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 15:47:21 -313.314265 0.4831 BFGS: 1 15:47:21 -313.386432 0.3667 BFGS: 2 15:47:22 -313.459143 0.2765 BFGS: 3 15:47:23 -313.484447 0.2307 BFGS: 4 15:47:24 -313.502044 0.2114 BFGS: 5 15:47:24 -313.510928 0.2171 BFGS: 6 15:47:24 -313.537159 0.2514 BFGS: 7 15:47:24 -313.572857 0.3524 BFGS: 8 15:47:25 -313.611177 0.4281 BFGS: 9 15:47:25 -313.649147 0.4602 BFGS: 10 15:47:26 -313.686521 0.4433 BFGS: 11 15:47:28 -313.722121 0.3748 BFGS: 12 15:47:29 -313.754312 0.3157 BFGS: 13 15:47:30 -313.783421 0.3610 BFGS: 14 15:47:31 -313.812591 0.4278 BFGS: 15 15:47:32 -313.844410 0.4788 BFGS: 16 15:47:33 -313.879372 0.5152 BFGS: 17 15:47:34 -313.916881 0.5402 BFGS: 18 15:47:36 -313.954913 0.5601 BFGS: 19 15:47:38 -313.993857 0.5709 BFGS: 20 15:47:40 -314.033062 0.5777 BFGS: 21 15:47:41 -314.072851 0.5775 BFGS: 22 15:47:42 -314.112209 0.5725 BFGS: 23 15:47:42 -314.150600 0.5637 BFGS: 24 15:47:42 -314.187665 0.5519 BFGS: 25 15:47:43 -314.223189 0.5378 BFGS: 26 15:47:43 -314.257091 0.5218 BFGS: 27 15:47:44 -314.289329 0.5044 BFGS: 28 15:47:44 -314.319901 0.4856 BFGS: 29 15:47:45 -314.348797 0.4658 BFGS: 30 15:47:47 -314.376003 0.4449 BFGS: 31 15:47:48 -314.401483 0.4230 BFGS: 32 15:47:49 -314.425187 0.4001 BFGS: 33 15:47:50 -314.446996 0.3763 BFGS: 34 15:47:52 -314.466702 0.3516 BFGS: 35 15:47:53 -314.484257 0.3260 BFGS: 36 15:47:54 -314.499618 0.2995 BFGS: 37 15:47:54 -314.512752 0.2720 BFGS: 38 15:47:55 -314.523660 0.2435 BFGS: 39 15:47:55 -314.533024 0.2161 BFGS: 40 15:47:56 -314.541789 0.1876 BFGS: 41 15:47:56 -314.548616 0.1531 BFGS: 42 15:47:57 -314.553332 0.1331 BFGS: 43 15:47:58 -314.557309 0.1664 BFGS: 44 15:47:59 -314.562345 0.1289 BFGS: 45 15:48:00 -314.572676 0.1378 BFGS: 46 15:48:02 -314.587756 0.1291 BFGS: 47 15:48:03 -314.601894 0.1160 BFGS: 48 15:48:04 -314.609787 0.1068 BFGS: 49 15:48:06 -314.614399 0.1356 BFGS: 50 15:48:08 -314.619275 0.1557 BFGS: 51 15:48:10 -314.624478 0.1629 BFGS: 52 15:48:11 -314.629907 0.1601 BFGS: 53 15:48:13 -314.635548 0.1509 BFGS: 54 15:48:15 -314.641181 0.1367 BFGS: 55 15:48:16 -314.646599 0.1229 BFGS: 56 15:48:18 -314.651464 0.1332 BFGS: 57 15:48:19 -314.655180 0.1400 BFGS: 58 15:48:20 -314.656562 0.1415 BFGS: 59 15:48:21 -314.657777 0.1546 BFGS: 60 15:48:21 -314.659106 0.1624 BFGS: 61 15:48:22 -314.660812 0.1632 BFGS: 62 15:48:24 -314.664089 0.1581 BFGS: 63 15:48:25 -314.670026 0.1521 BFGS: 64 15:48:26 -314.683579 0.1774 BFGS: 65 15:48:28 -314.693307 0.1545 BFGS: 66 15:48:29 -314.703401 0.3177 BFGS: 67 15:48:30 -314.712247 0.2899 BFGS: 68 15:48:31 -314.721528 0.2199 BFGS: 69 15:48:32 -314.729768 0.1241 BFGS: 70 15:48:33 -314.734298 0.0652 BFGS: 71 15:48:33 -314.734918 0.0691 BFGS: 72 15:48:34 -314.737281 0.0844 BFGS: 73 15:48:35 -314.738158 0.0802 BFGS: 74 15:48:36 -314.739209 0.0679 BFGS: 75 15:48:36 -314.739429 0.0621 BFGS: 76 15:48:38 -314.739716 0.0569 BFGS: 77 15:48:38 -314.740183 0.0516 BFGS: 78 15:48:39 -314.741285 0.0469 BFGS: 79 15:48:40 -314.742996 0.0573 BFGS: 80 15:48:41 -314.744573 0.0504 BFGS: 81 15:48:42 -314.745795 0.0501 BFGS: 82 15:48:43 -314.746333 0.0482 BFGS: 83 15:48:44 -314.746614 0.0464 BFGS: 84 15:48:45 -314.747094 0.0433 BFGS: 85 15:48:46 -314.747501 0.0421 BFGS: 86 15:48:47 -314.748101 0.0426 BFGS: 87 15:48:48 -314.748675 0.0548 BFGS: 88 15:48:48 -314.749399 0.0615 BFGS: 89 15:48:49 -314.750345 0.0550 BFGS: 90 15:48:50 -314.751661 0.0561 BFGS: 91 15:48:51 -314.753000 0.0630 BFGS: 92 15:48:52 -314.753918 0.0634 BFGS: 93 15:48:53 -314.754373 0.0586 BFGS: 94 15:48:54 -314.754632 0.0529 BFGS: 95 15:48:54 -314.754824 0.0480 BFGS: 96 15:48:55 -314.754948 0.0454 BFGS: 97 15:48:55 -314.755017 0.0451 BFGS: 98 15:48:56 -314.755079 0.0454 BFGS: 99 15:48:57 -314.755179 0.0453 BFGS: 100 15:48:57 -314.755328 0.0442 BFGS: 101 15:48:58 -314.755473 0.0422 BFGS: 102 15:48:58 -314.755561 0.0406 BFGS: 103 15:48:59 -314.755606 0.0396 BFGS: 104 15:48:59 -314.755639 0.0386 BFGS: 105 15:49:00 -314.755673 0.0376 BFGS: 106 15:49:00 -314.755757 0.0389 BFGS: 107 15:49:01 -314.755952 0.0567 BFGS: 108 15:49:01 -314.756404 0.0781 BFGS: 109 15:49:02 -314.757155 0.0923 BFGS: 110 15:49:03 -314.758010 0.0834 BFGS: 111 15:49:04 -314.758734 0.0486 BFGS: 112 15:49:05 -314.758990 0.0227 BFGS: 113 15:49:07 -314.759238 0.0372 BFGS: 114 15:49:08 -314.759676 0.0696 BFGS: 115 15:49:09 -314.760761 0.1129 BFGS: 116 15:49:09 -314.761774 0.1276 BFGS: 117 15:49:10 -314.762755 0.1294 BFGS: 118 15:49:11 -314.763710 0.1241 BFGS: 119 15:49:12 -314.764621 0.1142 BFGS: 120 15:49:13 -314.765468 0.1010 BFGS: 121 15:49:14 -314.766234 0.0858 BFGS: 122 15:49:15 -314.766907 0.0692 BFGS: 123 15:49:17 -314.767479 0.0521 BFGS: 124 15:49:17 -314.768153 0.0627 BFGS: 125 15:49:18 -314.768632 0.0673 BFGS: 126 15:49:18 -314.769071 0.0638 BFGS: 127 15:49:19 -314.769465 0.0665 BFGS: 128 15:49:20 -314.769790 0.0679 BFGS: 129 15:49:20 -314.770086 0.0714 BFGS: 130 15:49:22 -314.770325 0.0739 BFGS: 131 15:49:23 -314.770553 0.0758 BFGS: 132 15:49:24 -314.770773 0.0763 BFGS: 133 15:49:24 -314.771084 0.0748 BFGS: 134 15:49:25 -314.771672 0.0697 BFGS: 135 15:49:26 -314.773567 0.1158 BFGS: 136 15:49:26 -314.793949 0.4596 BFGS: 137 15:49:27 -312.907912 25.5024 BFGS: 138 15:49:27 -314.793535 0.6337 BFGS: 139 15:49:28 -314.797299 0.5336 BFGS: 140 15:49:29 -314.804107 0.5468 BFGS: 141 15:49:30 -314.811817 1.3196 BFGS: 142 15:49:30 -314.821278 0.4943 BFGS: 143 15:49:31 -314.827392 0.3245 BFGS: 144 15:49:31 -314.825701 1.3415 