element(s): ['Al', 'O'] AFLOW prototype label: A2B3_oP40_33_4a_6a Parameter names: ['a', 'b/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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8852', '1.718599', '1.8475395', '0.18580639', '0.8463828', '0.65702946', '0.32650992', '0.030701775', '0.36828859', '0.32256152', '0.3475339', '0.56899053', '0.31546298', '0.66013996', '0.37825664', '0.47768196', '0.82436666', '0.49680587', '0.52118114', '0.51178569', '0.50382021', '0.15717832', '0.16873177', '0.24227731', '0.15696299', '0.49873703', '0.27450837', '0.98087873', '0.3314869', '0.50965875', '0.15591305', '0.83895803', '0.26776427'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_AlO__SM_466046725502_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.18580639 0.8463828 0.65702946] [0.32650992 0.03070178 0.36828859] [0.32256152 0.3475339 0.56899053] [0.31546298 0.66013996 0.37825664] [0.47768196 0.82436666 0.49680587] [0.52118114 0.51178569 0.50382021] [0.15717832 0.16873177 0.24227731] [0.15696299 0.49873703 0.27450837] [0.98087873 0.3314869 0.50965875] [0.15591305 0.83895803 0.26776427]] spacegroup = 33 cell = [[4.8852, 0, 0], [0, 8.3957, 0], [0, 0, 9.0256]] ========================================= Step Time Energy fmax BFGS: 0 19:08:35 -1287.765880 2.795391 BFGS: 1 19:08:35 -1288.821258 1.624469 BFGS: 2 19:08:36 -1289.436890 0.775576 BFGS: 3 19:08:36 -1289.623323 0.793657 BFGS: 4 19:08:37 -1289.754410 0.499230 BFGS: 5 19:08:38 -1289.808734 0.339484 BFGS: 6 19:08:38 -1289.843596 0.289199 BFGS: 7 19:08:39 -1289.868928 0.291556 BFGS: 8 19:08:40 -1289.887364 0.284603 BFGS: 9 19:08:40 -1289.901335 0.268260 BFGS: 10 19:08:41 -1289.915448 0.239909 BFGS: 11 19:08:41 -1289.927931 0.204482 BFGS: 12 19:08:42 -1289.938366 0.168532 BFGS: 13 19:08:43 -1289.946427 0.159627 BFGS: 14 19:08:44 -1289.953009 0.161367 BFGS: 15 19:08:45 -1289.958757 0.140309 BFGS: 16 19:08:45 -1289.964493 0.160365 BFGS: 17 19:08:46 -1289.970567 0.180331 BFGS: 18 19:08:46 -1289.977715 0.213252 BFGS: 19 19:08:47 -1289.985742 0.216976 BFGS: 20 19:08:49 -1289.995143 0.228199 BFGS: 21 19:08:50 -1290.008018 0.238003 BFGS: 22 19:08:50 -1290.025762 0.250977 BFGS: 23 19:08:51 -1290.044762 0.267261 BFGS: 24 19:08:51 -1290.063907 0.289288 BFGS: 25 19:08:52 -1290.081490 0.313614 BFGS: 26 19:08:53 -1290.097868 0.337047 BFGS: 27 19:08:54 -1290.112735 0.356417 BFGS: 28 19:08:55 -1290.126997 0.371553 BFGS: 29 19:08:56 -1290.140738 0.382004 BFGS: 30 19:08:57 -1290.153947 0.389847 BFGS: 31 19:08:58 -1290.167333 0.392919 BFGS: 32 19:08:59 -1290.179540 0.397337 BFGS: 33 19:09:00 -1290.193385 0.393182 BFGS: 34 19:09:00 -1290.205545 0.395820 BFGS: 35 19:09:01 -1290.219105 0.391211 BFGS: 36 19:09:01 -1290.231784 0.388501 