element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR72_148_8f_4f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.794229', '1.434787', '0.85893138', '0.22979394', '0.11991875', '0.75467824', '0.29022042', '0.40040932', '0.73596048', '0.94768126', '0.89719171', '0.75960952', '0.041023857', '0.33359589', '0.84471815', '0.51843482', '0.43865797', '0.70571111', '0.44872596', '0.061254388', '0.98092357', '0.34918425', '0.28372019', '0.61326156', '0.24118526', '0.21965969', '0.99737508', '0.23783748', '0.17967101', '0.67143124', '0.18054872', '0.35784479', '0.88150258', '0.36337612', '0.41793163', '0.71060037', '0.28965427', '0.090649953'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.45605002 0.28296261 0.40288136] [0.27290891 0.08136001 0.48176933] [0.87568266 0.96308611 0.86027782] [0.3815331 0.04448053 0.37807642] [0.2441145 0.16194568 0.60060365] [0.30048062 0.3439761 0.40523049] [0.4429809 0.25422248 0.53794267] [0.25522606 0.13837581 0.3580355 ] [0.52574722 0.29195685 0.47162786] [0.26815632 0.04543013 0.40327492] [0.32723247 0.13633848 0.55427011] [0.34696551 0.27298491 0.36363486]] spacegroup = 148 cell = [[13.7942, 0, 0], [-6.8971, 11.946127624883, 0], [0, 0, 19.7918]] ========================================= Step Time Energy fmax BFGS: 0 23:24:48 -4143.847666 3.250441 BFGS: 1 23:24:50 -4154.006082 1.603798 BFGS: 2 23:24:51 -4158.309441 0.805828 BFGS: 3 23:24:53 -4158.706557 0.398531 BFGS: 4 23:24:56 -4158.946343 0.311244 BFGS: 5 23:25:00 -4159.049120 0.219053 BFGS: 6 23:25:03 -4159.126016 0.129168 BFGS: 7 23:25:07 -4159.153146 0.118104 BFGS: 8 23:25:09 -4159.178707 0.105176 BFGS: 9 23:25:11 -4159.194637 0.097168 BFGS: 10 23:25:14 -4159.210410 0.101337 BFGS: 11 23:25:16 -4159.224945 0.103177 BFGS: 12 23:25:18 -4159.238374 0.104056 BFGS: 13 23:25:20 -4159.249900 0.104953 BFGS: 14 23:25:22 -4159.255151 0.106656 BFGS: 15 23:25:26 -4159.267652 0.108724 BFGS: 16 23:25:28 -4159.277867 0.109941 BFGS: 17 23:25:31 -4159.286482 0.109391 BFGS: 18 23:25:35 -4159.291001 0.106870 BFGS: 19 23:25:39 -4159.295188 0.102908 BFGS: 20 23:25:42 -4159.299025 0.098033 BFGS: 21 23:25:46 -4159.303541 0.092681 BFGS: 22 23:25:49 -4159.307468 0.086643 BFGS: 23 23:25:52 -4159.316550 0.080106 BFGS: 24 23:25:55 -4159.324512 0.073644 BFGS: 25 23:25:58 -4159.343219 0.068379 BFGS: 26 23:26:02 -4159.354289 0.064572 BFGS: 27 23:26:05 -4159.367879 0.066717 BFGS: 28 23:26:08 -4159.377567 0.066685 BFGS: 29 23:26:11 -4159.389274 0.059243 BFGS: 30 23:26:15 -4159.396340 0.061652 BFGS: 31 23:26:18 -4159.402905 0.051904 BFGS: 32 23:26:20 -4159.407102 0.053344 BFGS: 33 23:26:21 -4159.410528 0.054834 BFGS: 34 23:26:22 -4159.416286 0.055383 BFGS: 35 23:26:24 -4159.413377 0.054330 BFGS: 36 23:26:26 -4159.416268 0.051694 BFGS: 37 23:26:28 -4159.418768 0.048413 BFGS: 38 23:26:29 -4159.420262 0.046212 BFGS: 39 23:26:31 -4159.421038 0.045728 BFGS: 40 23:26:33 -4159.418357 0.046104 BFGS: 41 23:26:35 -4159.418812 0.046944 BFGS: 42 23:26:37 -4159.419171 0.048056 BFGS: 43 23:26:40 -4159.419795 0.049202 BFGS: 44 23:26:43 -4159.424228 0.050170 BFGS: 45 23:26:47 -4159.425170 0.050868 BFGS: 46 23:26:50 -4159.429144 0.051191 BFGS: 47 23:26:55 -4159.430431 0.050826 BFGS: 48 23:26:58 -4159.431555 0.049654 BFGS: 49 23:27:00 -4159.432467 0.047689 BFGS: 50 23:27:05 -4159.433362 0.045530 BFGS: 51 23:27:08 -4159.433892 0.043636 BFGS: 52 23:27:12 -4159.434266 0.042041 BFGS: 53 23:27:17 -4159.434585 0.040372 BFGS: 54 23:27:20 -4159.435188 0.038315 BFGS: 55 23:27:22 -4159.439451 0.035687 BFGS: 56 23:27:23 -4159.441035 0.033393 BFGS: 57 23:27:25 -4159.442793 0.032721 BFGS: 58 23:27:29 -4159.444545 0.033149 BFGS: 59 23:27:31 -4159.452762 0.033215 BFGS: 60 23:27:34 -4159.454668 0.034501 BFGS: 61 23:27:37 -4159.459050 0.035051 BFGS: 62 23:27:40 -4159.463999 0.035158 BFGS: 63 23:27:43 -4159.465811 0.034934 BFGS: 64 23:27:47 -4159.467471 0.034462 BFGS: 65 23:27:51 -4159.469025 0.033847 BFGS: 66 23:27:54 -4159.473326 0.033539 BFGS: 67 23:27:57 -4159.477486 0.033849 BFGS: 68 23:27:59 -4159.475730 0.034016 BFGS: 69 23:28:01 -4159.479887 0.034102 BFGS: 70 23:28:04 -4159.481227 0.034111 BFGS: 71 23:28:09 -4159.482773 0.034052 BFGS: 72 23:28:12 -4159.481216 0.033958 BFGS: 73 23:28:15 -4159.485667 0.033775 BFGS: 74 23:28:18 -4159.487079 0.033571 BFGS: 75 23:28:22 -4159.488719 0.033317 BFGS: 76 23:28:23 -4159.492774 0.033032 BFGS: 77 23:28:26 -4159.495973 0.034832 BFGS: 78 23:28:28 -4159.500254 0.036675 BFGS: 79 23:28:30 -4159.504457 0.038377 BFGS: 80 23:28:32 -4159.506015 