BFGS: 145 15:49:32 -314.833865 0.1358 BFGS: 146 15:49:32 -314.833948 0.1900 BFGS: 147 15:49:33 -314.834821 0.1131 BFGS: 148 15:49:34 -314.835328 0.1522 BFGS: 149 15:49:34 -314.835871 0.3830 BFGS: 150 15:49:35 -314.853154 0.4845 BFGS: 151 15:49:36 -314.635549 9.7992 BFGS: 152 15:49:36 -314.874440 0.7112 BFGS: 153 15:49:37 -314.886349 0.4845 BFGS: 154 15:49:38 -314.930450 0.6008 BFGS: 155 15:49:39 -314.966379 1.1081 BFGS: 156 15:49:39 -315.004725 1.6759 BFGS: 157 15:49:40 -315.028295 1.2623 BFGS: 158 15:49:41 -315.041119 0.3624 BFGS: 159 15:49:42 -315.042476 0.1302 BFGS: 160 15:49:44 -315.042793 0.0960 BFGS: 161 15:49:44 -315.042842 0.0946 BFGS: 162 15:49:44 -315.042860 0.0933 BFGS: 163 15:49:45 -315.042873 0.0931 BFGS: 164 15:49:46 -315.042906 0.0930 BFGS: 165 15:49:47 -315.042928 0.0930 BFGS: 166 15:49:47 -315.043031 0.0932 BFGS: 167 15:49:48 -315.043188 0.0931 BFGS: 168 15:49:48 -315.043549 0.0918 BFGS: 169 15:49:49 -315.044246 0.1004 BFGS: 170 15:49:50 -315.045568 0.1523 BFGS: 171 15:49:50 -315.047368 0.1872 BFGS: 172 15:49:51 -315.048811 0.1713 BFGS: 173 15:49:52 -315.049789 0.1134 BFGS: 174 15:49:52 -315.049975 0.0702 BFGS: 175 15:49:53 -315.050026 0.0623 BFGS: 176 15:49:53 -315.050088 0.0564 BFGS: 177 15:49:54 -315.050119 0.0546 BFGS: 178 15:49:55 -315.050161 0.0529 BFGS: 179 15:49:55 -315.050172 0.0527 BFGS: 180 15:49:56 -315.050190 0.0528 BFGS: 181 15:49:56 -315.050202 0.0529 BFGS: 182 15:49:56 -315.050241 0.0534 BFGS: 183 15:49:57 -315.050313 0.0543 BFGS: 184 15:49:58 -315.050487 0.0561 BFGS: 185 15:49:58 -315.050891 0.0595 BFGS: 186 15:49:59 -315.051876 0.0859 BFGS: 187 15:50:00 -315.053506 0.1241 BFGS: 188 15:50:01 -315.055016 0.1525 BFGS: 189 15:50:01 -315.056527 0.1756 BFGS: 190 15:50:02 -315.058053 0.1953 BFGS: 191 15:50:03 -315.059592 0.2124 BFGS: 192 15:50:03 -315.061140 0.2274 BFGS: 193 15:50:04 -315.062691 0.2405 BFGS: 194 15:50:05 -315.064240 0.2520 BFGS: 195 15:50:05 -315.065782 0.2619 BFGS: 196 15:50:06 -315.067313 0.2704 BFGS: 197 15:50:07 -315.068829 0.2776 BFGS: 198 15:50:08 -315.070326 0.2835 BFGS: 199 15:50:09 -315.071799 0.2882 BFGS: 200 15:50:09 -315.073245 0.2918 BFGS: 201 15:50:10 -315.074661 0.2941 BFGS: 202 15:50:11 -315.076042 0.2954 BFGS: 203 15:50:12 -315.077386 0.2954 BFGS: 204 15:50:13 -315.078689 0.2943 BFGS: 205 15:50:13 -315.079947 0.2921 BFGS: 206 15:50:13 -315.081157 0.2886 BFGS: 207 15:50:14 -315.082315 0.2840 BFGS: 208 15:50:15 -315.083417 0.2781 BFGS: 209 15:50:16 -315.084461 0.2710 BFGS: 210 15:50:17 -315.085443 0.2627 BFGS: 211 15:50:18 -315.086358 0.2530 BFGS: 212 15:50:18 -315.087204 0.2421 BFGS: 213 15:50:19 -315.087977 0.2293 BFGS: 214 15:50:21 -315.088673 0.2164 BFGS: 215 15:50:21 -315.089292 0.1977 BFGS: 216 15:50:22 -315.089820 