element(s): ['Al', 'O'] AFLOW prototype label: A2B3_oC20_63_ac_cf Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.6768', '3.3414898', '2.6307158', '0.75399795', '0.10720354', '0.36568771', '0.077796453'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_AlO__SM_466046725502_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0.75399795 0.25 ] [0. 0.10720354 0.25 ] [0. 0.36568771 0.07779645]] spacegroup = 63 cell = [[2.6768, 0, 0], [0, 8.9445, 0], [0, 0, 7.0419]] ========================================= Step Time Energy fmax BFGS: 0 17:33:57 -631.636387 2.450067 BFGS: 1 17:33:57 -632.432476 2.181840 BFGS: 2 17:33:58 -632.995649 1.612119 BFGS: 3 17:33:58 -633.300158 1.104292 BFGS: 4 17:33:58 -633.482812 1.079080 BFGS: 5 17:33:58 -633.574064 0.767119 BFGS: 6 17:33:58 -633.648635 0.812173 BFGS: 7 17:33:58 -633.697279 0.867637 BFGS: 8 17:33:58 -633.761094 0.918637 BFGS: 9 17:33:58 -633.818498 0.942648 BFGS: 10 17:33:58 -633.875501 0.952176 BFGS: 11 17:33:59 -633.932180 0.954384 BFGS: 12 17:33:59 -633.988049 0.952823 BFGS: 13 17:33:59 -634.044781 0.949080 BFGS: 14 17:33:59 -634.101345 0.944065 BFGS: 15 17:33:59 -634.157431 0.938389 BFGS: 16 17:33:59 -634.212759 0.932227 BFGS: 17 17:34:00 -634.267081 0.925861 BFGS: 18 17:34:00 -634.320373 0.919378 BFGS: 19 17:34:00 -634.371928 0.912799 BFGS: 20 17:34:00 -634.422532 0.906227 BFGS: 21 17:34:00 -634.471941 0.899685 BFGS: 22 17:34:00 -634.519802 0.893155 BFGS: 23 17:34:01 -634.566699 0.886602 BFGS: 24 17:34:01 -634.612106 0.879949 BFGS: 25 17:34:01 -634.656356 0.873268 BFGS: 26 17:34:01 -634.699464 0.866565 BFGS: 27 17:34:01 -634.740226 0.859769 BFGS: 28 17:34:02 -634.780195 0.852801 BFGS: 29 17:34:02 -634.820188 0.845691 BFGS: 30 17:34:02 -634.859489 0.838380 BFGS: 31 17:34:02 -634.897757 0.830920 BFGS: 32 17:34:02 -634.935085 0.823296 BFGS: 33 17:34:02 -634.970520 0.815424 BFGS: 34 17:34:03 -635.007073 0.807362 BFGS: 35 17:34:03 -635.042489 0.799097 BFGS: 36 17:34:03 -635.075663 0.790502 BFGS: 37 17:34:03 -635.110108 0.781800 BFGS: 38 17:34:03 -635.143956 0.772815 BFGS: 39 17:34:04 -635.177397 0.763696 BFGS: 40 17:34:04 -635.209948 0.754458 BFGS: 41 17:34:04 -635.242442 0.744896 BFGS: 42 17:34:04 -635.273206 0.735089 BFGS: 43 17:34:04 -635.303194 0.725121 BFGS: 44 17:34:04 -635.334470 0.714909 BFGS: 45 17:34:05 -635.364909 0.704494 BFGS: 46 17:34:05 -635.394020 0.693916 BFGS: 47 17:34:05 -635.422763 0.683143 BFGS: 48 17:34:05 -635.452164 0.672240 BFGS: 49 17:34:05 -635.480587 0.661127 BFGS: 50 17:34:05 -635.509259 0.649897 BFGS: 51 17:34:06 -635.537606 0.638586 BFGS: 52 17:34:06 -635.565295 0.627001 BFGS: 53 17:34:06 -635.593015 0.615285 BFGS: 54 17:34:06 -635.620529 0.618557 BFGS: 55 17:34:06 -635.647383 0.633355 BFGS: 56 17:34:07 -635.673966 0.647343 BFGS: 57 17:34:07 -635.700384 0.660500 BFGS: 58 17:34:07 -635.726378 0.672868 BFGS: 59 17:34:07 -635.752112 0.684408 BFGS: 60 17:34:07 -635.777441 0.695166 BFGS: 61 17:34:07 -635.801436 0.705055 BFGS: 62 17:34:08 -635.826026 0.714167 BFGS: 63 17:34:08 -635.850154 0.722429 BFGS: 64 17:34:08 -635.874185 0.729867 BFGS: 65 17:34:08 -635.897035 0.736458 BFGS: 66 17:34:08 -635.920326 0.742246 BFGS: 67 17:34:09 -635.943152 0.747185 BFGS: 68 17:34:09 -635.965648 0.751297 BFGS: 69 17:34:09 -635.987802 0.754554 BFGS: 70 17:34:09 -636.009575 0.757001 BFGS: 71 17:34:09 -636.029552 0.758594 BFGS: 72 17:34:09 -636.050027 0.759319 BFGS: 73 17:34:10 -636.070726 0.759227 BFGS: 74 17:34:10 -636.090837 0.758277 BFGS: 75 17:34:10 -636.110782 0.756483 BFGS: 76 17:34:10 -636.130201 0.753847 BFGS: 77 