BFGS: 37 19:09:02 -1290.244576 0.383392 BFGS: 38 19:09:02 -1290.257899 0.378192 BFGS: 39 19:09:03 -1290.271252 0.371910 BFGS: 40 19:09:04 -1290.284822 0.365339 BFGS: 41 19:09:04 -1290.298910 0.358078 BFGS: 42 19:09:05 -1290.313318 0.350573 BFGS: 43 19:09:06 -1290.327532 0.342613 BFGS: 44 19:09:06 -1290.342233 0.334438 BFGS: 45 19:09:06 -1290.357284 0.325883 BFGS: 46 19:09:06 -1290.372389 0.317182 BFGS: 47 19:09:07 -1290.387692 0.308218 BFGS: 48 19:09:07 -1290.403224 0.306336 BFGS: 49 19:09:07 -1290.418998 0.306370 BFGS: 50 19:09:07 -1290.435266 0.305712 BFGS: 51 19:09:08 -1290.451253 0.304599 BFGS: 52 19:09:09 -1290.467360 0.302853 BFGS: 53 19:09:09 -1290.483683 0.300713 BFGS: 54 19:09:10 -1290.499763 0.297943 BFGS: 55 19:09:10 -1290.515969 0.294986 BFGS: 56 19:09:10 -1290.532195 0.291269 BFGS: 57 19:09:11 -1290.548624 0.287642 BFGS: 58 19:09:11 -1290.565054 0.293616 BFGS: 59 19:09:12 -1290.581350 0.301373 BFGS: 60 19:09:12 -1290.597554 0.309519 BFGS: 61 19:09:13 -1290.614698 0.316120 BFGS: 62 19:09:13 -1290.630889 0.324639 BFGS: 63 19:09:14 -1290.647668 0.329289 BFGS: 64 19:09:15 -1290.663475 0.338352 BFGS: 65 19:09:16 -1290.680379 0.342132 BFGS: 66 19:09:17 -1290.696669 0.349698 BFGS: 67 19:09:18 -1290.713576 0.354279 BFGS: 68 19:09:19 -1290.730238 0.360246 BFGS: 69 19:09:20 -1290.747099 0.364843 BFGS: 70 19:09:21 -1290.763551 0.369919 BFGS: 71 19:09:21 -1290.780549 0.374181 BFGS: 72 19:09:22 -1290.797421 0.378663 BFGS: 73 19:09:23 -1290.813633 0.382585 BFGS: 74 19:09:23 -1290.830508 0.386617 BFGS: 75 19:09:24 -1290.846876 0.390240 BFGS: 76 19:09:25 -1290.864075 0.393952 BFGS: 77 19:09:25 -1290.880799 0.397343 BFGS: 78 19:09:26 -1290.898899 0.400896 BFGS: 79 19:09:27 -1290.916902 0.414740 BFGS: 80 19:09:28 -1290.935039 0.429152 BFGS: 81 19:09:28 -1290.953162 0.444347 BFGS: 82 19:09:29 -1290.971067 0.460007 BFGS: 83 19:09:30 -1290.989156 0.476125 BFGS: 84 19:09:30 -1291.007177 0.492848 BFGS: 85 19:09:31 -1291.024571 0.508470 BFGS: 86 19:09:32 -1291.040972 0.524300 BFGS: 87 19:09:33 -1291.057293 0.538282 BFGS: 88 19:09:34 -1291.074211 0.553650 BFGS: 89 19:09:34 -1291.092822 0.566062 BFGS: 90 19:09:35 -1291.111338 0.582711 BFGS: 91 19:09:35 -1291.135082 0.593405 BFGS: 92 19:09:35 -1291.158160 0.608979 BFGS: 93 19:09:36 -1291.189371 0.622332 BFGS: 94 19:09:36 -1291.223573 0.637253 BFGS: 95 19:09:37 -1291.267856 0.653034 BFGS: 96 19:09:37 -1291.320868 0.679599 BFGS: 97 19:09:38 -1291.397668 0.727989 BFGS: 98 19:09:38 -1291.477479 0.780038 BFGS: 99 19:09:39 -1291.550583 0.813220 BFGS: 100 19:09:40 -1291.628418 0.858960 BFGS: 101 19:09:41 -1291.706585 0.861955 BFGS: 102 19:09:41 -1291.790736 0.895071 BFGS: 103 19:09:42 -1291.874826 0.911178 BFGS: 104 19:09:42 -1291.961891 