element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP48_55_gh3i_2i Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8898', '1.0021841', '0.85641772', '0.35075085', '0.34814755', '0.14964383', '0.14740738', '0.69286756', '0.8068333', '0.25114204', '0.95903906', '0.81776696', '0.21733479', '0.68330794', '0.54098269', '0.28159749', '0.8299476', '0.8793806', '0.31267557', '0.62125104', '0.67023085', '0.1873587'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.35075085 0.34814755 0. ] [0.14964383 0.14740738 0.5 ] [0.69286756 0.8068333 0.25114204] [0.95903906 0.81776696 0.21733479] [0.68330794 0.54098269 0.28159749] [0.8299476 0.8793806 0.31267557] [0.62125104 0.67023085 0.1873587 ]] spacegroup = 55 cell = [[9.8898, 0, 0], [0, 9.9114, 0], [0, 0, 8.4698]] ========================================= Step Time Energy fmax BFGS: 0 15:08:24 -313.314265 0.483120 BFGS: 1 15:08:25 -313.386432 0.366700 BFGS: 2 15:08:25 -313.459143 0.276462 BFGS: 3 15:08:26 -313.484447 0.230735 BFGS: 4 15:08:26 -313.502044 0.211384 BFGS: 5 15:08:26 -313.510928 0.217102 BFGS: 6 15:08:27 -313.537159 0.251402 BFGS: 7 15:08:27 -313.572857 0.352403 BFGS: 8 15:08:28 -313.611177 0.428088 BFGS: 9 15:08:28 -313.649147 0.460246 BFGS: 10 15:08:29 -313.686521 0.443349 BFGS: 11 15:08:30 -313.722121 0.374785 BFGS: 12 15:08:31 -313.754312 0.315719 BFGS: 13 15:08:32 -313.783421 0.360981 BFGS: 14 15:08:33 -313.812591 0.427776 BFGS: 15 15:08:33 -313.844410 0.478773 BFGS: 16 15:08:34 -313.879372 0.515215 BFGS: 17 15:08:34 -313.916881 0.540230 BFGS: 18 15:08:35 -313.954913 0.560109 BFGS: 19 15:08:36 -313.993857 0.570937 BFGS: 20 15:08:37 -314.033062 0.577685 BFGS: 21 15:08:37 -314.072851 0.577501 BFGS: 22 15:08:38 -314.112209 0.572514 BFGS: 23 15:08:38 -314.150600 0.563738 BFGS: 24 15:08:39 -314.187665 0.551917 BFGS: 25 15:08:39 -314.223189 0.537810 BFGS: 26 15:08:40 -314.257091 0.521832 BFGS: 27 15:08:40 -314.289329 0.504380 BFGS: 28 15:08:41 -314.319901 0.485647 BFGS: 29 15:08:41 -314.348797 0.465805 BFGS: 30 15:08:42 -314.376003 0.444916 BFGS: 31 15:08:42 -314.401483 0.423031 BFGS: 32 15:08:43 -314.425187 0.400137 BFGS: 33 15:08:43 -314.446996 0.376271 BFGS: 34 15:08:44 -314.466702 0.351553 BFGS: 35 15:08:44 -314.484257 0.325971 BFGS: 36 15:08:44 -314.499618 0.299466 BFGS: 37 15:08:45 -314.512752 0.272007 BFGS: 38 15:08:46 -314.523660 0.243477 BFGS: 39 15:08:46 -314.533024 0.216083 BFGS: 40 15:08:46 -314.541789 0.187563 BFGS: 41 15:08:47 -314.548616 0.153091 BFGS: 42 15:08:48 -314.553332 0.133131 BFGS: 43 15:08:48 -314.557309 0.166439 BFGS: 44 15:08:49 -314.562345 0.128931 BFGS: 45 15:08:49 -314.572676 0.137849 BFGS: 46 15:08:50 -314.587756 0.129064 BFGS: 47 15:08:50 -314.601894 0.116004 BFGS: 48 15:08:51 -314.609787 0.106800 BFGS: 49 15:08:51 -314.614399 0.135568 BFGS: 50 15:08:51 -314.619275 0.155745 BFGS: 51 15:08:52 -314.624478 0.162850 BFGS: 52 15:08:52 -314.629907 0.160070 