element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_g3i6j_4j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.8405', '0.72639261', '0.41057828', '78.437', '0.37265757', '0.5328172', '0.23191263', '0.34443548', '0.45729557', '0.7751963', '0.85427212', '0.43712543', '0.85701395', '0.33642078', '0.57549791', '0.81489625', '0.23453146', '0.32022452', '0.82043186', '0.5795566', '0.70982395', '0.86790756', '0.080947295', '0.30775191', '0.86123763', '0.25043833', '0.3202905', '0.31728785', '0.82179489', '0.51139157', '0.88646785', '0.2002996', '0.3520987', '0.88485661', '0.40507633', '0.7492024', '0.88674477', '0.87640084', '0.66119978', '0.79683108', '0.22773678'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.37265757 0. ] [0.4671828 0. 0.76808737] [0.65556452 0. 0.54270443] [0.2248037 0. 0.14572788] [0.56287457 0.85701395 0.66357922] [0.42450209 0.81489625 0.76546854] [0.67977548 0.82043186 0.4204434 ] [0.29017605 0.86790756 0.91905271] [0.69224809 0.86123763 0.74956167] [0.6797095 0.31728785 0.17820511] [0.48860843 0.88646785 0.7997004 ] [0.6479013 0.88485661 0.59492367] [0.2507976 0.88674477 0.12359916] [0.33880022 0.79683108 0.77226322]] spacegroup = 12 cell = [[18.8405, 0, 0], [0, 13.6856, 0], [1.550544596244, 0, 7.5785072214163]] ========================================= Step Time Energy fmax BFGS: 0 01:44:09 -625.034914 2.2317 BFGS: 1 01:44:09 -624.866275 2.1257 BFGS: 2 01:44:09 -625.369690 1.2644 BFGS: 3 01:44:09 -625.156469 5.4219 BFGS: 4 01:44:09 -625.623714 2.3667 BFGS: 5 01:44:09 -625.346572 1.4921 BFGS: 6 01:44:09 -625.708988 0.9766 BFGS: 7 01:44:09 -625.715257 3.2203 BFGS: 8 01:44:09 -625.859260 0.6756 BFGS: 9 01:44:09 -625.899255 0.5712 BFGS: 10 01:44:09 -625.842938 2.6326 BFGS: 11 01:44:09 -625.944357 0.3207 BFGS: 12 01:44:09 -625.962397 0.2198 BFGS: 13 01:44:09 -625.987874 0.9205 BFGS: 14 01:44:09 -626.007046 0.4259 BFGS: 15 01:44:09 -626.048365 0.2111 BFGS: 16 01:44:09 -626.099817 0.3798 BFGS: 17 01:44:10 -626.133477 0.5015 BFGS: 18 01:44:10 -626.162521 0.5616 BFGS: 19 01:44:10 -626.188503 0.5022 BFGS: 20 01:44:10 -626.217537 0.3926 BFGS: 21 01:44:10 -626.248719 0.2678 BFGS: 22 01:44:10 -626.276555 0.3130 BFGS: 23 01:44:10 -626.302135 0.4594 BFGS: 24 01:44:10 -626.321564 0.5389 BFGS: 25 01:44:10 -626.348290 0.6718 BFGS: 26 01:44:10 -626.374643 0.8044 BFGS: 27 01:44:10 -626.449464 0.5414 BFGS: 28 01:44:10 -626.494992 0.2601 BFGS: 29 01:44:10 -626.529672 0.2489 BFGS: 30 01:44:10 -626.566301 0.4178 BFGS: 31 01:44:10 -626.586252 0.2517 BFGS: 32 01:44:10 -626.615231 0.2170 BFGS: 33 01:44:10 -626.640879 0.2707 BFGS: 34 01:44:10 -626.664953 0.3009 BFGS: 35 01:44:10 -626.684299 0.3189 BFGS: 36 01:44:10 -626.704018 0.3151 BFGS: 37 01:44:10 -626.722953 0.3007 BFGS: 38 01:44:11 -626.742077 0.2762 BFGS: 39 01:44:11 -626.760913 0.2460 BFGS: 40 01:44:11 -626.779502 0.2118 BFGS: 41 01:44:11 -626.797558 0.1756 BFGS: 42 01:44:11 -626.815031 0.1689 BFGS: 43 01:44:11 -626.831730 0.1630 BFGS: 44 01:44:11 -626.848165 0.1478 BFGS: 45 01:44:11 -626.865786 0.1395 BFGS: 46 01:44:11 -626.880207 0.1285 BFGS: 47 01:44:11 -626.894079 0.1207 BFGS: 48 01:44:11 -626.908834 0.1499 BFGS: 49 01:44:11 -626.922782 0.1482 BFGS: 50 01:44:11 -626.937686 0.1426 BFGS: 51 01:44:11 -626.955502 0.2192 BFGS: 52 01:44:11 -626.974762 0.2317 BFGS: 53 01:44:11 -626.995097 0.1467 BFGS: 54 01:44:11 -627.014319 0.4686 BFGS: 55 01:44:11 -627.028523 0.2654 BFGS: 56 01:44:11 -627.044915 0.1979 BFGS: 57 01:44:11 -627.057139 0.1496 BFGS: 58 01:44:12 -627.067298 0.1108 BFGS: 59 01:44:12 -627.075613 0.1064 BFGS: 60 01:44:12 -627.082901 0.0854 BFGS: 61 01:44:12 -627.088975 0.0821 BFGS: 62 01:44:12 -627.093893 0.1155 BFGS: 63 01:44:12 -627.098771 0.1316 BFGS: 64 01:44:12 -627.106098 0.1365 BFGS: 65 01:44:12 -627.113631 0.1586 BFGS: 66 01:44:12 -627.121005 0.1068 BFGS: 67 01:44:12 -627.128745 0.2619 BFGS: 68 01:44:12 -627.134063 0.3393 BFGS: 69 01:44:12 -627.140780 0.2244 BFGS: 70 01:44:12 -627.144993 0.4971 BFGS: 71 01:44:12 -627.157634 0.3136 BFGS: 72 01:44:12 -627.166823 0.1727 BFGS: 73 01:44:12 -627.173713 0.1223 BFGS: 74 01:44:12 -627.179625 0.0705 BFGS: 75 01:44:12 -627.181687 0.0732 BFGS: 76 01:44:12 -627.185156 0.0664 BFGS: 77 01:44:12 -627.188997 0.0789 BFGS: 78 01:44:12 -627.193528 0.1065 BFGS: 79 01:44:13 -627.196048 0.1306 BFGS: 80 01:44:13 -627.201971 0.1800 BFGS: 81 01:44:13 -627.197587 0.4925 BFGS: 82 01:44:13 -627.226441 0.3912 BFGS: 83 01:44:13 -627.249094 0.2328 BFGS: 84 01:44:13 -627.262386 0.2045 BFGS: 85 01:44:13 -627.285901 0.1957 BFGS: 86 01:44:13 -627.300411 0.1404 BFGS: 87 01:44:13 -627.319198 0.2905 BFGS: 88 01:44:13 -625.995895 10.7514 BFGS: 89 01:44:13 -627.321947 0.9081 BFGS: 90 01:44:13 -627.331520 0.3267 BFGS: 91 01:44:13 -627.339922 0.3415 BFGS: 92 01:44:13 -627.362928 0.8611 BFGS: 93 01:44:13 -627.365620 0.5285 BFGS: 94 01:44:13 -627.376329 0.3273 BFGS: 95 01:44:13 -627.347831 3.7308 BFGS: 96 01:44:14 -627.386926 0.0644 BFGS: 97 01:44:14 -627.391853 0.0853 BFGS: 98 01:44:14 -627.404794 0.8742 BFGS: 99 01:44:14 -627.410070 0.4854 BFGS: 100 01:44:14 -627.419719 0.1917 BFGS: 101 01:44:14 -627.423041 0.3673 BFGS: 102 01:44:14 -627.428322 0.4687 BFGS: 103 01:44:14 -627.431875 0.3621 BFGS: 104 01:44:14 -627.436105 0.0676 BFGS: 105 01:44:14 -627.439024 0.3037 BFGS: 106 01:44:14 -627.442923 0.4765 BFGS: 107 01:44:14 -627.448308 0.3803 BFGS: 108 01:44:14 -627.451614 0.1429 BFGS: 109 01:44:14 -627.454291 0.0828 BFGS: 110 01:44:14 -627.456742 0.1942 BFGS: 111 01:44:14 -627.458665 0.2170 BFGS: 112 01:44:14 -627.460250 0.1567 BFGS: 113 01:44:14 -627.461548 0.0614 BFGS: 114 01:44:14 -627.462829 0.1395 BFGS: 115 01:44:14 -627.464897 0.2010 BFGS: 116 01:44:14 -627.468051 0.1449 BFGS: 117 01:44:15 -627.471713 0.0729 BFGS: 118 01:44:15 -627.475056 0.1289 BFGS: 119 01:44:15 -627.478167 0.1559 BFGS: 120 01:44:15 -627.480302 0.0934 BFGS: 121 01:44:15 -627.482283 0.0569 BFGS: 122 01:44:15 -627.483104 0.1219 BFGS: 123 01:44:15 -627.483649 0.1213 BFGS: 124 01:44:15 -627.483991 0.0652 BFGS: 125 01:44:15 -627.484617 0.0649 BFGS: 126 01:44:15 -627.485572 0.1076 BFGS: 127 01:44:15 -627.486617 0.1078 BFGS: 128 01:44:15 -627.487417 0.0599 BFGS: 129 01:44:15 -627.488053 0.0602 BFGS: 130 01:44:15 -627.489617 0.1503 BFGS: 131 01:44:15 -627.506161 0.1487 BFGS: 132 01:44:15 -626.892579 14.1162 BFGS: 133 01:44:15 -627.507516 0.5070 BFGS: 134 01:44:15 -627.494736 0.5471 BFGS: 135 01:44:15 -627.513762 0.1858 BFGS: 136 01:44:16 -627.515101 0.2033 BFGS: 137 01:44:16 -627.519365 0.1634 BFGS: 138 01:44:16 -627.520867 0.1529 BFGS: 139 01:44:16 -627.521955 0.1745 BFGS: 140 01:44:16 -627.524718 0.2234 BFGS: 141 01:44:16 -627.527943 0.2608 BFGS: 142 01:44:16 -627.531378 0.2588 BFGS: 143 01:44:16 -627.534807 0.2379 BFGS: 144 01:44:16 -627.538222 0.2045 BFGS: 145 01:44:16 -627.541532 0.1640 BFGS: 146 01:44:16 -627.544678 0.1224 BFGS: 147 01:44:16 -627.547615 0.0892 BFGS: 148 01:44:16 -627.550336 0.0779 BFGS: 149 01:44:16 -627.552854 0.0898 BFGS: 150 01:44:16 -627.555192 0.1100 BFGS: 151 01:44:16 -627.557375 0.1283 BFGS: 152 01:44:16 -627.559418 0.1408 BFGS: 153 01:44:16 -627.561331 0.1460 BFGS: 154 01:44:16 -627.563112 0.1430 BFGS: 155 01:44:17 -627.564751 0.1310 BFGS: 156 01:44:17 -627.566226 0.1088 BFGS: 157 01:44:17 -627.567493 0.0761 BFGS: 158 01:44:17 -627.568418 0.0546 BFGS: 159 01:44:17 -627.568970 0.0687 BFGS: 160 01:44:17 -627.569766 0.0965 BFGS: 161 01:44:17 -627.570296 0.0901 BFGS: 162 01:44:17 -627.570921 0.0615 BFGS: 163 01:44:17 -627.571633 0.0271 BFGS: 164 01:44:17 -627.572279 0.0445 BFGS: 165 01:44:17 -627.572578 0.0567 BFGS: 166 01:44:17 -627.572667 0.0449 BFGS: 167 01:44:17 -627.572706 0.0234 BFGS: 168 01:44:17 -627.572753 0.0307 BFGS: 169 01:44:17 -627.572865 0.0565 BFGS: 170 01:44:17 -627.573102 0.0751 BFGS: 171 01:44:17 -627.573507 0.0706 BFGS: 172 01:44:17 -627.574087 