0.1920 BFGS: 217 15:50:23 -315.090274 0.1573 BFGS: 218 15:50:24 -315.090612 0.1842 BFGS: 219 15:50:25 -315.090893 0.1648 BFGS: 220 15:50:26 -315.091043 0.1674 BFGS: 221 15:50:27 -315.091086 0.1677 BFGS: 222 15:50:28 -315.091135 0.1674 BFGS: 223 15:50:29 -315.091144 0.1669 BFGS: 224 15:50:29 -315.091150 0.1662 BFGS: 225 15:50:30 -315.091155 0.1661 BFGS: 226 15:50:31 -315.091170 0.1662 BFGS: 227 15:50:32 -315.091183 0.1665 BFGS: 228 15:50:32 -315.091197 0.1669 BFGS: 229 15:50:33 -315.091203 0.1671 BFGS: 230 15:50:33 -315.091208 0.1673 BFGS: 231 15:50:33 -315.091208 0.1673 BFGS: 232 15:50:34 -315.091208 0.1674 BFGS: 233 15:50:35 -315.091208 0.1673 BFGS: 234 15:50:35 -315.091207 0.1673 BFGS: 235 15:50:36 -315.091207 0.1672 BFGS: 236 15:50:37 -315.091208 0.1670 BFGS: 237 15:50:38 -315.091209 0.1667 BFGS: 238 15:50:38 -315.091214 0.1662 BFGS: 239 15:50:39 -315.091228 0.1653 BFGS: 240 15:50:39 -315.091267 0.1636 BFGS: 241 15:50:40 -315.091372 0.1609 BFGS: 242 15:50:41 -315.091651 0.1561 BFGS: 243 15:50:42 -315.092381 0.1540 BFGS: 244 15:50:43 -315.094259 0.1501 BFGS: 245 15:50:44 -315.097175 0.1509 BFGS: 246 15:50:45 -315.100251 0.1669 BFGS: 247 15:50:45 -315.103612 0.1752 BFGS: 248 15:50:46 -315.107242 0.1785 BFGS: 249 15:50:46 -315.111092 0.1782 BFGS: 250 15:50:47 -315.115094 0.1749 BFGS: 251 15:50:48 -315.119175 0.1690 BFGS: 252 15:50:48 -315.123253 0.1609 BFGS: 253 15:50:49 -315.127252 0.1508 BFGS: 254 15:50:49 -315.131080 0.1391 BFGS: 255 15:50:50 -315.134680 0.1255 BFGS: 256 15:50:51 -315.137918 0.1110 BFGS: 257 15:50:51 -315.140875 0.0935 BFGS: 258 15:50:52 -315.143046 0.0842 BFGS: 259 15:50:54 -315.145586 0.1600 BFGS: 260 15:50:55 -315.146422 0.0488 BFGS: 261 15:50:56 -315.146936 0.0241 BFGS: 262 15:50:57 -315.146938 0.0096 BFGS: 263 15:50:58 -315.146942 0.0030 BFGS: 264 15:50:58 -315.146951 0.0007 BFGS: 265 15:50:59 -315.146951 0.0004 BFGS: 266 15:50:59 -315.146949 0.0002 BFGS: 267 15:51:00 -315.146948 0.0001 BFGS: 268 15:51:01 -315.146948 0.0001 BFGS: 269 15:51:02 -315.146948 0.0000 BFGS: 270 15:51:03 -315.146948 0.0000 BFGS: 271 15:51:04 -315.146948 0.0000 BFGS: 272 15:51:04 -315.146948 0.0000 BFGS: 273 15:51:05 -315.146948 0.0000 BFGS: 274 15:51:06 -315.146948 0.0000 BFGS: 275 15:51:06 -315.146948 0.0000 BFGS: 276 15:51:07 -315.146948 0.0000 BFGS: 277 15:51:07 -315.146948 0.0000 BFGS: 278 15:51:08 -315.146948 0.0000 BFGS: 279 15:51:09 -315.146948 0.0000 BFGS: 280 15:51:09 -315.146948 0.0000 BFGS: 281 15:51:10 -315.146948 0.0000 BFGS: 282 15:51:11 -315.146948 0.0000 BFGS: 283 15:51:11 -315.146948 0.0000 BFGS: 284 15:51:12 -315.146948 0.0000 BFGS: 285 15:51:13 -315.146948 0.0000 BFGS: 286 15:51:13 -315.146948 0.0000 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