0.039966 BFGS: 81 23:28:34 -4159.507551 0.041397 BFGS: 82 23:28:38 -4159.509142 0.042705 BFGS: 83 23:28:42 -4159.509445 0.043893 BFGS: 84 23:28:44 -4159.511148 0.044954 BFGS: 85 23:28:47 -4159.512846 0.045927 BFGS: 86 23:28:50 -4159.514375 0.046797 BFGS: 87 23:28:54 -4159.515970 0.047573 BFGS: 88 23:28:57 -4159.520018 0.048256 BFGS: 89 23:29:00 -4159.521691 0.048837 BFGS: 90 23:29:05 -4159.526438 0.049353 BFGS: 91 23:29:09 -4159.527763 0.049781 BFGS: 92 23:29:13 -4159.535470 0.050169 BFGS: 93 23:29:16 -4159.540199 0.050540 BFGS: 94 23:29:18 -4159.541768 0.050773 BFGS: 95 23:29:21 -4159.543478 0.050977 BFGS: 96 23:29:24 -4159.545101 0.051143 BFGS: 97 23:29:26 -4159.546746 0.051266 BFGS: 98 23:29:29 -4159.548222 0.051344 BFGS: 99 23:29:31 -4159.552351 0.051376 BFGS: 100 23:29:33 -4159.557290 0.051367 BFGS: 101 23:29:35 -4159.559034 0.051306 BFGS: 102 23:29:37 -4159.560460 0.051225 BFGS: 103 23:29:38 -4159.562118 0.051122 BFGS: 104 23:29:40 -4159.563815 0.051066 BFGS: 105 23:29:42 -4159.565502 0.050824 BFGS: 106 23:29:43 -4159.567519 0.050677 BFGS: 107 23:29:46 -4159.569228 0.050491 BFGS: 108 23:29:50 -4159.576357 0.050283 BFGS: 109 23:29:52 -4159.577952 0.049940 BFGS: 110 23:29:57 -4159.579657 0.049720 BFGS: 111 23:30:00 -4159.581305 0.049473 BFGS: 112 23:30:02 -4159.582840 0.049211 BFGS: 113 23:30:05 -4159.584571 0.048937 BFGS: 114 23:30:08 -4159.586812 0.048647 BFGS: 115 23:30:10 -4159.588530 0.048315 BFGS: 116 23:30:13 -4159.592831 0.048014 BFGS: 117 23:30:16 -4159.594462 0.048162 BFGS: 118 23:30:19 -4159.599319 0.048459 BFGS: 119 23:30:21 -4159.601077 0.048711 BFGS: 120 23:30:22 -4159.600060 0.048918 BFGS: 121 23:30:25 -4159.604861 0.049208 BFGS: 122 23:30:27 -4159.612263 0.049490 BFGS: 123 23:30:30 -4159.613779 0.049697 BFGS: 124 23:30:32 -4159.612987 0.049881 BFGS: 125 23:30:36 -4159.614434 0.050107 BFGS: 126 23:30:40 -4159.618507 0.050347 BFGS: 127 23:30:42 -4159.622790 0.050550 BFGS: 128 23:30:43 -4159.624421 0.050725 BFGS: 129 23:30:45 -4159.631801 0.051030 BFGS: 130 23:30:48 -4159.633253 0.051191 BFGS: 131 23:30:51 -4159.634785 0.051341 BFGS: 132 23:30:54 -4159.639629 0.051567 BFGS: 133 23:30:56 -4159.641329 0.051735 BFGS: 134 23:30:59 -4159.642807 0.051874 BFGS: 135 23:31:01 -4159.647002 0.052026 BFGS: 136 23:31:03 -4159.648831 0.052197 BFGS: 137 23:31:06 -4159.650349 0.052318 BFGS: 138 23:31:09 -4159.651974 0.052443 BFGS: 139 23:31:12 -4159.658900 0.052634 BFGS: 140 23:31:16 -4159.663367 0.052840 BFGS: 141 23:31:18 -4159.664892 0.052940 BFGS: 142 23:31:22 -4159.669101 0.053095 BFGS: 143 23:31:25 -4159.670510 0.053215 BFGS: 144 23:31:28 -4159.672053 0.053312 BFGS: 145 23:31:30 -4159.673245 0.053772 BFGS: 146 23:31:32 -4159.674861 0.054442 BFGS: 147 23:31:34 -4159.676533 0.055135 BFGS: 148 23:31:35 -4159.678350 0.055823 BFGS: 149 23:31:37 -4159.679903 0.056511 BFGS: 150 23:31:38 -4159.683878 0.057186 BFGS: 151 23:31:40 -4159.682427 0.057889 BFGS: 152 23:31:42 -4159.684137 0.058562 BFGS: 153 23:31:44 -4159.685739 0.059249 BFGS: 154 23:31:46 -4159.687521 0.059932 BFGS: 155 23:31:48 -4159.689180 0.060615 BFGS: 156 23:31:50 -4159.694053 0.061259 BFGS: 157 23:31:52 -4159.695687 0.061926 BFGS: 158 23:31:54 -4159.697360 0.062611 BFGS: 159 23:31:56 -4159.704487 0.063265 BFGS: 160 23:31:57 -4159.706079 0.063908 BFGS: 161 23:31:59 -4159.707743 0.064583 BFGS: 162 23:32:00 -4159.709477 0.065256 BFGS: 163 23:32:02 -4159.713443 0.065936 BFGS: 164 23:32:03 -4159.718054 0.066601 BFGS: 165 23:32:05 -4159.719581 0.067246 BFGS: 166 23:32:06 -4159.718060 0.067969 BFGS: 167 23:32:08 -4159.719576 0.068642 BFGS: 168 23:32:10 -4159.721295 0.069317 BFGS: 169 23:32:12 -4159.722382 0.069997 BFGS: 170 23:32:14 -4159.724089 0.070632 BFGS: 171 23:32:16 -4159.726205 0.071292 BFGS: 172 23:32:18 -4159.730593 0.071927 BFGS: 173 23:32:21 -4159.732838 0.072613 BFGS: 174 23:32:23 -4159.736955 0.073215 BFGS: 175 23:32:25 -4159.738830 0.073847 BFGS: 176 23:32:28 -4159.740370 0.074507 BFGS: 177 23:32:32 -4159.744587 0.075149 BFGS: 178 23:32:36 -4159.746260 0.075790 BFGS: 179 23:32:41 -4159.747991 0.076441 BFGS: 180 23:32:44 -4159.749609 0.077090 BFGS: 181 23:32:48 -4159.748010 0.077783 BFGS: 182 23:32:52 -4159.749834 0.078428 BFGS: 183 23:32:55 -4159.751384 0.079089 BFGS: 184 23:32:59 -4159.753202 0.079740 BFGS: 185 23:33:03 -4159.751863 0.080429 BFGS: 186 23:33:06 -4159.753320 0.081085 BFGS: 187 23:33:09 -4159.758151 0.081743 BFGS: 188 23:33:13 -4159.765408 0.082342 BFGS: 189 23:33:15 -4159.767010 0.082969 BFGS: 190 23:33:20 -4159.771823 