0.0438 BFGS: 173 01:44:17 -627.574685 0.0267 BFGS: 174 01:44:18 -627.575057 0.0309 BFGS: 175 01:44:18 -627.575219 0.0351 BFGS: 176 01:44:18 -627.575299 0.0352 BFGS: 177 01:44:18 -627.575349 0.0296 BFGS: 178 01:44:18 -627.575403 0.0431 BFGS: 179 01:44:18 -627.575537 0.0340 BFGS: 180 01:44:18 -627.575747 0.0162 BFGS: 181 01:44:18 -627.576006 0.0120 BFGS: 182 01:44:18 -627.576256 0.0206 BFGS: 183 01:44:18 -627.576388 0.0187 BFGS: 184 01:44:18 -627.576399 0.0095 BFGS: 185 01:44:18 -627.576369 0.0072 BFGS: 186 01:44:18 -627.576325 0.0090 BFGS: 187 01:44:18 -627.576301 0.0127 BFGS: 188 01:44:18 -627.576300 0.0127 BFGS: 189 01:44:18 -627.576338 0.0118 BFGS: 190 01:44:18 -627.576439 0.0189 BFGS: 191 01:44:18 -627.576673 0.0327 BFGS: 192 01:44:18 -627.577075 0.0534 BFGS: 193 01:44:18 -627.577560 0.0621 BFGS: 194 01:44:19 -627.577888 0.0379 BFGS: 195 01:44:19 -627.578011 0.0126 BFGS: 196 01:44:19 -627.578049 0.0214 BFGS: 197 01:44:19 -627.578116 0.0353 BFGS: 198 01:44:19 -627.578211 0.0377 BFGS: 199 01:44:19 -627.578312 0.0218 BFGS: 200 01:44:19 -627.578366 0.0076 BFGS: 201 01:44:19 -627.578390 0.0074 BFGS: 202 01:44:19 -627.578409 0.0077 BFGS: 203 01:44:19 -627.578438 0.0125 BFGS: 204 01:44:19 -627.578479 0.0209 BFGS: 205 01:44:19 -627.578547 0.0327 BFGS: 206 01:44:19 -627.578655 0.0471 BFGS: 207 01:44:19 -627.578814 0.0594 BFGS: 208 01:44:19 -627.578983 0.0572 BFGS: 209 01:44:19 -627.579079 0.0338 BFGS: 210 01:44:19 -627.579096 0.0109 BFGS: 211 01:44:19 -627.579109 0.0096 BFGS: 212 01:44:19 -627.579133 0.0129 BFGS: 213 01:44:20 -627.579165 0.0108 BFGS: 214 01:44:20 -627.579184 0.0056 BFGS: 215 01:44:20 -627.579187 0.0044 BFGS: 216 01:44:20 -627.579184 0.0044 BFGS: 217 01:44:20 -627.579182 0.0044 BFGS: 218 01:44:20 -627.579180 0.0045 BFGS: 219 01:44:20 -627.579179 0.0045 BFGS: 220 01:44:20 -627.579179 0.0045 BFGS: 221 01:44:20 -627.579179 0.0045 BFGS: 222 01:44:20 -627.579180 0.0044 BFGS: 223 01:44:20 -627.579181 0.0044 BFGS: 224 01:44:20 -627.579183 0.0048 BFGS: 225 01:44:20 -627.579187 0.0052 BFGS: 226 01:44:20 -627.579193 0.0059 BFGS: 227 01:44:20 -627.579203 0.0069 BFGS: 228 01:44:20 -627.579221 0.0085 BFGS: 229 01:44:20 -627.579252 0.0107 BFGS: 230 01:44:20 -627.579305 0.0135 BFGS: 231 01:44:20 -627.579387 0.0163 BFGS: 232 01:44:20 -627.579454 0.0176 BFGS: 233 01:44:21 -627.579501 0.0162 BFGS: 234 01:44:21 -627.579522 0.0122 BFGS: 235 01:44:21 -627.579498 0.0048 BFGS: 236 01:44:21 -627.579472 0.0008 BFGS: 237 01:44:21 -627.579465 0.0001 BFGS: 238 01:44:21 -627.579464 0.0001 BFGS: 239 01:44:21 -627.579464 0.0000 BFGS: 240 01:44:21 -627.579464 0.0000 BFGS: 241 01:44:21 -627.579464 0.0000 BFGS: 242 01:44:21 -627.579464 0.0000 BFGS: 243 01:44:21 -627.579464 0.0000 BFGS: 244 01:44:21 -627.579464 0.0000 BFGS: 245 01:44:21 -627.579464 0.0000 BFGS: 246 01:44:21 -627.579464 0.0000 BFGS: 247 01:44:21 -627.579464 0.0000 BFGS: 248 01:44:21 -627.579464 0.0000 BFGS: 249 01:44:21 -627.579464 0.0000 BFGS: 250 01:44:21 -627.579464 0.0000 BFGS: 251 01:44:21 -627.579464 0.0000 BFGS: 252 01:44:21 -627.579464 0.0000 BFGS: 253 01:44:22 -627.579464 0.0000 BFGS: 254 01:44:22 -627.579464 0.0000 BFGS: 255 01:44:22 -627.579464 0.0000 BFGS: 256 01:44:22 -627.579464 0.0000 BFGS: 257 01:44:22 -627.579464 0.0000 BFGS: 258 01:44:22 -627.579464 0.0000 BFGS: 259 01:44:22 -627.579464 0.0000 BFGS: 260 01:44:22 -627.579464 0.0000 BFGS: 261 01:44:22 -627.579464 0.0000 BFGS: 262 01:44:22 -627.579464 0.0000 BFGS: 263 01:44:22 -627.579464 0.0000 BFGS: 264 01:44:22 -627.579464 0.0000 BFGS: 265 01:44:22 -627.579464 0.0000 BFGS: 266 01:44:22 -627.579464 0.0000 BFGS: 267 01:44:22 -627.579464 0.0000 BFGS: 268 01:44:22 -627.579464 0.0000 BFGS: 269 01:44:22 -627.579464 0.0000 BFGS: 270 01:44:22 -627.579464 0.0000 BFGS: 271 01:44:22 -627.579464 0.0000 BFGS: 272 01:44:22 -627.579464 0.0000 BFGS: 273 01:44:23 -627.579464 0.0000 BFGS: 274 01:44:23 -627.579464 0.0000 BFGS: 275 