 3.17391362e-09] [-4.02932169e-09 4.26127212e-09 -3.17391362e-09] [ 3.17391362e-09 4.02932169e-09 4.26127212e-09] [-3.17391362e-09 4.02932169e-09 -4.26127212e-09] [ 3.17391362e-09 -4.02932169e-09 -4.26127212e-09] [-3.17391362e-09 -4.02932169e-09 4.26127212e-09] [ 4.26127212e-09 3.17391362e-09 4.02932169e-09] [-4.26127212e-09 -3.17391362e-09 4.02932169e-09] [-4.26127212e-09 3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 -3.17391362e-09 -4.02932169e-09] [ 4.02932169e-09 4.26127212e-09 3.17391362e-09] [ 4.02932169e-09 -4.26127212e-09 -3.17391362e-09] [-4.02932169e-09 -4.26127212e-09 3.17391362e-09] [-4.02932169e-09 4.26127212e-09 -3.17391362e-09] [ 3.17391362e-09 4.02932169e-09 4.26127212e-09] [-3.17391362e-09 4.02932169e-09 -4.26127212e-09] [ 3.17391362e-09 -4.02932169e-09 -4.26127212e-09] [-3.17391362e-09 -4.02932169e-09 4.26127212e-09] [ 4.26127212e-09 3.17391362e-09 4.02932169e-09] [-4.26127212e-09 -3.17391362e-09 4.02932169e-09] [-4.26127212e-09 3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 -3.17391362e-09 -4.02932169e-09] [ 4.02932169e-09 4.26127212e-09 3.17391362e-09] [ 4.02932169e-09 -4.26127212e-09 -3.17391362e-09] [-4.02932169e-09 -4.26127212e-09 3.17391362e-09] [-4.02932169e-09 4.26127212e-09 -3.17391362e-09] [ 3.17391362e-09 4.02932169e-09 4.26127212e-09] [-3.17391362e-09 4.02932169e-09 -4.26127212e-09] [ 3.17391362e-09 -4.02932169e-09 -4.26127212e-09] [-3.17391362e-09 -4.02932169e-09 4.26127212e-09] [-4.26127212e-09 -3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 -3.17391362e-09 4.02932169e-09] [-4.26127212e-09 3.17391362e-09 4.02932169e-09] [-4.02932169e-09 -4.26127212e-09 -3.17391362e-09] [-4.02932169e-09 4.26127212e-09 3.17391362e-09] [ 4.02932169e-09 4.26127212e-09 -3.17391362e-09] [ 4.02932169e-09 -4.26127212e-09 3.17391362e-09] [-3.17391362e-09 -4.02932169e-09 -4.26127212e-09] [ 3.17391362e-09 -4.02932169e-09 4.26127212e-09] [-3.17391362e-09 4.02932169e-09 4.26127212e-09] [ 3.17391362e-09 4.02932169e-09 -4.26127212e-09] [-4.26127212e-09 -3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 -3.17391362e-09 4.02932169e-09] [-4.26127212e-09 3.17391362e-09 4.02932169e-09] [-4.02932169e-09 -4.26127212e-09 -3.17391362e-09] [-4.02932169e-09 4.26127212e-09 3.17391362e-09] [ 4.02932169e-09 4.26127212e-09 -3.17391362e-09] [ 4.02932169e-09 -4.26127212e-09 3.17391362e-09] [-3.17391362e-09 -4.02932169e-09 -4.26127212e-09] [ 3.17391362e-09 -4.02932169e-09 4.26127212e-09] [-3.17391362e-09 4.02932169e-09 4.26127212e-09] [ 3.17391362e-09 4.02932169e-09 -4.26127212e-09] [-4.26127212e-09 -3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 -3.17391362e-09 4.02932169e-09] [-4.26127212e-09 3.17391362e-09 4.02932169e-09] [-4.02932169e-09 -4.26127212e-09 -3.17391362e-09] [-4.02932169e-09 4.26127212e-09 3.17391362e-09] [ 4.02932169e-09 4.26127212e-09 -3.17391362e-09] [ 4.02932169e-09 -4.26127212e-09 3.17391362e-09] [-3.17391362e-09 -4.02932169e-09 -4.26127212e-09] [ 3.17391362e-09 -4.02932169e-09 4.26127212e-09] [-3.17391362e-09 4.02932169e-09 4.26127212e-09] [ 3.17391362e-09 4.02932169e-09 -4.26127212e-09] [-4.26127212e-09 -3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 3.17391362e-09 -4.02932169e-09] [ 4.26127212e-09 -3.17391362e-09 4.02932169e-09] [-4.26127212e-09 3.17391362e-09 4.02932169e-09] [-4.02932169e-09 -4.26127212e-09 -3.17391362e-09] [-4.02932169e-09 4.26127212e-09 3.17391362e-09] [ 4.02932169e-09 4.26127212e-09 -3.17391362e-09] [ 4.02932169e-09 -4.26127212e-09 3.17391362e-09] [-3.17391362e-09 -4.02932169e-09 -4.26127212e-09] [ 3.17391362e-09 -4.02932169e-09 4.26127212e-09] [-3.17391362e-09 4.02932169e-09 4.26127212e-09] [ 3.17391362e-09 4.02932169e-09 -4.26127212e-09]] stress = [-4.35741063e-10 -4.35741063e-10 -4.35741063e-10 0.00000000e+00 0.00000000e+00 -3.96805173e-33] energy per atom = -8.27234293395416 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0