0.083599 BFGS: 191 23:33:25 -4159.773619 0.084227 BFGS: 192 23:33:29 -4159.774986 0.084861 BFGS: 193 23:33:35 -4159.779166 0.085485 BFGS: 194 23:33:41 -4159.780753 0.086119 BFGS: 195 23:33:45 -4159.782243 0.086762 BFGS: 196 23:33:50 -4159.784083 0.087398 BFGS: 197 23:33:55 -4159.785829 0.088031 BFGS: 198 23:34:02 -4159.787474 0.088664 BFGS: 199 23:34:03 -4159.789135 0.089298 BFGS: 200 23:34:06 -4159.796431 0.089893 BFGS: 201 23:34:09 -4159.798140 0.090447 BFGS: 202 23:34:12 -4159.799976 0.091132 BFGS: 203 23:34:14 -4159.807864 0.091692 BFGS: 204 23:34:17 -4159.809608 0.092285 BFGS: 205 23:34:19 -4159.811325 0.092918 BFGS: 206 23:34:22 -4159.812963 0.093534 BFGS: 207 23:34:25 -4159.814725 0.094160 BFGS: 208 23:34:29 -4159.819441 0.094756 BFGS: 209 23:34:33 -4159.826714 0.095312 BFGS: 210 23:34:36 -4159.831806 0.095877 BFGS: 211 23:34:39 -4159.836547 0.096480 BFGS: 212 23:34:43 -4159.838263 0.097082 BFGS: 213 23:34:46 -4159.842840 0.097681 BFGS: 214 23:34:51 -4159.847071 0.098245 BFGS: 215 23:34:55 -4159.848569 0.098867 BFGS: 216 23:35:00 -4159.850407 0.099470 BFGS: 217 23:35:03 -4159.858321 0.100044 BFGS: 218 23:35:05 -4159.865630 0.100567 BFGS: 219 23:35:08 -4159.870433 0.101153 BFGS: 220 23:35:13 -4159.874582 0.101717 BFGS: 221 23:35:17 -4159.879374 0.102295 BFGS: 222 23:35:20 -4159.886632 0.102852 BFGS: 223 23:35:22 -4159.891654 0.103406 BFGS: 224 23:35:26 -4159.896511 0.103951 BFGS: 225 23:35:29 -4159.900855 0.104523 BFGS: 226 23:35:32 -4159.905583 0.105098 BFGS: 227 23:35:35 -4159.906972 0.105709 BFGS: 228 23:35:38 -4159.911193 0.106302 BFGS: 229 23:35:41 -4159.912951 0.106871 BFGS: 230 23:35:45 -4159.917813 0.107450 BFGS: 231 23:35:49 -4159.919401 0.108026 BFGS: 232 23:35:52 -4159.924353 0.108590 BFGS: 233 23:35:54 -4159.934264 0.109120 BFGS: 234 23:35:57 -4159.936036 0.109679 BFGS: 235 23:36:00 -4159.937777 0.110271 BFGS: 236 23:36:03 -4159.942292 0.110831 BFGS: 237 23:36:06 -4159.952606 0.111362 BFGS: 238 23:36:07 -4159.957514 0.111940 BFGS: 239 23:36:09 -4159.959402 0.112516 BFGS: 240 23:36:11 -4159.961096 0.113115 BFGS: 241 23:36:13 -4159.962847 0.113701 BFGS: 242 23:36:15 -4159.964742 0.114289 BFGS: 243 23:36:18 -4159.966686 0.114875 BFGS: 244 23:36:20 -4159.968546 0.115460 BFGS: 245 23:36:24 -4159.972921 0.116040 BFGS: 246 23:36:26 -4159.978018 0.116596 BFGS: 247 23:36:30 -4159.979710 0.117166 BFGS: 248 23:36:34 -4159.981485 0.117742 BFGS: 249 23:36:38 -4159.985745 0.118310 BFGS: 250 23:36:41 -4159.987492 0.118915 BFGS: 251 23:36:43 -4159.989306 0.119471 BFGS: 252 23:36:46 -4159.990983 0.120052 BFGS: 253 23:36:49 -4159.995502 0.120609 BFGS: 254 23:36:51 -4159.997350 0.121173 BFGS: 255 23:36:53 -4159.999071 0.121742 BFGS: 256 23:36:56 -4160.000929 0.122315 BFGS: 257 23:37:00 -4160.005295 0.122869 BFGS: 258 23:37:03 -4160.009721 0.123402 BFGS: 259 23:37:05 -4160.011509 0.123957 BFGS: 260 23:37:08 -4160.013579 0.124536 BFGS: 261 23:37:11 -4160.015463 0.125101 BFGS: 262 23:37:13 -4160.017257 0.125675 BFGS: 263 23:37:16 -4160.019059 0.126244 BFGS: 264 23:37:18 -4160.020315 0.126828 BFGS: 265 23:37:22 -4160.022297 0.127361 BFGS: 266 23:37:25 -4160.024327 0.127941 BFGS: 267 23:37:30 -4160.028636 0.128471 BFGS: 268 23:37:35 -4160.030445 0.128995 BFGS: 269 23:37:39 -4160.041038 0.129534 BFGS: 270 23:37:43 -4160.042882 0.130053 BFGS: 271 23:37:46 -4160.044711 0.130649 BFGS: 272 23:37:49 -4160.046477 0.131196 BFGS: 273 23:37:53 -4160.050855 0.131743 BFGS: 274 23:37:57 -4160.052618 0.132277 BFGS: 275 23:37:59 -4160.054529 0.132851 BFGS: 276 23:38:01 -4160.055877 0.133431 BFGS: 277 23:38:02 -4160.060204 0.133922 BFGS: 278 23:38:04 -4160.061990 0.134477 BFGS: 279 23:38:05 -4160.066531 0.135007 BFGS: 280 23:38:07 -4160.070860 0.135539 BFGS: 281 23:38:08 -4160.075861 0.136042 BFGS: 282 23:38:10 -4160.077864 0.136562 BFGS: 283 23:38:11 -4160.079981 0.137115 BFGS: 284 23:38:12 -4160.081842 0.137662 BFGS: 285 23:38:14 -4160.086952 0.138175 BFGS: 286 23:38:15 -4160.091278 0.138689 BFGS: 287 23:38:16 -4160.096336 0.139182 BFGS: 288 23:38:17 -4160.097960 0.139736 BFGS: 289 23:38:19 -4160.099427 0.140294 BFGS: 290 23:38:20 -4160.103536 0.140866 BFGS: 291 23:38:21 -4160.105391 0.141429 BFGS: 292 23:38:22 -4160.107344 0.141967 BFGS: 293 23:38:24 -4160.114895 0.142495 BFGS: 294 23:38:25 -4160.116793 0.143000 BFGS: 295 23:38:26 -4160.121201 0.143508 BFGS: 296 23:38:28 -4160.128601 0.143995 BFGS: 297 23:38:29 -4160.130564 0.144525 BFGS: 298 23:38:31 -4160.132529 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00:44:19 -4161.509601 0.000001 BFGS: 1955 00:44:23 -4161.509588 0.000001 BFGS: 1956 00:44:26 -4161.509605 0.000001 BFGS: 1957 00:44:28 -4161.509590 0.000001 BFGS: 1958 00:44:30 -4161.509616 0.000001 BFGS: 1959 00:44:31 -4161.509597 0.000001 BFGS: 1960 00:44:32 -4161.509598 0.000001 BFGS: 1961 00:44:34 -4161.509589 0.000001 BFGS: 1962 00:44:36 -4161.509620 0.000001 BFGS: 1963 00:44:37 -4161.509599 0.000001 BFGS: 1964 00:44:38 -4161.509598 0.000001 BFGS: 1965 00:44:40 -4161.509597 0.000001 BFGS: 1966 00:44:42 -4161.509598 0.000001 BFGS: 1967 00:44:44 -4161.509605 0.000001 BFGS: 1968 00:44:47 -4161.509596 0.000001 BFGS: 1969 00:44:50 -4161.509611 0.000001 BFGS: 1970 00:44:53 -4161.509593 0.000001 BFGS: 1971 00:44:56 -4161.509599 0.000001 BFGS: 1972 00:44:59 -4161.509604 0.000001 BFGS: 1973 00:45:02 -4161.509602 0.000001 BFGS: 1974 00:45:05 -4161.509590 0.000001 BFGS: 1975 00:45:07 -4161.509631 0.000001 BFGS: 1976 00:45:10 -4161.509605 0.000001 BFGS: 1977 00:45:14 -4161.509605 0.000001 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02:28:01 -4161.509619 0.000001 BFGS: 9935 02:28:01 -4161.509635 0.000001 BFGS: 9936 02:28:01 -4161.509624 0.000001 BFGS: 9937 02:28:01 -4161.509653 0.000001 BFGS: 9938 02:28:01 -4161.509628 0.000001 BFGS: 9939 02:28:01 -4161.509617 0.000001 BFGS: 9940 02:28:01 -4161.509627 0.000001 BFGS: 9941 02:28:01 -4161.509640 0.000001 BFGS: 9942 02:28:01 -4161.509619 0.000001 BFGS: 9943 02:28:01 -4161.509643 0.000001 BFGS: 9944 02:28:02 -4161.509606 0.000001 BFGS: 9945 02:28:02 -4161.509638 0.000001 BFGS: 9946 02:28:02 -4161.509623 0.000001 BFGS: 9947 02:28:02 -4161.509640 0.000001 BFGS: 9948 02:28:02 -4161.509625 0.000001 BFGS: 9949 02:28:02 -4161.509631 0.000001 BFGS: 9950 02:28:02 -4161.509616 0.000001 BFGS: 9951 02:28:02 -4161.509653 0.000001 BFGS: 9952 02:28:02 -4161.509629 0.000001 BFGS: 9953 02:28:02 -4161.509631 0.000001 BFGS: 9954 02:28:02 -4161.509625 0.000001 BFGS: 9955 02:28:02 -4161.509641 0.000001 BFGS: 9956 02:28:02 -4161.509604 0.000001 BFGS: 9957 02:28:03 -4161.509636 0.000001 BFGS: 9958 02:28:03 -4161.509628 0.000001 BFGS: 9959 02:28:03 -4161.509639 0.000001 BFGS: 9960 02:28:03 -4161.509621 0.000001 BFGS: 9961 02:28:03 -4161.509635 0.000001 BFGS: 9962 02:28:03 -4161.509623 0.000001 BFGS: 9963 02:28:03 -4161.509619 0.000001 BFGS: 9964 02:28:03 -4161.509631 0.000001 BFGS: 9965 02:28:03 -4161.509637 0.000001 BFGS: 9966 02:28:03 -4161.509621 0.000001 BFGS: 9967 02:28:03 -4161.509637 0.000001 BFGS: 9968 02:28:03 -4161.509622 0.000001 BFGS: 9969 02:28:04 -4161.509628 0.000001 BFGS: 9970 02:28:04 -4161.509622 0.000001 BFGS: 9971 02:28:04 -4161.509641 0.000001 BFGS: 9972 02:28:04 -4161.509623 0.000001 BFGS: 9973 02:28:04 -4161.509637 0.000001 BFGS: 9974 02:28:04 -4161.509620 0.000001 BFGS: 9975 02:28:04 -4161.509634 0.000001 BFGS: 9976 02:28:04 -4161.509637 0.000001 BFGS: 9977 02:28:04 -4161.509620 0.000001 BFGS: 9978 02:28:05 -4161.509633 0.000001 BFGS: 9979 02:28:05 -4161.509637 0.000001 BFGS: 9980 02:28:05 -4161.509622 0.000001 BFGS: 9981 02:28:05 -4161.509643 0.000001 BFGS: 9982 02:28:05 -4161.509624 0.000001 BFGS: 9983 02:28:05 -4161.509624 0.000001 BFGS: 9984 02:28:05 -4161.509631 0.000001 BFGS: 9985 02:28:05 -4161.509623 0.000001 BFGS: 9986 02:28:05 -4161.509625 0.000001 BFGS: 9987 02:28:05 -4161.509637 0.000001 BFGS: 9988 02:28:05 -4161.509623 0.000001 BFGS: 9989 02:28:06 -4161.509633 0.000001 BFGS: 9990 02:28:06 -4161.509633 0.000001 BFGS: 9991 02:28:06 -4161.509625 0.000001 BFGS: 9992 02:28:06 -4161.509642 0.000001 BFGS: 9993 02:28:06 -4161.509641 0.000001 BFGS: 9994 02:28:06 -4161.509621 0.000001 BFGS: 9995 02:28:06 -4161.509626 0.000001 BFGS: 9996 02:28:06 -4161.509624 0.000001 BFGS: 9997 02:28:06 -4161.509637 0.000001 BFGS: 9998 02:28:06 -4161.509611 0.000001 BFGS: 9999 02:28:07 -4161.509645 0.000001 BFGS: 10000 02:28:07 -4161.509619 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.627881521316924e-07 eV/Angstrom Maximum stress component: 1.8611314131860863e-08 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', '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', '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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.56429895e-01 2.71275823e-01 3.92324602e-01] [7.28724177e-01 1.85154072e-01 3.92324602e-01] [8.14845928e-01 5.43570105e-01 3.92324602e-01] [1.23096562e-01 6.04609157e-01 7.25657935e-01] [3.95390843e-01 5.18487405e-01 7.25657935e-01] [4.81512595e-01 8.76903438e-01 7.25657935e-01] [7.89763228e-01 9.37942490e-01 