01:44:23 -627.579464 0.0000 BFGS: 276 01:44:23 -627.579464 0.0000 BFGS: 277 01:44:23 -627.579464 0.0000 BFGS: 278 01:44:23 -627.579464 0.0000 BFGS: 279 01:44:23 -627.579464 0.0000 BFGS: 280 01:44:23 -627.579464 0.0000 BFGS: 281 01:44:23 -627.579464 0.0000 BFGS: 282 01:44:23 -627.579464 0.0000 BFGS: 283 01:44:23 -627.579464 0.0000 BFGS: 284 01:44:23 -627.579464 0.0000 BFGS: 285 01:44:23 -627.579464 0.0000 BFGS: 286 01:44:23 -627.579464 0.0000 BFGS: 287 01:44:23 -627.579464 0.0000 BFGS: 288 01:44:23 -627.579464 0.0000 BFGS: 289 01:44:23 -627.579464 0.0000 BFGS: 290 01:44:23 -627.579464 0.0000 BFGS: 291 01:44:23 -627.579464 0.0000 BFGS: 292 01:44:23 -627.579464 0.0000 BFGS: 293 01:44:24 -627.579464 0.0000 BFGS: 294 01:44:24 -627.579464 0.0000 BFGS: 295 01:44:24 -627.579464 0.0000 BFGS: 296 01:44:24 -627.579464 0.0000 BFGS: 297 01:44:24 -627.579464 0.0000 BFGS: 298 01:44:24 -627.579464 0.0000 BFGS: 299 01:44:24 -627.579464 0.0000 BFGS: 300 01:44:24 -627.579464 0.0000 BFGS: 301 01:44:24 -627.579464 0.0000 BFGS: 302 01:44:24 -627.579464 0.0000 BFGS: 303 01:44:24 -627.579464 0.0000 BFGS: 304 01:44:24 -627.579464 0.0000 BFGS: 305 01:44:24 -627.579464 0.0000 BFGS: 306 01:44:24 -627.579464 0.0000 BFGS: 307 01:44:24 -627.579464 0.0000 BFGS: 308 01:44:24 -627.579464 0.0000 BFGS: 309 01:44:24 -627.579464 0.0000 BFGS: 310 01:44:24 -627.579464 0.0000 BFGS: 311 01:44:24 -627.579464 0.0000 BFGS: 312 01:44:24 -627.579464 0.0000 BFGS: 313 01:44:25 -627.579464 0.0000 BFGS: 314 01:44:25 -627.579464 0.0000 BFGS: 315 01:44:25 -627.579464 0.0000 BFGS: 316 01:44:25 -627.579464 0.0000 BFGS: 317 01:44:25 -627.579464 0.0000 BFGS: 318 01:44:25 -627.579464 0.0000 BFGS: 319 01:44:25 -627.579464 0.0000 BFGS: 320 01:44:25 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01:52:08 -627.579464 0.0000 BFGS: 9727 01:52:08 -627.579464 0.0000 BFGS: 9728 01:52:08 -627.579464 0.0000 BFGS: 9729 01:52:09 -627.579464 0.0000 BFGS: 9730 01:52:09 -627.579464 0.0000 BFGS: 9731 01:52:09 -627.579464 0.0000 BFGS: 9732 01:52:09 -627.579464 0.0000 BFGS: 9733 01:52:09 -627.579464 0.0000 BFGS: 9734 01:52:09 -627.579464 0.0000 BFGS: 9735 01:52:09 -627.579464 0.0000 BFGS: 9736 01:52:09 -627.579464 0.0000 BFGS: 9737 01:52:09 -627.579464 0.0000 BFGS: 9738 01:52:09 -627.579464 0.0000 BFGS: 9739 01:52:09 -627.579464 0.0000 BFGS: 9740 01:52:09 -627.579464 0.0000 BFGS: 9741 01:52:09 -627.579464 0.0000 BFGS: 9742 01:52:09 -627.579464 0.0000 BFGS: 9743 01:52:09 -627.579464 0.0000 BFGS: 9744 01:52:09 -627.579464 0.0000 BFGS: 9745 01:52:09 -627.579464 0.0000 BFGS: 9746 01:52:09 -627.579464 0.0000 BFGS: 9747 01:52:09 -627.579464 0.0000 BFGS: 9748 01:52:09 -627.579464 0.0000 BFGS: 9749 01:52:10 -627.579464 0.0000 BFGS: 9750 01:52:10 -627.579464 0.0000 BFGS: 9751 01:52:10 -627.579464 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01:52:11 -627.579464 0.0000 BFGS: 9778 01:52:11 -627.579464 0.0000 BFGS: 9779 01:52:11 -627.579464 0.0000 BFGS: 9780 01:52:11 -627.579464 0.0000 BFGS: 9781 01:52:11 -627.579464 0.0000 BFGS: 9782 01:52:11 -627.579464 0.0000 BFGS: 9783 01:52:11 -627.579464 0.0000 BFGS: 9784 01:52:11 -627.579464 0.0000 BFGS: 9785 01:52:11 -627.579464 0.0000 BFGS: 9786 01:52:11 -627.579464 0.0000 BFGS: 9787 01:52:11 -627.579464 0.0000 BFGS: 9788 01:52:11 -627.579464 0.0000 BFGS: 9789 01:52:12 -627.579464 0.0000 BFGS: 9790 01:52:12 -627.579464 0.0000 BFGS: 9791 01:52:12 -627.579464 0.0000 BFGS: 9792 01:52:12 -627.579464 0.0000 BFGS: 9793 01:52:12 -627.579464 0.0000 BFGS: 9794 01:52:12 -627.579464 0.0000 BFGS: 9795 01:52:12 -627.579464 0.0000 BFGS: 9796 01:52:12 -627.579464 0.0000 BFGS: 9797 01:52:12 -627.579464 0.0000 BFGS: 9798 01:52:12 -627.579464 0.0000 BFGS: 9799 01:52:12 -627.579464 0.0000 BFGS: 9800 01:52:12 -627.579464 0.0000 BFGS: 9801 01:52:12 -627.579464 0.0000 BFGS: 9802 01:52:12 -627.579464 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01:52:13 -627.579464 0.0000 