0.923919 BFGS: 105 19:09:43 -1292.051140 0.929418 BFGS: 106 19:09:44 -1292.141333 0.929338 BFGS: 107 19:09:44 -1292.231952 0.922088 BFGS: 108 19:09:44 -1292.321166 0.908599 BFGS: 109 19:09:45 -1292.407357 0.888513 BFGS: 110 19:09:45 -1292.490149 0.863004 BFGS: 111 19:09:45 -1292.569324 0.832340 BFGS: 112 19:09:46 -1292.643671 0.798164 BFGS: 113 19:09:46 -1292.715780 0.760963 BFGS: 114 19:09:47 -1292.783953 0.722450 BFGS: 115 19:09:47 -1292.849264 0.683065 BFGS: 116 19:09:48 -1292.912957 0.656247 BFGS: 117 19:09:48 -1292.975214 0.662838 BFGS: 118 19:09:49 -1293.035436 0.666386 BFGS: 119 19:09:49 -1293.095072 0.668729 BFGS: 120 19:09:50 -1293.154131 0.668707 BFGS: 121 19:09:51 -1293.212339 0.669096 BFGS: 122 19:09:51 -1293.270740 0.667676 BFGS: 123 19:09:52 -1293.329490 0.668474 BFGS: 124 19:09:53 -1293.388212 0.667411 BFGS: 125 19:09:53 -1293.447297 0.670270 BFGS: 126 19:09:54 -1293.506846 0.670904 BFGS: 127 19:09:55 -1293.566937 0.676600 BFGS: 128 19:09:56 -1293.627969 0.679555 BFGS: 129 19:09:57 -1293.689920 0.687452 BFGS: 130 19:09:57 -1293.753672 0.692635 BFGS: 131 19:09:58 -1293.820145 0.701249 BFGS: 132 19:09:59 -1293.883813 0.706489 BFGS: 133 19:10:00 -1293.941655 0.712272 BFGS: 134 19:10:00 -1293.991551 0.712158 BFGS: 135 19:10:01 -1294.040977 0.710343 BFGS: 136 19:10:02 -1294.090233 0.704952 BFGS: 137 19:10:03 -1294.140699 0.702486 BFGS: 138 19:10:04 -1294.191128 0.725839 BFGS: 139 19:10:05 -1294.243121 0.759584 BFGS: 140 19:10:07 -1294.297617 0.793747 BFGS: 141 19:10:08 -1294.355272 0.830185 BFGS: 142 19:10:10 -1294.416662 0.868439 BFGS: 143 19:10:10 -1294.482869 0.910275 BFGS: 144 19:10:11 -1294.555584 0.955586 BFGS: 145 19:10:12 -1294.633463 1.004026 BFGS: 146 19:10:13 -1294.709560 1.049301 BFGS: 147 19:10:13 -1294.783358 1.092360 BFGS: 148 19:10:13 -1294.857912 1.131704 BFGS: 149 19:10:14 -1294.932960 1.172109 BFGS: 150 19:10:14 -1295.008645 1.205609 BFGS: 151 19:10:14 -1295.085418 1.245103 BFGS: 152 19:10:14 -1295.161349 1.270805 BFGS: 153 19:10:15 -1295.239988 1.310545 BFGS: 154 19:10:15 -1295.314787 1.326978 BFGS: 155 19:10:15 -1295.396248 1.364980 BFGS: 156 19:10:16 -1295.471742 1.375260 BFGS: 157 19:10:16 -1295.554783 1.404481 BFGS: 158 19:10:16 -1295.630732 1.412338 BFGS: 159 19:10:16 -1295.716844 1.428692 BFGS: 160 19:10:16 -1295.797049 1.434087 BFGS: 161 19:10:17 -1295.883515 1.436148 BFGS: 162 19:10:17 -1295.966909 1.437471 BFGS: 163 19:10:18 -1296.051501 1.425439 BFGS: 164 19:10:18 -1296.139917 1.419403 BFGS: 165 19:10:19 -1296.223261 1.394842 BFGS: 166 19:10:19 -1296.319108 1.374760 BFGS: 167 19:10:19 -1296.403241 1.338380 BFGS: 168 19:10:19 -1296.505575 1.296580 BFGS: 169 19:10:19 -1296.594902 1.245738 BFGS: 170 19:10:20 -1296.713545 1.170299 BFGS: 171 