BFGS: 53 15:08:53 -314.635548 0.150918 BFGS: 54 15:08:53 -314.641181 0.136695 BFGS: 55 15:08:53 -314.646599 0.122873 BFGS: 56 15:08:54 -314.651464 0.133210 BFGS: 57 15:08:54 -314.655180 0.139958 BFGS: 58 15:08:55 -314.656562 0.141519 BFGS: 59 15:08:55 -314.657777 0.154594 BFGS: 60 15:08:55 -314.659106 0.162438 BFGS: 61 15:08:56 -314.660812 0.163242 BFGS: 62 15:08:56 -314.664089 0.158147 BFGS: 63 15:08:57 -314.670026 0.152069 BFGS: 64 15:08:57 -314.683579 0.177430 BFGS: 65 15:08:58 -314.693307 0.154537 BFGS: 66 15:08:58 -314.703401 0.317719 BFGS: 67 15:08:58 -314.712247 0.289858 BFGS: 68 15:08:59 -314.721528 0.219865 BFGS: 69 15:08:59 -314.729768 0.124088 BFGS: 70 15:08:59 -314.734298 0.065161 BFGS: 71 15:09:00 -314.734918 0.069056 BFGS: 72 15:09:00 -314.737281 0.084386 BFGS: 73 15:09:01 -314.738158 0.080170 BFGS: 74 15:09:01 -314.739209 0.067904 BFGS: 75 15:09:02 -314.739429 0.062075 BFGS: 76 15:09:02 -314.739716 0.056932 BFGS: 77 15:09:02 -314.740183 0.051569 BFGS: 78 15:09:03 -314.741285 0.046861 BFGS: 79 15:09:03 -314.742996 0.057276 BFGS: 80 15:09:03 -314.744573 0.050448 BFGS: 81 15:09:03 -314.745795 0.050132 BFGS: 82 15:09:04 -314.746333 0.048241 BFGS: 83 15:09:04 -314.746614 0.046381 BFGS: 84 15:09:05 -314.747094 0.043287 BFGS: 85 15:09:05 -314.747501 0.042110 BFGS: 86 15:09:05 -314.748101 0.042599 BFGS: 87 15:09:06 -314.748675 0.054825 BFGS: 88 15:09:06 -314.749399 0.061459 BFGS: 89 15:09:06 -314.750345 0.054992 BFGS: 90 15:09:06 -314.751661 0.056084 BFGS: 91 15:09:07 -314.753000 0.063032 BFGS: 92 15:09:07 -314.753918 0.063435 BFGS: 93 15:09:07 -314.754373 0.058551 BFGS: 94 15:09:07 -314.754632 0.052858 BFGS: 95 15:09:08 -314.754824 0.047973 BFGS: 96 15:09:08 -314.754948 0.045441 BFGS: 97 15:09:08 -314.755017 0.045094 BFGS: 98 15:09:08 -314.755079 0.045366 BFGS: 99 15:09:09 -314.755179 0.045291 BFGS: 100 15:09:09 -314.755328 0.044183 BFGS: 101 15:09:09 -314.755473 0.042229 BFGS: 102 15:09:09 -314.755561 0.040600 BFGS: 103 15:09:09 -314.755606 0.039585 BFGS: 104 15:09:10 -314.755639 0.038597 BFGS: 105 15:09:10 -314.755673 0.037588 BFGS: 106 15:09:10 -314.755757 0.038888 BFGS: 107 15:09:10 -314.755952 0.056662 BFGS: 108 15:09:11 -314.756404 0.078084 BFGS: 109 15:09:11 -314.757155 0.092310 BFGS: 110 15:09:11 -314.758010 0.083382 BFGS: 111 15:09:12 -314.758734 0.048558 BFGS: 112 15:09:12 -314.758990 0.022663 BFGS: 113 15:09:12 -314.759238 0.037174 BFGS: 114 15:09:13 -314.759676 0.069617 BFGS: 115 15:09:13 -314.760761 0.112881 BFGS: 116 15:09:14 -314.761774 0.127581 BFGS: 117 15:09:14 -314.762755 0.129435 BFGS: 118 15:09:14 -314.763710 0.124143 BFGS: 119 15:09:15 -314.764621 0.114172 BFGS: 120 15:09:15 -314.765468 0.101015 BFGS: 121 15:09:15 -314.766234 0.085751 BFGS: 122 15:09:15 -314.766907 0.069213 BFGS: 123 15:09:16 -314.767479 0.052087 BFGS: 124 15:09:16 -314.768153 0.062688 BFGS: 125 15:09:16 -314.768632 0.067308 BFGS: 126 15:09:16 -314.769071 0.063772 BFGS: 127 15:09:17 -314.769465 0.066542 BFGS: 128 15:09:17 -314.769790 0.067904 BFGS: 129 15:09:17 -314.770086 0.071426 BFGS: 130 15:09:17 -314.770325 0.073852 BFGS: 131 15:09:17 -314.770553 0.075834 BFGS: 132 15:09:17 -314.770773 0.076313 BFGS: 133 15:09:17 -314.771084 0.074835 BFGS: 134 15:09:18 -314.771672 0.069720 BFGS: 135 15:09:18 -314.773567 0.115840 BFGS: 136 15:09:18 -314.793949 0.459598 BFGS: 137 15:09:18 -312.907912 25.502408 BFGS: 138 15:09:18 -314.793535 0.633651 BFGS: 139 15:09:18 -314.797299 0.533551 BFGS: 140 15:09:18 -314.804107 0.546791 BFGS: 141 15:09:18 -314.811817 1.319567 BFGS: 142 15:09:19 -314.821278 0.494319 BFGS: 143 15:09:19 -314.827392 0.324549 BFGS: 144 15:09:19 -314.825701 1.341452 BFGS: 145 15:09:19 -314.833865 0.135758 BFGS: 146 15:09:19 -314.833948 0.189985 BFGS: 147 15:09:19 -314.834821 0.113143 BFGS: 148 15:09:20 -314.835328 0.152233 BFGS: 149 15:09:20 -314.835871 0.382998 BFGS: 150 15:09:20 -314.853154 0.484549 BFGS: 151 15:09:20 -314.635549 9.799230 BFGS: 152 15:09:20 -314.874440 0.711198 BFGS: 153 15:09:20 -314.886349 0.484455 BFGS: 154 15:09:21 -314.930450 0.600847 BFGS: 155 15:09:21 -314.966379 1.108108 BFGS: 156 15:09:21 -315.004725 1.675893 BFGS: 157 15:09:21 -315.028295 1.262320 BFGS: 158 15:09:21 -315.041119 0.362419 BFGS: 159 15:09:21 -315.042476 0.130155 BFGS: 160 15:09:21 -315.042793 0.096008 BFGS: 161 15:09:21 -315.042842 0.094590 BFGS: 162 15:09:22 -315.042860 0.093330 BFGS: 163 15:09:22 -315.042873 0.093050 BFGS: 164 15:09:22 -315.042906 0.092978 BFGS: 165 15:09:22 -315.042928 0.093028 BFGS: 166 15:09:22 -315.043031 0.093242 BFGS: 167 15:09:22 -315.043188 0.093129 BFGS: 168 15:09:22 -315.043549 0.091776 BFGS: 169 15:09:22 -315.044246 0.100356 BFGS: 170 15:09:23 -315.045568 0.152284 BFGS: 171 15:09:23 -315.047368 0.187199 BFGS: 172 15:09:23 -315.048811 0.171333 BFGS: 173 15:09:23 -315.049789 0.113409 BFGS: 174 15:09:23 -315.049975 0.070208 BFGS: 175 15:09:23 -315.050026 0.062320 BFGS: 176 15:09:23 -315.050088 0.056375 BFGS: 177 15:09:23 -315.050119 0.054645 BFGS: 178 15:09:24 -315.050161 0.052866 BFGS: 179 15:09:24 -315.050172 0.052722 BFGS: 180 15:09:24 -315.050190 0.052750 BFGS: 181 15:09:24 -315.050202 0.052909 BFGS: 182 15:09:24 -315.050241 0.053432 BFGS: 183 15:09:24 -315.050313 0.054318 BFGS: 184 15:09:24 -315.050487 0.056096 BFGS: 185 15:09:24 -315.050891 0.059462 BFGS: 186 15:09:24 -315.051876 0.085869 BFGS: 187 15:09:24 -315.053506 0.124080 BFGS: 188 15:09:25 -315.055016 0.152540 BFGS: 189 15:09:25 -315.056527 0.175596 BFGS: 190 15:09:25 -315.058053 0.195305 BFGS: 191 15:09:25 -315.059592 0.212435 BFGS: 192 15:09:25 -315.061140 0.227418 BFGS: 193 15:09:25 -315.062691 0.240528 BFGS: 194 15:09:25 -315.064240 0.251968 BFGS: 195 15:09:25 -315.065782 0.261886 BFGS: 196 15:09:26 -315.067313 0.270398 BFGS: 197 15:09:26 -315.068829 0.277588 BFGS: 198 15:09:26 -315.070326 