BFGS: 9829 01:52:13 -627.579464 0.0000 BFGS: 9830 01:52:14 -627.579464 0.0000 BFGS: 9831 01:52:14 -627.579464 0.0000 BFGS: 9832 01:52:14 -627.579464 0.0000 BFGS: 9833 01:52:14 -627.579464 0.0000 BFGS: 9834 01:52:14 -627.579464 0.0000 BFGS: 9835 01:52:14 -627.579464 0.0000 BFGS: 9836 01:52:14 -627.579464 0.0000 BFGS: 9837 01:52:14 -627.579464 0.0000 BFGS: 9838 01:52:14 -627.579464 0.0000 BFGS: 9839 01:52:14 -627.579464 0.0000 BFGS: 9840 01:52:14 -627.579464 0.0000 BFGS: 9841 01:52:14 -627.579464 0.0000 BFGS: 9842 01:52:14 -627.579464 0.0000 BFGS: 9843 01:52:14 -627.579464 0.0000 BFGS: 9844 01:52:14 -627.579464 0.0000 BFGS: 9845 01:52:14 -627.579464 0.0000 BFGS: 9846 01:52:14 -627.579464 0.0000 BFGS: 9847 01:52:14 -627.579464 0.0000 BFGS: 9848 01:52:14 -627.579464 0.0000 BFGS: 9849 01:52:14 -627.579464 0.0000 BFGS: 9850 01:52:15 -627.579464 0.0000 BFGS: 9851 01:52:15 -627.579464 0.0000 BFGS: 9852 01:52:15 -627.579464 0.0000 BFGS: 9853 01:52:15 -627.579464 0.0000 BFGS: 9854 01:52:15 -627.579464 0.0000 BFGS: 9855 01:52:15 -627.579464 0.0000 BFGS: 9856 01:52:15 -627.579464 0.0000 BFGS: 9857 01:52:15 -627.579464 0.0000 BFGS: 9858 01:52:15 -627.579464 0.0000 BFGS: 9859 01:52:15 -627.579464 0.0000 BFGS: 9860 01:52:15 -627.579464 0.0000 BFGS: 9861 01:52:15 -627.579464 0.0000 BFGS: 9862 01:52:15 -627.579464 0.0000 BFGS: 9863 01:52:15 -627.579464 0.0000 BFGS: 9864 01:52:15 -627.579464 0.0000 BFGS: 9865 01:52:15 -627.579464 0.0000 BFGS: 9866 01:52:15 -627.579464 0.0000 BFGS: 9867 01:52:15 -627.579464 0.0000 BFGS: 9868 01:52:15 -627.579464 0.0000 BFGS: 9869 01:52:15 -627.579464 0.0000 BFGS: 9870 01:52:15 -627.579464 0.0000 BFGS: 9871 01:52:16 -627.579464 0.0000 BFGS: 9872 01:52:16 -627.579464 0.0000 BFGS: 9873 01:52:16 -627.579464 0.0000 BFGS: 9874 01:52:16 -627.579464 0.0000 BFGS: 9875 01:52:16 -627.579464 0.0000 BFGS: 9876 01:52:16 -627.579464 0.0000 BFGS: 9877 01:52:16 -627.579464 0.0000 BFGS: 9878 01:52:16 -627.579464 0.0000 BFGS: 9879 01:52:16 -627.579464 0.0000 BFGS: 9880 01:52:16 -627.579464 0.0000 BFGS: 9881 01:52:16 -627.579464 0.0000 BFGS: 9882 01:52:16 -627.579464 0.0000 BFGS: 9883 01:52:16 -627.579464 0.0000 BFGS: 9884 01:52:16 -627.579464 0.0000 BFGS: 9885 01:52:16 -627.579464 0.0000 BFGS: 9886 01:52:16 -627.579464 0.0000 BFGS: 9887 01:52:16 -627.579464 0.0000 BFGS: 9888 01:52:16 -627.579464 0.0000 BFGS: 9889 01:52:16 -627.579464 0.0000 BFGS: 9890 01:52:16 -627.579464 0.0000 BFGS: 9891 01:52:17 -627.579464 0.0000 BFGS: 9892 01:52:17 -627.579464 0.0000 BFGS: 9893 01:52:17 -627.579464 0.0000 BFGS: 9894 01:52:17 -627.579464 0.0000 BFGS: 9895 01:52:17 -627.579464 0.0000 BFGS: 9896 01:52:17 -627.579464 0.0000 BFGS: 9897 01:52:17 -627.579464 0.0000 BFGS: 9898 01:52:17 -627.579464 0.0000 BFGS: 9899 01:52:17 -627.579464 0.0000 BFGS: 9900 01:52:17 -627.579464 0.0000 BFGS: 9901 01:52:17 -627.579464 0.0000 BFGS: 9902 01:52:17 -627.579464 0.0000 BFGS: 9903 01:52:17 -627.579464 0.0000 BFGS: 9904 01:52:17 -627.579464 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01:52:18 -627.579464 0.0000 BFGS: 9931 01:52:18 -627.579464 0.0000 BFGS: 9932 01:52:19 -627.579464 0.0000 BFGS: 9933 01:52:19 -627.579464 0.0000 BFGS: 9934 01:52:19 -627.579464 0.0000 BFGS: 9935 01:52:19 -627.579464 0.0000 BFGS: 9936 01:52:19 -627.579464 0.0000 BFGS: 9937 01:52:19 -627.579464 0.0000 BFGS: 9938 01:52:19 -627.579464 0.0000 BFGS: 9939 01:52:19 -627.579464 0.0000 BFGS: 9940 01:52:19 -627.579464 0.0000 BFGS: 9941 01:52:19 -627.579464 0.0000 BFGS: 9942 01:52:19 -627.579464 0.0000 BFGS: 9943 01:52:19 -627.579464 0.0000 BFGS: 9944 01:52:19 -627.579464 0.0000 BFGS: 9945 01:52:19 -627.579464 0.0000 BFGS: 9946 01:52:19 -627.579464 0.0000 BFGS: 9947 01:52:19 -627.579464 0.0000 BFGS: 9948 01:52:19 -627.579464 0.0000 BFGS: 9949 01:52:19 -627.579464 0.0000 BFGS: 9950 01:52:19 -627.579464 0.0000 BFGS: 9951 01:52:19 -627.579464 0.0000 BFGS: 9952 01:52:20 -627.579464 0.0000 