19:10:20 -1296.812792 1.098704 BFGS: 172 19:10:20 -1296.972272 0.947519 BFGS: 173 19:10:21 -1297.071141 0.867833 BFGS: 174 19:10:21 -1297.205741 0.721952 BFGS: 175 19:10:22 -1297.270854 0.684093 BFGS: 176 19:10:22 -1297.353312 0.638099 BFGS: 177 19:10:22 -1297.424854 0.594551 BFGS: 178 19:10:23 -1297.497673 0.566714 BFGS: 179 19:10:24 -1297.566161 0.538139 BFGS: 180 19:10:24 -1297.630972 0.505546 BFGS: 181 19:10:25 -1297.689216 0.466777 BFGS: 182 19:10:26 -1297.740281 0.422338 BFGS: 183 19:10:26 -1297.784143 0.366870 BFGS: 184 19:10:27 -1297.819477 0.303501 BFGS: 185 19:10:27 -1297.847175 0.254099 BFGS: 186 19:10:27 -1297.866854 0.181454 BFGS: 187 19:10:28 -1297.880666 0.198034 BFGS: 188 19:10:28 -1297.905580 0.144888 BFGS: 189 19:10:28 -1297.920291 0.157413 BFGS: 190 19:10:28 -1297.926646 0.129819 BFGS: 191 19:10:28 -1297.929020 0.099472 BFGS: 192 19:10:28 -1297.932842 0.079479 BFGS: 193 19:10:28 -1297.935159 0.073664 BFGS: 194 19:10:28 -1297.937379 0.081618 BFGS: 195 19:10:29 -1297.938136 0.080332 BFGS: 196 19:10:29 -1297.939093 0.075504 BFGS: 197 19:10:29 -1297.939895 0.071864 BFGS: 198 19:10:29 -1297.940639 0.062078 BFGS: 199 19:10:29 -1297.941079 0.062916 BFGS: 200 19:10:29 -1297.943024 0.062513 BFGS: 201 19:10:29 -1297.943904 0.060226 BFGS: 202 19:10:29 -1297.944899 0.054272 BFGS: 203 19:10:30 -1297.946144 0.051033 BFGS: 204 19:10:30 -1297.947501 0.051561 BFGS: 205 19:10:30 -1297.948018 0.042829 BFGS: 206 19:10:30 -1297.948616 0.031837 BFGS: 207 19:10:30 -1297.948992 0.028672 BFGS: 208 19:10:30 -1297.949293 0.032644 BFGS: 209 19:10:31 -1297.950068 0.038368 BFGS: 210 19:10:31 -1297.950506 0.037958 BFGS: 211 19:10:31 -1297.951027 0.034553 BFGS: 212 19:10:31 -1297.951312 0.017745 BFGS: 213 19:10:31 -1297.951431 0.009228 BFGS: 214 19:10:31 -1297.951447 0.005771 BFGS: 215 19:10:31 -1297.951428 0.006316 BFGS: 216 19:10:32 -1297.951426 0.006538 BFGS: 217 19:10:32 -1297.951433 0.006560 BFGS: 218 19:10:32 -1297.951452 0.006490 BFGS: 219 19:10:32 -1297.951457 0.006404 BFGS: 220 19:10:33 -1297.951474 0.006328 BFGS: 221 19:10:33 -1297.951490 0.006286 BFGS: 222 19:10:33 -1297.951480 0.006270 BFGS: 223 19:10:33 -1297.951489 0.006280 BFGS: 224 19:10:34 -1297.951478 0.006294 BFGS: 225 19:10:34 -1297.951483 0.006296 BFGS: 226 19:10:34 -1297.951505 0.006288 BFGS: 227 19:10:34 -1297.951481 0.006270 BFGS: 228 19:10:34 -1297.951471 0.006260 BFGS: 229 19:10:34 -1297.951486 0.006253 BFGS: 230 19:10:35 -1297.951473 0.006249 BFGS: 231 19:10:35 -1297.951476 0.006253 BFGS: 232 19:10:35 -1297.951481 0.006260 BFGS: 233 19:10:35 -1297.951468 0.006267 BFGS: 234 19:10:35 -1297.951484 0.006273 BFGS: 235 19:10:35 -1297.951483 0.006275 BFGS: 236 19:10:35 -1297.951469 0.006274 BFGS: 237 19:10:36 -1297.951481 