0.283519 BFGS: 199 15:09:26 -315.071799 0.288238 BFGS: 200 15:09:26 -315.073245 0.291773 BFGS: 201 15:09:26 -315.074661 0.294144 BFGS: 202 15:09:26 -315.076042 0.295360 BFGS: 203 15:09:26 -315.077386 0.295422 BFGS: 204 15:09:26 -315.078689 0.294326 BFGS: 205 15:09:27 -315.079947 0.292061 BFGS: 206 15:09:27 -315.081157 0.288619 BFGS: 207 15:09:27 -315.082315 0.283980 BFGS: 208 15:09:27 -315.083417 0.278137 BFGS: 209 15:09:27 -315.084461 0.271040 BFGS: 210 15:09:27 -315.085443 0.262701 BFGS: 211 15:09:27 -315.086358 0.252984 BFGS: 212 15:09:27 -315.087204 0.242073 BFGS: 213 15:09:27 -315.087977 0.229317 BFGS: 214 15:09:27 -315.088673 0.216363 BFGS: 215 15:09:28 -315.089292 0.197656 BFGS: 216 15:09:28 -315.089820 0.191956 BFGS: 217 15:09:28 -315.090274 0.157340 BFGS: 218 15:09:28 -315.090612 0.184236 BFGS: 219 15:09:28 -315.090893 0.164827 BFGS: 220 15:09:28 -315.091043 0.167388 BFGS: 221 15:09:28 -315.091086 0.167669 BFGS: 222 15:09:28 -315.091135 0.167400 BFGS: 223 15:09:28 -315.091144 0.166850 BFGS: 224 15:09:28 -315.091150 0.166242 BFGS: 225 15:09:29 -315.091155 0.166087 BFGS: 226 15:09:29 -315.091170 0.166167 BFGS: 227 15:09:29 -315.091183 0.166461 BFGS: 228 15:09:29 -315.091197 0.166919 BFGS: 229 15:09:29 -315.091203 0.167119 BFGS: 230 15:09:29 -315.091208 0.167332 BFGS: 231 15:09:29 -315.091208 0.167339 BFGS: 232 15:09:29 -315.091208 0.167354 BFGS: 233 15:09:29 -315.091208 0.167345 BFGS: 234 15:09:29 -315.091207 0.167302 BFGS: 235 15:09:29 -315.091207 0.167218 BFGS: 236 15:09:30 -315.091208 0.167048 BFGS: 237 15:09:30 -315.091209 0.166742 BFGS: 238 15:09:30 -315.091214 0.166199 BFGS: 239 15:09:30 -315.091228 0.165258 BFGS: 240 15:09:30 -315.091267 0.163641 BFGS: 241 15:09:30 -315.091372 0.160862 BFGS: 242 15:09:30 -315.091651 0.156067 BFGS: 243 15:09:30 -315.092381 0.153961 BFGS: 244 15:09:30 -315.094259 0.150139 BFGS: 245 15:09:30 -315.097175 0.150855 BFGS: 246 15:09:30 -315.100251 0.166888 BFGS: 247 15:09:30 -315.103612 0.175167 BFGS: 248 15:09:31 -315.107242 0.178533 BFGS: 249 15:09:31 -315.111092 0.178216 BFGS: 250 15:09:31 -315.115094 0.174904 BFGS: 251 15:09:31 -315.119175 0.169030 BFGS: 252 15:09:31 -315.123253 0.160939 BFGS: 253 15:09:31 -315.127252 0.150850 BFGS: 254 15:09:31 -315.131080 0.139056 BFGS: 255 15:09:31 -315.134680 0.125488 BFGS: 256 15:09:31 -315.137918 0.111012 BFGS: 257 15:09:31 -315.140875 0.093494 BFGS: 258 15:09:31 -315.143046 0.084163 BFGS: 259 15:09:32 -315.145586 0.159954 BFGS: 260 15:09:32 -315.146422 0.048809 BFGS: 261 15:09:32 -315.146936 0.024107 BFGS: 262 15:09:32 -315.146938 0.009619 BFGS: 263 15:09:32 -315.146942 0.003027 BFGS: 264 15:09:32 -315.146951 0.000681 BFGS: 265 15:09:32 -315.146951 0.000438 BFGS: 266 15:09:32 -315.146949 0.000217 BFGS: 267 15:09:32 -315.146948 0.000133 BFGS: 268 15:09:32 -315.146948 0.000061 BFGS: 269 15:09:32 -315.146948 0.000029 BFGS: 270 15:09:32 -315.146948 0.000020 BFGS: 