BFGS: 9953 01:52:20 -627.579464 0.0000 BFGS: 9954 01:52:20 -627.579464 0.0000 BFGS: 9955 01:52:20 -627.579464 0.0000 BFGS: 9956 01:52:20 -627.579464 0.0000 BFGS: 9957 01:52:20 -627.579464 0.0000 BFGS: 9958 01:52:20 -627.579464 0.0000 BFGS: 9959 01:52:20 -627.579464 0.0000 BFGS: 9960 01:52:20 -627.579464 0.0000 BFGS: 9961 01:52:20 -627.579464 0.0000 BFGS: 9962 01:52:20 -627.579464 0.0000 BFGS: 9963 01:52:20 -627.579464 0.0000 BFGS: 9964 01:52:20 -627.579464 0.0000 BFGS: 9965 01:52:20 -627.579464 0.0000 BFGS: 9966 01:52:20 -627.579464 0.0000 BFGS: 9967 01:52:20 -627.579464 0.0000 BFGS: 9968 01:52:20 -627.579464 0.0000 BFGS: 9969 01:52:20 -627.579464 0.0000 BFGS: 9970 01:52:20 -627.579464 0.0000 BFGS: 9971 01:52:20 -627.579464 0.0000 BFGS: 9972 01:52:20 -627.579464 0.0000 BFGS: 9973 01:52:21 -627.579464 0.0000 BFGS: 9974 01:52:21 -627.579464 0.0000 BFGS: 9975 01:52:21 -627.579464 0.0000 BFGS: 9976 01:52:21 -627.579464 0.0000 BFGS: 9977 01:52:21 -627.579464 0.0000 BFGS: 9978 01:52:21 -627.579464 0.0000 BFGS: 9979 01:52:21 -627.579464 0.0000 BFGS: 9980 01:52:21 -627.579464 0.0000 BFGS: 9981 01:52:21 -627.579464 0.0000 BFGS: 9982 01:52:21 -627.579464 0.0000 BFGS: 9983 01:52:21 -627.579464 0.0000 BFGS: 9984 01:52:21 -627.579464 0.0000 BFGS: 9985 01:52:21 -627.579464 0.0000 BFGS: 9986 01:52:21 -627.579464 0.0000 BFGS: 9987 01:52:21 -627.579464 0.0000 BFGS: 9988 01:52:21 -627.579464 0.0000 BFGS: 9989 01:52:21 -627.579464 0.0000 BFGS: 9990 01:52:21 -627.579464 0.0000 BFGS: 9991 01:52:21 -627.579464 0.0000 BFGS: 9992 01:52:21 -627.579464 0.0000 BFGS: 9993 01:52:22 -627.579464 0.0000 BFGS: 9994 01:52:22 -627.579464 0.0000 BFGS: 9995 01:52:22 -627.579464 0.0000 BFGS: 9996 01:52:22 -627.579464 0.0000 BFGS: 9997 01:52:22 -627.579464 0.0000 BFGS: 9998 01:52:22 -627.579464 0.0000 BFGS: 9999 01:52:22 -627.579464 0.0000 BFGS: 10000 01:52:22 -627.579464 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.103567139889913e-05 eV/Angstrom Maximum stress component: 1.380677599480001e-07 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.67775610e-33 3.44902643e-01 2.02786242e-33] [5.00000000e-01 8.44902643e-01 1.00000000e+00] [0.00000000e+00 6.55097357e-01 0.00000000e+00] [5.00000000e-01 1.55097357e-01 1.00000000e+00] [4.50718435e-01 0.00000000e+00 8.51197158e-01] [5.49281565e-01 0.00000000e+00 1.48802842e-01] [9.50718435e-01 5.00000000e-01 8.51197158e-01] [4.92815647e-02 5.00000000e-01 1.48802842e-01] [6.76166789e-01 0.00000000e+00 5.48184788e-01] [3.23833211e-01 0.00000000e+00 4.51815212e-01] [1.76166789e-01 5.00000000e-01 5.48184788e-01] [8.23833211e-01 5.00000000e-01 4.51815212e-01] [2.26260987e-01 8.36681953e-34 1.63785947e-01] [7.73739013e-01 0.00000000e+00 8.36214053e-01] [7.26260987e-01 5.00000000e-01 1.63785947e-01] [2.73739013e-01 5.00000000e-01 8.36214053e-01] [5.58487272e-01 8.89907049e-01 6.57809445e-01] [4.41512728e-01 8.89907049e-01 3.42190555e-01] [5.84872716e-02 3.89907049e-01 6.57809445e-01] [9.41512728e-01 3.89907049e-01 3.42190555e-01] [4.41512728e-01 1.10092951e-01 3.42190555e-01] [5.58487272e-01 1.10092951e-01 6.57809445e-01] [9.41512728e-01 6.10092951e-01 3.42190555e-01] [5.84872716e-02 6.10092951e-01 6.57809445e-01] [4.21874889e-01 8.18382149e-01 7.51025778e-01] [5.78125111e-01 8.18382149e-01 2.48974222e-01] [9.21874889e-01 3.18382149e-01 7.51025778e-01] [7.81251111e-02 3.18382149e-01 2.48974222e-01] [5.78125111e-01 1.81617851e-01 2.48974222e-01] [4.21874889e-01 1.81617851e-01 7.51025778e-01] [7.81251111e-02 6.81617851e-01 2.48974222e-01] [9.21874889e-01 6.81617851e-01 7.51025778e-01] [6.79109090e-01 8.12219150e-01 4.49318065e-01] [3.20890910e-01 8.12219150e-01 5.50681935e-01] [1.79109090e-01 3.12219150e-01 4.49318065e-01] [8.20890910e-01 3.12219150e-01 5.50681935e-01] [3.20890910e-01 1.87780850e-01 5.50681935e-01] [6.79109090e-01 1.87780850e-01 4.49318065e-01] [8.20890910e-01 6.87780850e-01 5.50681935e-01] [1.79109090e-01 