0.006274 BFGS: 238 19:10:36 -1297.951486 0.006273 BFGS: 239 19:10:36 -1297.951493 0.006273 BFGS: 240 19:10:37 -1297.951483 0.006274 BFGS: 241 19:10:37 -1297.951470 0.006274 BFGS: 242 19:10:37 -1297.951486 0.006275 BFGS: 243 19:10:37 -1297.951475 0.006274 BFGS: 244 19:10:38 -1297.951477 0.006275 BFGS: 245 19:10:38 -1297.951502 0.006276 BFGS: 246 19:10:38 -1297.951488 0.006264 BFGS: 247 19:10:38 -1297.951491 0.006275 BFGS: 248 19:10:38 -1297.951474 0.006275 BFGS: 249 19:10:39 -1297.951486 0.006276 BFGS: 250 19:10:39 -1297.951466 0.006275 BFGS: 251 19:10:40 -1297.951475 0.006272 BFGS: 252 19:10:40 -1297.951492 0.006267 BFGS: 253 19:10:40 -1297.951475 0.006258 BFGS: 254 19:10:40 -1297.951479 0.006247 BFGS: 255 19:10:41 -1297.951485 0.006228 BFGS: 256 19:10:41 -1297.951484 0.006200 BFGS: 257 19:10:41 -1297.951467 0.006153 BFGS: 258 19:10:41 -1297.951523 0.006082 BFGS: 259 19:10:41 -1297.951474 0.005958 BFGS: 260 19:10:41 -1297.951467 0.005855 BFGS: 261 19:10:41 -1297.951453 0.005773 BFGS: 262 19:10:41 -1297.951459 0.005806 BFGS: 263 19:10:42 -1297.951473 0.005858 BFGS: 264 19:10:42 -1297.951470 0.005883 BFGS: 265 19:10:42 -1297.951480 0.005907 BFGS: 266 19:10:42 -1297.951488 0.005908 BFGS: 267 19:10:43 -1297.951491 0.005829 BFGS: 268 19:10:43 -1297.951500 0.005541 BFGS: 269 19:10:43 -1297.951484 0.005530 BFGS: 270 19:10:43 -1297.951491 0.006603 BFGS: 271 19:10:43 -1297.951495 0.005460 BFGS: 272 19:10:44 -1297.951505 0.002374 BFGS: 273 19:10:44 -1297.951522 0.000419 BFGS: 274 19:10:44 -1297.951496 0.000126 BFGS: 275 19:10:44 -1297.951514 0.000047 BFGS: 276 19:10:45 -1297.951510 0.000012 BFGS: 277 19:10:45 -1297.951503 0.000002 BFGS: 278 19:10:45 -1297.951524 0.000003 BFGS: 279 19:10:46 -1297.951502 0.000002 BFGS: 280 19:10:46 -1297.951507 0.000002 BFGS: 281 19:10:46 -1297.951523 0.000002 BFGS: 282 19:10:47 -1297.951515 0.000003 BFGS: 283 19:10:47 -1297.951527 0.000027 BFGS: 284 19:10:47 -1297.951527 0.000467 BFGS: 285 19:10:47 -1297.951522 0.000004 BFGS: 286 19:10:47 -1297.951513 0.000003 BFGS: 287 19:10:47 -1297.951525 0.000002 BFGS: 288 19:10:47 -1297.951513 0.000002 BFGS: 289 19:10:48 -1297.951525 0.000003 BFGS: 290 19:10:48 -1297.951501 0.000002 BFGS: 291 19:10:48 -1297.951517 0.000002 BFGS: 292 19:10:48 -1297.951519 0.000005 BFGS: 293 19:10:49 -1297.951523 0.000001 BFGS: 294 19:10:49 -1297.951524 0.000001 BFGS: 295 19:10:49 -1297.951529 0.000002 BFGS: 296 19:10:50 -1297.951520 0.000003 BFGS: 297 19:10:50 -1297.951518 0.000002 BFGS: 298 19:10:50 -1297.951512 0.000002 BFGS: 299 19:10:51 -1297.951520 0.000002 BFGS: 300 19:10:51 -1297.951534 0.000001 BFGS: 301 19:10:51 -1297.951517 0.000003 BFGS: 302 19:10:52 -1297.951519 0.000002 BFGS: 303 19:10:52 -1297.951557 0.000026 