5.89912684e-02] [6.20575100e-02 8.51820738e-01 5.89912684e-02] [1.48179262e-01 2.10236772e-01 5.89912684e-02] [5.43570105e-01 7.28724177e-01 6.07675398e-01] [2.71275823e-01 8.14845928e-01 6.07675398e-01] [1.85154072e-01 4.56429895e-01 6.07675398e-01] [2.10236772e-01 6.20575100e-02 9.41008732e-01] [9.37942490e-01 1.48179262e-01 9.41008732e-01] [8.51820738e-01 7.89763228e-01 9.41008732e-01] [8.76903438e-01 3.95390843e-01 2.74342065e-01] [6.04609157e-01 4.81512595e-01 2.74342065e-01] [5.18487405e-01 1.23096562e-01 2.74342065e-01] [2.50544035e-01 8.07257248e-02 4.79478298e-01] [9.19274275e-01 1.69818311e-01 4.79478298e-01] [8.30181689e-01 7.49455965e-01 4.79478298e-01] [9.17210702e-01 4.14059058e-01 8.12811632e-01] [5.85940942e-01 5.03151644e-01 8.12811632e-01] [4.96848356e-01 8.27892979e-02 8.12811632e-01] [5.83877369e-01 7.47392391e-01 1.46144965e-01] [2.52607609e-01 8.36484977e-01 1.46144965e-01] [1.63515023e-01 4.16122631e-01 1.46144965e-01] [7.49455965e-01 9.19274275e-01 5.20521702e-01] [8.07257248e-02 8.30181689e-01 5.20521702e-01] [1.69818311e-01 2.50544035e-01 5.20521702e-01] [4.16122631e-01 2.52607609e-01 8.53855035e-01] [7.47392391e-01 1.63515023e-01 8.53855035e-01] [8.36484977e-01 5.83877369e-01 8.53855035e-01] [8.27892979e-02 5.85940942e-01 1.87188368e-01] [4.14059058e-01 4.96848356e-01 1.87188368e-01] [5.03151644e-01 9.17210702e-01 1.87188368e-01] [8.84080943e-01 9.54738067e-01 8.60404585e-01] [4.52619331e-02 9.29342876e-01 8.60404585e-01] [7.06571236e-02 1.15919057e-01 8.60404585e-01] [5.50747610e-01 2.88071400e-01 1.93737918e-01] [7.11928600e-01 2.62676210e-01 1.93737918e-01] [7.37323790e-01 4.49252390e-01 1.93737918e-01] [2.17414277e-01 6.21404734e-01 5.27071252e-01] [3.78595266e-01 5.96009543e-01 5.27071252e-01] [4.03990457e-01 7.82585723e-01 5.27071252e-01] [1.15919057e-01 4.52619331e-02 1.39595415e-01] [9.54738067e-01 7.06571236e-02 1.39595415e-01] [9.29342876e-01 8.84080943e-01 1.39595415e-01] [7.82585723e-01 3.78595266e-01 4.72928748e-01] [6.21404734e-01 4.03990457e-01 4.72928748e-01] [5.96009543e-01 2.17414277e-01 4.72928748e-01] [4.49252390e-01 7.11928600e-01 8.06262082e-01] [2.88071400e-01 7.37323790e-01 8.06262082e-01] [2.62676210e-01 5.50747610e-01 8.06262082e-01] [3.71937055e-01 3.90689080e-02 3.93519589e-01] [9.60931092e-01 3.32868147e-01 3.93519589e-01] [6.67131853e-01 6.28062945e-01 3.93519589e-01] [3.86037215e-02 3.72402241e-01 7.26852922e-01] [6.27597759e-01 6.66201480e-01 7.26852922e-01] [3.33798520e-01 9.61396279e-01 7.26852922e-01] [7.05270388e-01 7.05735575e-01 6.01862555e-02] [2.94264425e-01 9.99534813e-01 6.01862555e-02] [4.65186516e-04 2.94729612e-01 6.01862555e-02] [6.28062945e-01 9.60931092e-01 6.06480411e-01] [3.90689080e-02 6.67131853e-01 6.06480411e-01] [3.32868147e-01 3.71937055e-01 6.06480411e-01] [2.94729612e-01 2.94264425e-01 9.39813744e-01] [7.05735575e-01 4.65186516e-04 9.39813744e-01] [9.99534813e-01 7.05270388e-01 9.39813744e-01] [9.61396279e-01 6.27597759e-01 2.73147078e-01] [3.72402241e-01 3.33798520e-01 2.73147078e-01] [6.66201480e-01 3.86037215e-02 2.73147078e-01] [2.48094552e-01 1.61968216e-01 6.12831371e-01] [8.38031784e-01 8.61263361e-02 6.12831371e-01] [9.13873664e-01 7.51905448e-01 6.12831371e-01] [9.14761219e-01 4.95301549e-01 9.46164704e-01] [5.04698451e-01 4.19459669e-01 9.46164704e-01] [5.80540331e-01 8.52387813e-02 9.46164704e-01] [5.81427885e-01 8.28634883e-01 2.79498037e-01] [1.71365117e-01 7.52793003e-01 2.79498037e-01] [2.47206997e-01 4.18572115e-01 2.79498037e-01] [7.51905448e-01 8.38031784e-01 3.87168629e-01] [1.61968216e-01 9.13873664e-01 3.87168629e-01] [8.61263361e-02 2.48094552e-01 3.87168629e-01] [4.18572115e-01 1.71365117e-01 7.20501963e-01] [8.28634883e-01 2.47206997e-01 7.20501963e-01] [7.52793003e-01 5.81427885e-01 7.20501963e-01] [8.52387813e-02 5.04698451e-01 5.38352960e-02] [4.95301549e-01 5.80540331e-01 5.38352960e-02] [4.19459669e-01 9.14761219e-01 5.38352960e-02] [2.95151474e-01 3.10358453e-01 4.02681152e-01] [6.89641547e-01 9.84793021e-01 4.02681152e-01] [1.52069787e-02 7.04848526e-01 4.02681152e-01] [9.61818141e-01 6.43691786e-01 7.36014485e-01] [3.56308214e-01 3.18126355e-01 7.36014485e-01] [6.81873645e-01 3.81818589e-02 7.36014485e-01] [6.28484808e-01 9.77025120e-01 6.93478186e-02] [2.29748802e-02 6.51459688e-01 6.93478186e-02] [3.48540312e-01 3.71515192e-01 6.93478186e-02] [7.04848526e-01 6.89641547e-01 5.97318848e-01] [3.10358453e-01 1.52069787e-02 5.97318848e-01] [9.84793021e-01 2.95151474e-01 5.97318848e-01] [3.71515192e-01 