6.87780850e-01 4.49318065e-01] [2.85388973e-01 8.79997031e-01 8.88847780e-01] [7.14611027e-01 8.79997031e-01 1.11152220e-01] [7.85388973e-01 3.79997031e-01 8.88847780e-01] [2.14611027e-01 3.79997031e-01 1.11152220e-01] [7.14611027e-01 1.20002969e-01 1.11152220e-01] [2.85388973e-01 1.20002969e-01 8.88847780e-01] [2.14611027e-01 6.20002969e-01 1.11152220e-01] [7.85388973e-01 6.20002969e-01 8.88847780e-01] [6.76524413e-01 8.62286380e-01 7.96546835e-01] [3.23475587e-01 8.62286380e-01 2.03453165e-01] [1.76524413e-01 3.62286380e-01 7.96546835e-01] [8.23475587e-01 3.62286380e-01 2.03453165e-01] [3.23475587e-01 1.37713620e-01 2.03453165e-01] [6.76524413e-01 1.37713620e-01 7.96546835e-01] [8.23475587e-01 6.37713620e-01 2.03453165e-01] [1.76524413e-01 6.37713620e-01 7.96546835e-01] [6.88194306e-01 3.11157324e-01 1.70351881e-01] [3.11805694e-01 3.11157324e-01 8.29648119e-01] [1.88194306e-01 8.11157324e-01 1.70351881e-01] [8.11805694e-01 8.11157324e-01 8.29648119e-01] [3.11805694e-01 6.88842676e-01 8.29648119e-01] [6.88194306e-01 6.88842676e-01 1.70351881e-01] [8.11805694e-01 1.88842676e-01 8.29648119e-01] [1.88194306e-01 1.88842676e-01 1.70351881e-01] [4.82919878e-01 8.88439205e-01 8.13902775e-01] [5.17080122e-01 8.88439205e-01 1.86097225e-01] [9.82919878e-01 3.88439205e-01 8.13902775e-01] [1.70801217e-02 3.88439205e-01 1.86097225e-01] [5.17080122e-01 1.11560795e-01 1.86097225e-01] [4.82919878e-01 1.11560795e-01 8.13902775e-01] [1.70801217e-02 6.11560795e-01 1.86097225e-01] [9.82919878e-01 6.11560795e-01 8.13902775e-01] [6.48144690e-01 8.89436119e-01 6.14126016e-01] [3.51855310e-01 8.89436119e-01 3.85873984e-01] [1.48144690e-01 3.89436119e-01 6.14126016e-01] [8.51855310e-01 3.89436119e-01 3.85873984e-01] [3.51855310e-01 1.10563881e-01 3.85873984e-01] [6.48144690e-01 1.10563881e-01 6.14126016e-01] [8.51855310e-01 6.10563881e-01 3.85873984e-01] [1.48144690e-01 6.10563881e-01 6.14126016e-01] [2.55723241e-01 8.89261943e-01 1.07374660e-01] [7.44276759e-01 8.89261943e-01 8.92625340e-01] [7.55723241e-01 3.89261943e-01 1.07374660e-01] [2.44276759e-01 3.89261943e-01 8.92625340e-01] [7.44276759e-01 1.10738057e-01 8.92625340e-01] [2.55723241e-01 1.10738057e-01 1.07374660e-01] [2.44276759e-01 6.10738057e-01 8.92625340e-01] [7.55723241e-01 6.10738057e-01 1.07374660e-01] [3.34966464e-01 7.99544595e-01 7.55072136e-01] [6.65033536e-01 7.99544595e-01 2.44927864e-01] [8.34966464e-01 2.99544595e-01 7.55072136e-01] [1.65033536e-01 2.99544595e-01 2.44927864e-01] [6.65033536e-01 2.00455405e-01 2.44927864e-01] [3.34966464e-01 2.00455405e-01 7.55072136e-01] [1.65033536e-01 7.00455405e-01 2.44927864e-01] [8.34966464e-01 7.00455405e-01 7.55072136e-01]] cellpar = Cell([[18.366721544668405, -7.592486937912167e-18, 0.12127825163595628], [-9.088611157811097e-18, 13.40837087640738, -2.857456989657931e-18], [1.6030085411757944, -2.174996518832643e-18, 7.323536930946067]]) forces = [[ 3.99396753e-24 -5.89227517e-06 1.25570235e-24] [ 3.99396753e-24 -5.89227517e-06 1.25570235e-24] [-3.99396753e-24 5.89227517e-06 -1.25570235e-24] [-3.99396753e-24 5.89227517e-06 -1.25570235e-24] [ 7.40337191e-06 -1.80278700e-24 -6.03245622e-06] [-7.40337191e-06 1.80278700e-24 6.03245622e-06] [ 7.40337191e-06 -1.80278700e-24 -6.03245622e-06] [-7.40337191e-06 1.80278700e-24 6.03245622e-06] [-9.71664913e-06 3.15243926e-24 4.11496884e-06] [ 9.71664913e-06 -3.15243926e-24 -4.11496884e-06] [-9.71664913e-06 3.15243926e-24 4.11496884e-06] [ 9.71664913e-06 -3.15243926e-24 -4.11496884e-06] [ 4.44556523e-07 1.30097825e-24 -7.17660423e-06] [-4.44556523e-07 -1.30097825e-24 7.17660423e-06] [ 4.44556523e-07 1.30097825e-24 -7.17660423e-06] [-4.44556523e-07 -1.30097825e-24 7.17660423e-06] [ 5.18292866e-07 1.91574713e-06 -1.01985758e-05] [-5.18292866e-07 1.91574713e-06 1.01985758e-05] [ 5.18292866e-07 1.91574713e-06 -1.01985758e-05] [-5.18292866e-07 1.91574713e-06 1.01985758e-05] [-5.18292866e-07 -1.91574713e-06 