BFGS: 304 19:10:52 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-1297.951524 0.000003 BFGS: 9964 20:07:11 -1297.951524 0.000003 BFGS: 9965 20:07:12 -1297.951524 0.000002 BFGS: 9966 20:07:13 -1297.951549 0.000024 BFGS: 9967 20:07:13 -1297.951529 0.000003 BFGS: 9968 20:07:14 -1297.951521 0.000002 BFGS: 9969 20:07:14 -1297.951528 0.000002 BFGS: 9970 20:07:14 -1297.951526 0.000003 BFGS: 9971 20:07:15 -1297.951524 0.000002 BFGS: 9972 20:07:15 -1297.951526 0.000003 BFGS: 9973 20:07:15 -1297.951528 0.000003 BFGS: 9974 20:07:16 -1297.951527 0.000003 BFGS: 9975 20:07:16 -1297.951522 0.000003 BFGS: 9976 20:07:16 -1297.951526 0.000002 BFGS: 9977 20:07:17 -1297.951546 0.000024 BFGS: 9978 20:07:17 -1297.951528 0.000003 BFGS: 9979 20:07:17 -1297.951523 0.000003 BFGS: 9980 20:07:18 -1297.951526 0.000003 BFGS: 9981 20:07:18 -1297.951530 0.000002 BFGS: 9982 20:07:18 -1297.951522 0.000003 BFGS: 9983 20:07:18 -1297.951525 0.000003 BFGS: 9984 20:07:19 -1297.951527 0.000003 BFGS: 9985 20:07:19 -1297.951523 0.000003 BFGS: 9986 20:07:19 -1297.951528 0.000003 BFGS: 9987 20:07:20 -1297.951525 0.000002 BFGS: 9988 20:07:20 -1297.951525 0.000003 BFGS: 9989 20:07:20 -1297.951531 0.000003 BFGS: 9990 20:07:21 -1297.951523 0.000003 BFGS: 9991 20:07:21 -1297.951522 0.000003 BFGS: 9992 20:07:22 -1297.951529 0.000003 BFGS: 9993 20:07:22 -1297.951523 0.000003 BFGS: 9994 20:07:23 -1297.951527 0.000003 BFGS: 9995 20:07:23 -1297.951528 0.000002 BFGS: 9996 20:07:23 -1297.951519 0.000003 BFGS: 9997 20:07:24 -1297.951531 0.000003 BFGS: 9998 20:07:24 -1297.951525 0.000003 BFGS: 9999 20:07:24 -1297.951524 0.000003 BFGS: 10000 20:07:24 -1297.951526 0.000003 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.4457259324740795e-06 eV/Angstrom Maximum stress component: 5.760141718928135e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.01468903 0.84790006 0.59462936] [0.98531097 0.15209994 0.09462936] [0.51468903 0.65209994 0.59462936] [0.48531097 0.34790006 0.09462936] [0.31354573 0.08328263 0.38896948] [0.68645427 0.91671737 0.88896948] [0.81354573 0.41671737 0.38896948] [0.18645427 0.58328263 0.88896948] [0.363865 0.33934771 0.57307756] [0.636135 0.66065229 0.07307756] [0.863865 0.16065229 0.57307756] [0.136135 0.83934771 0.07307756] [0.19725457 0.67416643 0.33511605] [0.80274543 0.32583357 0.83511605] [0.69725457 0.82583357 0.33511605] [0.30274543 0.17416643 0.83511605] [0.24953372 0.73709168 0.50715412] [0.75046628 0.26290832 0.00715412] [0.74953372 0.76290832 0.50715412] [0.25046628 0.23709168 0.00715412] [0.55411567 0.47945715 0.5229012 ] [0.44588433 0.52054285 0.0229012 ] [0.05411567 0.02054285 0.5229012 ] [0.94588433 0.97945715 0.0229012 ] [0.12624535 0.13605426 0.25228788] [0.87375465 0.86394574 