271 15:09:32 -315.146948 0.000008 BFGS: 272 15:09:32 -315.146948 0.000002 BFGS: 273 15:09:32 -315.146948 0.000000 BFGS: 274 15:09:32 -315.146948 0.000000 BFGS: 275 15:09:32 -315.146948 0.000000 BFGS: 276 15:09:32 -315.146948 0.000000 BFGS: 277 15:09:32 -315.146948 0.000000 BFGS: 278 15:09:32 -315.146948 0.000000 BFGS: 279 15:09:32 -315.146948 0.000000 BFGS: 280 15:09:32 -315.146948 0.000000 BFGS: 281 15:09:33 -315.146948 0.000000 BFGS: 282 15:09:33 -315.146948 0.000000 BFGS: 283 15:09:33 -315.146948 0.000000 BFGS: 284 15:09:33 -315.146948 0.000000 BFGS: 285 15:09:33 -315.146948 0.000000 BFGS: 286 15:09:33 -315.146948 0.000000 Minimization converged after 286 steps. Maximum force component: 9.569832040950046e-09 eV/Angstrom Maximum stress component: 2.9244532440880917e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.11076748e-01 3.33352998e-01 0.00000000e+00] [6.88923252e-01 6.66647002e-01 0.00000000e+00] [1.88923252e-01 8.33352998e-01 5.92846963e-33] [8.11076748e-01 1.66647002e-01 0.00000000e+00] [1.37314596e-01 1.37599599e-01 5.00000000e-01] [8.62685404e-01 8.62400401e-01 5.00000000e-01] [3.62685404e-01 6.37599599e-01 5.00000000e-01] [6.37314596e-01 3.62400401e-01 5.00000000e-01] [6.53013686e-01 8.24913212e-01 2.64360762e-01] [3.46986314e-01 1.75086788e-01 2.64360762e-01] [8.46986314e-01 3.24913212e-01 7.35639238e-01] [1.53013686e-01 6.75086788e-01 7.35639238e-01] [3.46986314e-01 1.75086788e-01 7.35639238e-01] [6.53013686e-01 8.24913212e-01 7.35639238e-01] [1.53013686e-01 6.75086788e-01 2.64360762e-01] [8.46986314e-01 3.24913212e-01 2.64360762e-01] [9.42521433e-01 8.54373737e-01 1.87075249e-01] [5.74785668e-02 1.45626263e-01 1.87075249e-01] [5.57478567e-01 3.54373737e-01 8.12924751e-01] [4.42521433e-01 6.45626263e-01 8.12924751e-01] [5.74785668e-02 1.45626263e-01 8.12924751e-01] [9.42521433e-01 8.54373737e-01 8.12924751e-01] [4.42521433e-01 6.45626263e-01 1.87075249e-01] [5.57478567e-01 3.54373737e-01 1.87075249e-01] [7.10545176e-01 5.63368894e-01 2.99024550e-01] [2.89454824e-01 4.36631106e-01 2.99024550e-01] [7.89454824e-01 6.33688939e-02 7.00975450e-01] [2.10545176e-01 9.36631106e-01 7.00975450e-01] [2.89454824e-01 4.36631106e-01 7.00975450e-01] [7.10545176e-01 5.63368894e-01 7.00975450e-01] [2.10545176e-01 9.36631106e-01 2.99024550e-01] [7.89454824e-01 6.33688939e-02 2.99024550e-01] [8.10457961e-01 9.01508429e-01 3.13937927e-01] [1.89542039e-01 9.84915706e-02 3.13937927e-01] [6.89542039e-01 4.01508429e-01 6.86062073e-01] [3.10457961e-01 5.98491571e-01 6.86062073e-01] [1.89542039e-01 9.84915706e-02 6.86062073e-01] [8.10457961e-01 9.01508429e-01 6.86062073e-01] [3.10457961e-01 5.98491571e-01 3.13937927e-01] [6.89542039e-01 4.01508429e-01 3.13937927e-01] [6.23688885e-01 6.75469177e-01 1.87556564e-01] [3.76311115e-01 3.24530823e-01 1.87556564e-01] [8.76311115e-01 1.75469177e-01 8.12443436e-01] [1.23688885e-01 8.24530823e-01 