1.01985758e-05] [ 5.18292866e-07 -1.91574713e-06 -1.01985758e-05] [-5.18292866e-07 -1.91574713e-06 1.01985758e-05] [ 5.18292866e-07 -1.91574713e-06 -1.01985758e-05] [ 4.77611984e-06 7.94638755e-07 -1.59716358e-06] [-4.77611984e-06 7.94638755e-07 1.59716358e-06] [ 4.77611984e-06 7.94638755e-07 -1.59716358e-06] [-4.77611984e-06 7.94638755e-07 1.59716358e-06] [-4.77611984e-06 -7.94638755e-07 1.59716358e-06] [ 4.77611984e-06 -7.94638755e-07 -1.59716358e-06] [-4.77611984e-06 -7.94638755e-07 1.59716358e-06] [ 4.77611984e-06 -7.94638755e-07 -1.59716358e-06] [-8.78808797e-06 1.20649167e-05 4.67354169e-06] [ 8.78808797e-06 1.20649167e-05 -4.67354169e-06] [-8.78808797e-06 1.20649167e-05 4.67354169e-06] [ 8.78808797e-06 1.20649167e-05 -4.67354169e-06] [ 8.78808797e-06 -1.20649167e-05 -4.67354169e-06] [-8.78808797e-06 -1.20649167e-05 4.67354169e-06] [ 8.78808797e-06 -1.20649167e-05 -4.67354169e-06] [-8.78808797e-06 -1.20649167e-05 4.67354169e-06] [-4.88419892e-06 7.87616899e-06 -5.05217338e-06] [ 4.88419892e-06 7.87616899e-06 5.05217338e-06] [-4.88419892e-06 7.87616899e-06 -5.05217338e-06] [ 4.88419892e-06 7.87616899e-06 5.05217338e-06] [ 4.88419892e-06 -7.87616899e-06 5.05217338e-06] [-4.88419892e-06 -7.87616899e-06 -5.05217338e-06] [ 4.88419892e-06 -7.87616899e-06 5.05217338e-06] [-4.88419892e-06 -7.87616899e-06 -5.05217338e-06] [-9.37642085e-06 3.45377988e-06 -8.29774144e-06] [ 9.37642085e-06 3.45377988e-06 8.29774144e-06] [-9.37642085e-06 3.45377988e-06 -8.29774144e-06] [ 9.37642085e-06 3.45377988e-06 8.29774144e-06] [ 9.37642085e-06 -3.45377988e-06 8.29774144e-06] [-9.37642085e-06 -3.45377988e-06 -8.29774144e-06] [ 9.37642085e-06 -3.45377988e-06 8.29774144e-06] [-9.37642085e-06 -3.45377988e-06 -8.29774144e-06] [-6.82332669e-06 -4.74760084e-06 -1.17761605e-06] [ 6.82332669e-06 -4.74760084e-06 1.17761605e-06] [-6.82332669e-06 -4.74760084e-06 -1.17761605e-06] [ 6.82332669e-06 -4.74760084e-06 1.17761605e-06] [ 6.82332669e-06 4.74760084e-06 1.17761605e-06] [-6.82332669e-06 4.74760084e-06 -1.17761605e-06] [ 6.82332669e-06 4.74760084e-06 1.17761605e-06] [-6.82332669e-06 4.74760084e-06 -1.17761605e-06] [-2.44820067e-05 1.18048681e-05 9.31968603e-06] [ 2.44820067e-05 1.18048681e-05 -9.31968603e-06] [-2.44820067e-05 1.18048681e-05 9.31968603e-06] [ 2.44820067e-05 1.18048681e-05 -9.31968603e-06] [ 2.44820067e-05 -1.18048681e-05 -9.31968603e-06] [-2.44820067e-05 -1.18048681e-05 9.31968603e-06] [ 2.44820067e-05 -1.18048681e-05 -9.31968603e-06] [-2.44820067e-05 -1.18048681e-05 9.31968603e-06] [ 3.10356714e-05 -8.64694569e-06 -9.10805141e-06] [-3.10356714e-05 -8.64694569e-06 9.10805141e-06] [ 3.10356714e-05 -8.64694569e-06 -9.10805141e-06] [-3.10356714e-05 -8.64694569e-06 9.10805141e-06] [-3.10356714e-05 8.64694569e-06 9.10805141e-06] [ 3.10356714e-05 8.64694569e-06 -9.10805141e-06] [-3.10356714e-05 8.64694569e-06 9.10805141e-06] [ 3.10356714e-05 8.64694569e-06 -9.10805141e-06] [ 4.00222153e-06 -1.49514628e-06 1.88177152e-05] [-4.00222153e-06 -1.49514628e-06 -1.88177152e-05] [ 4.00222153e-06 -1.49514628e-06 1.88177152e-05] [-4.00222153e-06 -1.49514628e-06 -1.88177152e-05] [-4.00222153e-06 1.49514628e-06 -1.88177152e-05] [ 4.00222153e-06 1.49514628e-06 1.88177152e-05] [-4.00222153e-06 1.49514628e-06 -1.88177152e-05] [ 4.00222153e-06 1.49514628e-06 1.88177152e-05] [-1.31856613e-06 -9.42512717e-06 -1.71936075e-05] [ 1.31856613e-06 -9.42512717e-06 1.71936075e-05] [-1.31856613e-06 -9.42512717e-06 -1.71936075e-05] [ 1.31856613e-06 -9.42512717e-06 1.71936075e-05] [ 1.31856613e-06 9.42512717e-06 1.71936075e-05] [-1.31856613e-06 9.42512717e-06 -1.71936075e-05] [ 1.31856613e-06 9.42512717e-06 1.71936075e-05] [-1.31856613e-06 9.42512717e-06 -1.71936075e-05]] stress = [-1.36219584e-07 7.59692821e-08 -3.33014238e-08 9.60497698e-26 1.38067760e-07 -1.17458977e-25] energy per atom = -6.441279462840481 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0