0.75228788] [0.62624535 0.36394574 0.25228788] [0.37375465 0.63605426 0.75228788] [0.02721351 0.53420958 0.34041119] [0.97278649 0.46579042 0.84041119] [0.52721351 0.96579042 0.34041119] [0.47278649 0.03420958 0.84041119] [0.0313715 0.30827081 0.50813845] [0.9686285 0.69172919 0.00813845] [0.5313715 0.19172919 0.50813845] [0.4686285 0.80827081 0.00813845] [0.00386738 0.79759194 0.2447262 ] [0.99613262 0.20240806 0.7447262 ] [0.50386738 0.70240806 0.2447262 ] [0.49613262 0.29759194 0.7447262 ]] cellpar = Cell([4.9698989810100995, 9.846217319355173, 9.48541517829335]) forces = [[-1.21032260e-06 -1.24626770e-06 -2.39964644e-08] [ 1.21032260e-06 1.24626770e-06 -2.39964644e-08] [-1.21032260e-06 1.24626770e-06 -2.39964644e-08] [ 1.21032260e-06 -1.24626770e-06 -2.39964644e-08] [ 1.69791514e-06 5.10919517e-07 6.58189380e-07] [-1.69791514e-06 -5.10919517e-07 6.58189380e-07] [ 1.69791514e-06 -5.10919517e-07 6.58189380e-07] [-1.69791514e-06 5.10919517e-07 6.58189380e-07] [-7.39554408e-07 5.77964297e-07 -2.97080329e-07] [ 7.39554408e-07 -5.77964297e-07 -2.97080329e-07] [-7.39554408e-07 -5.77964297e-07 -2.97080329e-07] [ 7.39554408e-07 5.77964297e-07 -2.97080329e-07] [ 4.10174620e-07 -5.09846820e-07 3.45243302e-07] [-4.10174620e-07 5.09846820e-07 3.45243302e-07] [ 4.10174620e-07 5.09846820e-07 3.45243302e-07] [-4.10174620e-07 -5.09846820e-07 3.45243302e-07] [ 6.61695723e-07 4.53129085e-07 -3.80485667e-07] [-6.61695723e-07 -4.53129085e-07 -3.80485667e-07] [ 6.61695723e-07 -4.53129085e-07 -3.80485667e-07] [-6.61695723e-07 4.53129085e-07 -3.80485667e-07] [ 2.44572593e-06 3.98505234e-08 -8.71987982e-07] [-2.44572593e-06 -3.98505234e-08 -8.71987982e-07] [ 2.44572593e-06 -3.98505234e-08 -8.71987982e-07] [-2.44572593e-06 3.98505234e-08 -8.71987982e-07] [ 2.64360361e-07 -1.12662652e-06 9.93483237e-07] [-2.64360361e-07 1.12662652e-06 9.93483237e-07] [ 2.64360361e-07 1.12662652e-06 9.93483237e-07] [-2.64360361e-07 -1.12662652e-06 9.93483237e-07] [-1.16555195e-06 8.91797006e-07 6.19604370e-08] [ 1.16555195e-06 -8.91797006e-07 6.19604370e-08] [-1.16555195e-06 -8.91797006e-07 6.19604370e-08] [ 1.16555195e-06 8.91797006e-07 6.19604370e-08] [-6.94773594e-07 -1.74590670e-06 -1.12032142e-07] [ 6.94773594e-07 1.74590670e-06 -1.12032142e-07] [-6.94773594e-07 1.74590670e-06 -1.12032142e-07] [ 6.94773594e-07 -1.74590670e-06 -1.12032142e-07] [ 4.57915806e-07 5.47384893e-07 -3.73293778e-07] [-4.57915806e-07 -5.47384893e-07 -3.73293778e-07] [ 4.57915806e-07 -5.47384893e-07 -3.73293778e-07] [-4.57915806e-07 5.47384893e-07 -3.73293778e-07]] stress = [ 5.76014172e-08 4.55672412e-08 -9.07295137e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -32.44878816174277 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0