8.12443436e-01] [3.76311115e-01 3.24530823e-01 8.12443436e-01] [6.23688885e-01 6.75469177e-01 8.12443436e-01] [1.23688885e-01 8.24530823e-01 1.87556564e-01] [8.76311115e-01 1.75469177e-01 1.87556564e-01]] cellpar = Cell([[8.705628331702753, -2.0509032865077455e-36, 0.0], [1.5533262794514204e-34, 9.849203934297025, 0.0], [0.0, 0.0, 8.023369431779132]]) forces = [[-2.33580340e-09 1.33460145e-09 0.00000000e+00] [ 2.33580340e-09 -1.33460145e-09 0.00000000e+00] [ 2.33580340e-09 1.33460145e-09 0.00000000e+00] [-2.33580340e-09 -1.33460145e-09 0.00000000e+00] [-1.96891697e-10 4.04306747e-10 0.00000000e+00] [ 1.96891697e-10 -4.04306747e-10 0.00000000e+00] [ 1.96891697e-10 4.04306747e-10 0.00000000e+00] [-1.96891697e-10 -4.04306747e-10 0.00000000e+00] [-9.14579880e-10 -1.77304364e-09 -4.58439283e-10] [ 9.14579880e-10 1.77304364e-09 -4.58439283e-10] [ 9.14579880e-10 -1.77304364e-09 4.58439283e-10] [-9.14579880e-10 1.77304364e-09 4.58439283e-10] [ 9.14579880e-10 1.77304364e-09 4.58439283e-10] [-9.14579880e-10 -1.77304364e-09 4.58439283e-10] [-9.14579880e-10 1.77304364e-09 -4.58439283e-10] [ 9.14579880e-10 -1.77304364e-09 -4.58439283e-10] [-2.74949044e-09 -5.38342468e-10 -2.41095129e-09] [ 2.74949044e-09 5.38342468e-10 -2.41095129e-09] [ 2.74949044e-09 -5.38342468e-10 2.41095129e-09] [-2.74949044e-09 5.38342468e-10 2.41095129e-09] [ 2.74949044e-09 5.38342468e-10 2.41095129e-09] [-2.74949044e-09 -5.38342468e-10 2.41095129e-09] [-2.74949044e-09 5.38342468e-10 -2.41095129e-09] [ 2.74949044e-09 -5.38342468e-10 -2.41095129e-09] [ 1.27018245e-09 -2.82847286e-11 1.44938233e-09] [-1.27018245e-09 2.82847286e-11 1.44938233e-09] [-1.27018245e-09 -2.82847286e-11 -1.44938233e-09] [ 1.27018245e-09 2.82847286e-11 -1.44938233e-09] [-1.27018245e-09 2.82847286e-11 -1.44938233e-09] [ 1.27018245e-09 -2.82847286e-11 -1.44938233e-09] [ 1.27018245e-09 2.82847286e-11 1.44938233e-09] [-1.27018245e-09 -2.82847286e-11 1.44938233e-09] [-4.20074212e-10 -6.30928732e-09 6.35994050e-09] [ 4.20074212e-10 6.30928732e-09 6.35994050e-09] [ 4.20074212e-10 -6.30928732e-09 -6.35994050e-09] [-4.20074212e-10 6.30928732e-09 -6.35994050e-09] [ 4.20074212e-10 6.30928732e-09 -6.35994050e-09] [-4.20074212e-10 -6.30928732e-09 -6.35994050e-09] [-4.20074212e-10 6.30928732e-09 6.35994050e-09] [ 4.20074212e-10 -6.30928732e-09 6.35994050e-09] [-1.27261897e-09 9.56983204e-09 -1.64643727e-09] [ 1.27261897e-09 -9.56983204e-09 -1.64643727e-09] [ 1.27261897e-09 9.56983204e-09 1.64643727e-09] [-1.27261897e-09 -9.56983204e-09 1.64643727e-09] [ 1.27261897e-09 -9.56983204e-09 1.64643727e-09] [-1.27261897e-09 9.56983204e-09 1.64643727e-09] [-1.27261897e-09 -9.56983204e-09 -1.64643727e-09] [ 1.27261897e-09 9.56983204e-09 -1.64643727e-09]] stress = [-1.12355783e-10 -2.92445324e-10 -4.37817179e-11 0.00000000e+00 0.00000000e+00 -4.13150965e-45] energy per atom = -6.469554799295213 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0