2.29748802e-02 9.30652181e-01] [9.77025120e-01 3.48540312e-01 9.30652181e-01] [6.51459688e-01 6.28484808e-01 9.30652181e-01] [3.81818589e-02 3.56308214e-01 2.63985515e-01] [6.43691786e-01 6.81873645e-01 2.63985515e-01] [3.18126355e-01 9.61818141e-01 2.63985515e-01] [4.31658101e-01 2.21810034e-01 5.35824089e-01] [7.78189966e-01 2.09848067e-01 5.35824089e-01] [7.90151933e-01 5.68341899e-01 5.35824089e-01] [9.83247679e-02 5.55143368e-01 8.69157423e-01] [4.44856632e-01 5.43181400e-01 8.69157423e-01] [4.56818600e-01 9.01675232e-01 8.69157423e-01] [7.64991435e-01 8.88476701e-01 2.02490756e-01] [1.11523299e-01 8.76514734e-01 2.02490756e-01] [1.23485266e-01 2.35008565e-01 2.02490756e-01] [5.68341899e-01 7.78189966e-01 4.64175911e-01] [2.21810034e-01 7.90151933e-01 4.64175911e-01] [2.09848067e-01 4.31658101e-01 4.64175911e-01] [2.35008565e-01 1.11523299e-01 7.97509244e-01] [8.88476701e-01 1.23485266e-01 7.97509244e-01] [8.76514734e-01 7.64991435e-01 7.97509244e-01] [9.01675232e-01 4.44856632e-01 1.30842577e-01] [5.55143368e-01 4.56818600e-01 1.30842577e-01] [5.43181400e-01 9.83247679e-02 1.30842577e-01] [2.70119601e-01 1.31467767e-01 3.37585184e-01] [8.68532233e-01 1.38651834e-01 3.37585184e-01] [8.61348166e-01 7.29880399e-01 3.37585184e-01] [9.36786268e-01 4.64801101e-01 6.70918518e-01] [5.35198899e-01 4.71985167e-01 6.70918518e-01] [5.28014833e-01 6.32137320e-02 6.70918518e-01] [6.03452935e-01 7.98134434e-01 4.25185084e-03] [2.01865566e-01 8.05318501e-01 4.25185084e-03] [1.94681499e-01 3.96547065e-01 4.25185084e-03] [7.29880399e-01 8.68532233e-01 6.62414816e-01] [1.31467767e-01 8.61348166e-01 6.62414816e-01] [1.38651834e-01 2.70119601e-01 6.62414816e-01] [3.96547065e-01 2.01865566e-01 9.95748149e-01] [7.98134434e-01 1.94681499e-01 9.95748149e-01] [8.05318501e-01 6.03452935e-01 9.95748149e-01] [6.32137320e-02 5.35198899e-01 3.29081482e-01] [4.64801101e-01 5.28014833e-01 3.29081482e-01] [4.71985167e-01 9.36786268e-01 3.29081482e-01] [5.23820975e-01 2.77711165e-01 4.69713399e-01] [7.22288835e-01 2.46109810e-01 4.69713399e-01] [7.53890190e-01 4.76179025e-01 4.69713399e-01] [1.90487642e-01 6.11044499e-01 8.03046732e-01] [3.88955501e-01 5.79443143e-01 8.03046732e-01] [4.20556857e-01 8.09512358e-01 8.03046732e-01] [8.57154309e-01 9.44377832e-01 1.36380065e-01] [5.56221678e-02 9.12776476e-01 1.36380065e-01] [8.72235236e-02 1.42845691e-01 1.36380065e-01] [4.76179025e-01 7.22288835e-01 5.30286601e-01] [2.77711165e-01 7.53890190e-01 5.30286601e-01] [2.46109810e-01 5.23820975e-01 5.30286601e-01] [1.42845691e-01 5.56221678e-02 8.63619935e-01] [9.44377832e-01 8.72235236e-02 8.63619935e-01] [9.12776476e-01 8.57154309e-01 8.63619935e-01] [8.09512358e-01 3.88955501e-01 1.96953268e-01] [6.11044499e-01 4.20556857e-01 1.96953268e-01] [5.79443143e-01 1.90487642e-01 1.96953268e-01] [2.56128580e-01 3.75098048e-02 3.95638786e-01] [9.62490195e-01 2.18618776e-01 3.95638786e-01] [7.81381224e-01 7.43871420e-01 3.95638786e-01] [9.22795247e-01 3.70843138e-01 7.28972119e-01] [6.29156862e-01 5.51952109e-01 7.28972119e-01] [4.48047891e-01 7.72047529e-02 7.28972119e-01] [5.89461914e-01 7.04176471e-01 6.23054528e-02] [2.95823529e-01 8.85285442e-01 6.23054528e-02] [1.14714558e-01 4.10538086e-01 6.23054528e-02] [7.43871420e-01 9.62490195e-01 6.04361214e-01] [3.75098048e-02 7.81381224e-01 6.04361214e-01] [2.18618776e-01 2.56128580e-01 6.04361214e-01] [4.10538086e-01 2.95823529e-01 9.37694547e-01] [7.04176471e-01 1.14714558e-01 9.37694547e-01] [8.85285442e-01 5.89461914e-01 9.37694547e-01] [7.72047529e-02 6.29156862e-01 2.71027881e-01] [3.70843138e-01 4.48047891e-01 2.71027881e-01] [5.51952109e-01 9.22795247e-01 2.71027881e-01] [3.14019214e-01 1.20436242e-01 5.60535360e-01] [8.79563758e-01 1.93582972e-01 5.60535360e-01] [8.06417028e-01 6.85980786e-01 5.60535360e-01] [9.80685881e-01 4.53769576e-01 8.93868693e-01] [5.46230424e-01 5.26916305e-01 8.93868693e-01] [4.73083695e-01 1.93141192e-02 8.93868693e-01] [6.47352547e-01 7.87102909e-01 2.27202026e-01] [2.12897091e-01 8.60249639e-01 2.27202026e-01] [1.39750361e-01 3.52647453e-01 2.27202026e-01] [6.85980786e-01 8.79563758e-01 4.39464640e-01] [1.20436242e-01 8.06417028e-01 4.39464640e-01] [1.93582972e-01 3.14019214e-01 4.39464640e-01] [3.52647453e-01 2.12897091e-01 7.72797974e-01] [7.87102909e-01 1.39750361e-01 7.72797974e-01] [8.60249639e-01 6.47352547e-01 7.72797974e-01] [1.93141192e-02 5.46230424e-01 1.06131307e-01] [4.53769576e-01 4.73083695e-01 1.06131307e-01] [5.26916305e-01 9.80685881e-01 1.06131307e-01] [3.51785498e-01 2.60289528e-01 3.47419644e-01] [7.39710472e-01 9.14959708e-02 3.47419644e-01] [9.08504029e-01 6.48214502e-01 3.47419644e-01] [1.84521650e-02 5.93622861e-01 6.80752978e-01] [4.06377139e-01 4.24829304e-01 6.80752978e-01] [5.75170696e-01 9.81547835e-01 6.80752978e-01] [6.85118832e-01 9.26956194e-01 1.40863111e-02] [7.30438058e-02 7.58162637e-01 1.40863111e-02] [2.41837363e-01 3.14881168e-01 1.40863111e-02] [6.48214502e-01 7.39710472e-01 6.52580356e-01] [2.60289528e-01 9.08504029e-01 6.52580356e-01] [9.14959708e-02 3.51785498e-01 6.52580356e-01] [3.14881168e-01 7.30438058e-02 9.85913689e-01] [9.26956194e-01 2.41837363e-01 9.85913689e-01] [7.58162637e-01 6.85118832e-01 9.85913689e-01] [9.81547835e-01 4.06377139e-01 3.19247022e-01] [5.93622861e-01 5.75170696e-01 3.19247022e-01] [4.24829304e-01 1.84521650e-02 3.19247022e-01]] cellpar = Cell([[14.11878496883248, 7.316990379767684e-10, 4.449791202106347e-16], [-7.059392485049865, 12.227226453212966, 9.99166581204527e-16], [3.4044248974679377e-15, 3.025300666545552e-15, 17.36963579335747]]) forces = [[-1.73445326e-07 -2.07531666e-07 1.68849566e-07] [ 2.66450358e-07 -4.64422254e-08 1.68849566e-07] [-9.30050321e-08 2.53973892e-07 1.68849566e-07] [-1.73445326e-07 -2.07531666e-07 1.68849566e-07] [ 2.66450358e-07 -4.64422254e-08 1.68849566e-07] [-9.30050321e-08 2.53973892e-07 1.68849566e-07] [-1.73445326e-07 -2.07531666e-07 1.68849566e-07] [ 2.66450358e-07 -4.64422254e-08 1.68849566e-07] [-9.30050321e-08 2.53973892e-07 1.68849566e-07] [ 1.73445326e-07 2.07531666e-07 -1.68849566e-07] [-2.66450358e-07 4.64422254e-08 -1.68849566e-07] [ 9.30050321e-08 -2.53973892e-07 -1.68849566e-07] [ 1.73445326e-07 2.07531666e-07 -1.68849566e-07] [-2.66450358e-07 4.64422254e-08 -1.68849566e-07] [ 9.30050321e-08 -2.53973892e-07 -1.68849566e-07] [ 1.73445326e-07 2.07531666e-07 -1.68849566e-07] [-2.66450358e-07 4.64422254e-08 -1.68849566e-07] [ 9.30050321e-08 -2.53973892e-07 -1.68849566e-07] [ 2.14042658e-09 3.99651164e-09 8.18879579e-08] [-4.53129390e-09 -1.44592032e-10 8.18879579e-08] [ 2.39086732e-09 -3.85191961e-09 8.18879579e-08] [ 2.14042658e-09 3.99651164e-09 8.18879579e-08] [-4.53129390e-09 -1.44592032e-10 8.18879579e-08] [ 2.39086732e-09 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2.24132385e-07 -1.82449634e-07 -3.25661468e-07] [ 4.59398255e-08 2.85329157e-07 -3.25661468e-07] [-2.70072211e-07 -1.02879522e-07 -3.25661468e-07] [ 2.24132385e-07 -1.82449634e-07 -3.25661468e-07] [ 4.59398255e-08 2.85329157e-07 -3.25661468e-07] [-2.70072211e-07 -1.02879522e-07 -3.25661468e-07] [ 2.24132385e-07 -1.82449634e-07 -3.25661468e-07] [ 4.59398255e-08 2.85329157e-07 -3.25661468e-07] [ 2.54847372e-08 -1.21841684e-07 -1.77993547e-07] [ 9.27756252e-08 8.29912720e-08 -1.77993547e-07] [-1.18260362e-07 3.88504123e-08 -1.77993547e-07] [ 2.54847372e-08 -1.21841684e-07 -1.77993547e-07] [ 9.27756252e-08 8.29912720e-08 -1.77993547e-07] [-1.18260362e-07 3.88504123e-08 -1.77993547e-07] [ 2.54847372e-08 -1.21841684e-07 -1.77993547e-07] [ 9.27756252e-08 8.29912720e-08 -1.77993547e-07] [-1.18260362e-07 3.88504123e-08 -1.77993547e-07] [-2.54847372e-08 1.21841684e-07 1.77993547e-07] [-9.27756252e-08 -8.29912720e-08 1.77993547e-07] [ 1.18260362e-07 -3.88504123e-08 1.77993547e-07] 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2.82440809e-07 -3.35479721e-07] [-1.94199973e-07 -2.28517398e-07 -3.35479721e-07] [ 2.95001858e-07 -5.39234112e-08 -3.35479721e-07] [-1.00801885e-07 2.82440809e-07 -3.35479721e-07] [-5.73452496e-09 -4.49667333e-09 -9.38671113e-08] [ 6.76149582e-09 -2.71790763e-09 -9.38671113e-08] [-1.02697086e-09 7.21458096e-09 -9.38671113e-08] [-5.73452496e-09 -4.49667333e-09 -9.38671113e-08] [ 6.76149582e-09 -2.71790763e-09 -9.38671113e-08] [-1.02697086e-09 7.21458096e-09 -9.38671113e-08] [-5.73452496e-09 -4.49667333e-09 -9.38671113e-08] [ 6.76149582e-09 -2.71790763e-09 -9.38671113e-08] [-1.02697086e-09 7.21458096e-09 -9.38671113e-08] [ 5.73452496e-09 4.49667333e-09 9.38671113e-08] [-6.76149582e-09 2.71790763e-09 9.38671113e-08] [ 1.02697086e-09 -7.21458096e-09 9.38671113e-08] [ 5.73452496e-09 4.49667333e-09 9.38671113e-08] [-6.76149582e-09 2.71790763e-09 9.38671113e-08] [ 1.02697086e-09 -7.21458096e-09 9.38671113e-08] [ 5.73452496e-09 4.49667333e-09 9.38671113e-08] [-6.76149582e-09 2.71790763e-09 9.38671113e-08] [ 1.02697086e-09 -7.21458096e-09 9.38671113e-08] [-8.81369315e-08 -4.08961501e-07 3.98091536e-08] [ 3.98239515e-07 1.28151929e-07 3.98091536e-08] [-3.10102583e-07 2.80809572e-07 3.98091536e-08] [-8.81369315e-08 -4.08961501e-07 3.98091536e-08] [ 3.98239515e-07 1.28151929e-07 3.98091536e-08] [-3.10102583e-07 2.80809572e-07 3.98091536e-08] [-8.81369315e-08 -4.08961501e-07 3.98091536e-08] [ 3.98239515e-07 1.28151929e-07 3.98091536e-08] [-3.10102583e-07 2.80809572e-07 3.98091536e-08] [ 8.81369315e-08 4.08961501e-07 -3.98091536e-08] [-3.98239515e-07 -1.28151929e-07 -3.98091536e-08] [ 3.10102583e-07 -2.80809572e-07 -3.98091536e-08] [ 8.81369315e-08 4.08961501e-07 -3.98091536e-08] [-3.98239515e-07 -1.28151929e-07 -3.98091536e-08] [ 3.10102583e-07 -2.80809572e-07 -3.98091536e-08] [ 8.81369315e-08 4.08961501e-07 -3.98091536e-08] [-3.98239515e-07 -1.28151929e-07 -3.98091536e-08] [ 3.10102583e-07 -2.80809572e-07 -3.98091536e-08] [-1.62926871e-07 3.50468039e-08 -1.95821081e-07] [ 5.11120131e-08 -1.58622211e-07 -1.95821081e-07] [ 1.11814858e-07 1.23575407e-07 -1.95821081e-07] [-1.62926871e-07 3.50468039e-08 -1.95821081e-07] [ 5.11120131e-08 -1.58622211e-07 -1.95821081e-07] [ 1.11814858e-07 1.23575407e-07 -1.95821081e-07] [-1.62926871e-07 3.50468039e-08 -1.95821081e-07] [ 5.11120131e-08 -1.58622211e-07 -1.95821081e-07] [ 1.11814858e-07 1.23575407e-07 -1.95821081e-07] [ 1.62926871e-07 -3.50468039e-08 1.95821081e-07] [-5.11120131e-08 1.58622211e-07 1.95821081e-07] [-1.11814858e-07 -1.23575407e-07 1.95821081e-07] [ 1.62926871e-07 -3.50468039e-08 1.95821081e-07] [-5.11120131e-08 1.58622211e-07 1.95821081e-07] [-1.11814858e-07 -1.23575407e-07 1.95821081e-07] [ 1.62926871e-07 -3.50468039e-08 1.95821081e-07] [-5.11120131e-08 1.58622211e-07 1.95821081e-07] [-1.11814858e-07 -1.23575407e-07 1.95821081e-07] [ 1.35304466e-07 2.58378704e-09 -2.75048161e-07] [-6.98898583e-08 1.15885211e-07 -2.75048161e-07] [-6.54146078e-08 -1.18468998e-07 -2.75048161e-07] [ 1.35304466e-07 2.58378704e-09 -2.75048161e-07] [-6.98898583e-08 1.15885211e-07 -2.75048161e-07] [-6.54146078e-08 -1.18468998e-07 -2.75048161e-07] [ 1.35304466e-07 2.58378704e-09 -2.75048161e-07] [-6.98898583e-08 1.15885211e-07 -2.75048161e-07] [-6.54146078e-08 -1.18468998e-07 -2.75048161e-07] [-1.35304466e-07 -2.58378704e-09 2.75048161e-07] [ 6.98898583e-08 -1.15885211e-07 2.75048161e-07] [ 6.54146078e-08 1.18468998e-07 2.75048161e-07] [-1.35304466e-07 -2.58378704e-09 2.75048161e-07] [ 6.98898583e-08 -1.15885211e-07 2.75048161e-07] [ 6.54146078e-08 1.18468998e-07 2.75048161e-07] [-1.35304466e-07 -2.58378704e-09 2.75048161e-07] [ 6.98898583e-08 -1.15885211e-07 2.75048161e-07] [ 6.54146078e-08 1.18468998e-07 2.75048161e-07] [ 1.97507733e-07 -5.20664165e-08 5.55383388e-08] [-5.36630269e-08 1.97079922e-07 5.55383388e-08] [-1.43844706e-07 -1.45013506e-07 5.55383388e-08] [ 1.97507733e-07 -5.20664165e-08 5.55383388e-08] [-5.36630269e-08 1.97079922e-07 5.55383388e-08] [-1.43844706e-07 -1.45013506e-07 5.55383388e-08] [ 1.97507733e-07 -5.20664165e-08 5.55383388e-08] [-5.36630269e-08 1.97079922e-07 5.55383388e-08] [-1.43844706e-07 -1.45013506e-07 5.55383388e-08] [-1.97507733e-07 5.20664165e-08 -5.55383388e-08] [ 5.36630269e-08 -1.97079922e-07 -5.55383388e-08] [ 1.43844706e-07 1.45013506e-07 -5.55383388e-08] [-1.97507733e-07 5.20664165e-08 -5.55383388e-08] [ 5.36630269e-08 -1.97079922e-07 -5.55383388e-08] [ 1.43844706e-07 1.45013506e-07 -5.55383388e-08] [-1.97507733e-07 5.20664165e-08 -5.55383388e-08] [ 5.36630269e-08 -1.97079922e-07 -5.55383388e-08] [ 1.43844706e-07 1.45013506e-07 -5.55383388e-08] [-4.23246625e-08 5.62788152e-07 2.21968818e-07] [-4.66226505e-07 -3.18048309e-07 2.21968818e-07] [ 5.08551168e-07 -2.44739843e-07 2.21968818e-07] [-4.23246625e-08 5.62788152e-07 2.21968818e-07] [-4.66226505e-07 -3.18048309e-07 2.21968818e-07] [ 5.08551168e-07 -2.44739843e-07 2.21968818e-07] [-4.23246625e-08 5.62788152e-07 2.21968818e-07] [-4.66226505e-07 -3.18048309e-07 2.21968818e-07] [ 5.08551168e-07 -2.44739843e-07 2.21968818e-07] [ 4.23246625e-08 -5.62788152e-07 -2.21968818e-07] [ 4.66226505e-07 3.18048309e-07 -2.21968818e-07] [-5.08551168e-07 2.44739843e-07 -2.21968818e-07] [ 4.23246625e-08 -5.62788152e-07 -2.21968818e-07] [ 4.66226505e-07 3.18048309e-07 -2.21968818e-07] [-5.08551168e-07 2.44739843e-07 -2.21968818e-07] [ 4.23246625e-08 -5.62788152e-07 -2.21968818e-07] [ 4.66226505e-07 3.18048309e-07 -2.21968818e-07] [-5.08551168e-07 2.44739843e-07 -2.21968818e-07]] stress = [-1.84177506e-08 -1.84177506e-08 -1.86113141e-08 1.04488340e-23 6.25250476e-24 6.08705146e-23] energy per atom = -19.26624823539348 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0