17:34:10 -636.149318 0.750367 BFGS: 78 17:34:10 -636.168011 0.746038 BFGS: 79 17:34:11 -636.186168 0.740893 BFGS: 80 17:34:11 -636.204225 0.734821 BFGS: 81 17:34:11 -636.221539 0.727942 BFGS: 82 17:34:11 -636.238501 0.720201 BFGS: 83 17:34:11 -636.255083 0.711672 BFGS: 84 17:34:12 -636.271086 0.702220 BFGS: 85 17:34:12 -636.286888 0.691944 BFGS: 86 17:34:12 -636.301351 0.680817 BFGS: 87 17:34:12 -636.315600 0.668834 BFGS: 88 17:34:12 -636.329838 0.655969 BFGS: 89 17:34:13 -636.343619 0.642256 BFGS: 90 17:34:13 -636.357096 0.627633 BFGS: 91 17:34:13 -636.369662 0.612227 BFGS: 92 17:34:13 -636.381876 0.595868 BFGS: 93 17:34:13 -636.393821 0.578649 BFGS: 94 17:34:13 -636.403760 0.560506 BFGS: 95 17:34:14 -636.411904 0.541524 BFGS: 96 17:34:14 -636.422053 0.521514 BFGS: 97 17:34:14 -636.431794 0.500582 BFGS: 98 17:34:14 -636.440933 0.478632 BFGS: 99 17:34:14 -636.449497 0.455702 BFGS: 100 17:34:14 -636.456806 0.431680 BFGS: 101 17:34:15 -636.463924 0.406600 BFGS: 102 17:34:15 -636.470262 0.380347 BFGS: 103 17:34:15 -636.476315 0.352830 BFGS: 104 17:34:15 -636.481840 0.324031 BFGS: 105 17:34:15 -636.486718 0.293619 BFGS: 106 17:34:16 -636.489551 0.261610 BFGS: 107 17:34:16 -636.493027 0.227464 BFGS: 108 17:34:16 -636.495888 0.190913 BFGS: 109 17:34:16 -636.497958 0.150654 BFGS: 110 17:34:16 -636.499039 0.104907 BFGS: 111 17:34:16 -636.499483 0.070500 BFGS: 112 17:34:17 -636.499634 0.053462 BFGS: 113 17:34:17 -636.500321 0.022124 BFGS: 114 17:34:17 -636.500659 0.022215 BFGS: 115 17:34:17 -636.500675 0.015481 BFGS: 116 17:34:17 -636.500704 0.012366 BFGS: 117 17:34:17 -636.500731 0.012164 BFGS: 118 17:34:18 -636.500745 0.011426 BFGS: 119 17:34:18 -636.500820 0.010255 BFGS: 120 17:34:18 -636.500879 0.014335 BFGS: 121 17:34:18 -636.500908 0.016275 BFGS: 122 17:34:18 -636.500980 0.022839 BFGS: 123 17:34:18 -636.501247 0.021298 BFGS: 124 17:34:19 -636.501393 0.012549 BFGS: 125 17:34:19 -636.501386 0.004619 BFGS: 126 17:34:19 -636.501361 0.001560 BFGS: 127 17:34:19 -636.501346 0.000383 BFGS: 128 17:34:19 -636.501363 0.000111 BFGS: 129 17:34:19 -636.501366 0.000031 BFGS: 130 17:34:19 -636.501368 0.000024 BFGS: 131 17:34:20 -636.501353 0.000011 BFGS: 132 17:34:20 -636.501383 0.000002 BFGS: 133 17:34:20 -636.501385 0.000002 BFGS: 134 17:34:20 -636.501368 0.000003 BFGS: 135 17:34:20 -636.501369 0.000002 BFGS: 136 17:34:20 -636.501374 0.000001 BFGS: 137 17:34:21 -636.501362 0.000003 BFGS: 138 17:34:21 -636.501371 0.000016 BFGS: 139 17:34:21 -636.501362 0.000023 BFGS: 140 17:34:21 -636.501376 0.000005 BFGS: 141 17:34:21 -636.501363 0.000008 BFGS: 142 17:34:21 -636.501371 0.000002 BFGS: 143 17:34:22 -636.501378 0.000003 BFGS: 144 17:34:22 -636.501394 0.000002 BFGS: 145 17:34:22 -636.501364 0.000003 BFGS: 146 17:34:22 -636.501376 0.000006 BFGS: 147 17:34:22 -636.501374 0.000002 BFGS: 148 17:34:22 -636.501373 0.000003 BFGS: 149 17:34:23 -636.501374 0.000001 BFGS: 150 17:34:23 -636.501374 0.000002 BFGS: 151 17:34:23 -636.501382 0.000004 BFGS: 152 17:34:23 -636.501390 0.000025 BFGS: 153 17:34:23 -636.501389 0.000005 BFGS: 154 17:34:23 -636.501380 0.000002 BFGS: 155 17:34:24 -636.501370 0.000015 BFGS: 156 17:34:24 -636.501378 0.000002 BFGS: 157 17:34:24 -636.501380 0.000001 BFGS: 158 17:34:24 -636.501362 0.000002 BFGS: 159 17:34:24 -636.501373 0.000002 BFGS: 160 17:34:25 -636.501368 0.000003 BFGS: 161 17:34:25 -636.501388 0.000001 BFGS: 162 17:34:25 -636.501390 0.000004 BFGS: 163 17:34:25 -636.501369 0.000015 BFGS: 164 17:34:25 -636.501381 0.000041 BFGS: 165 17:34:25 -636.501367 0.000004 BFGS: 166 17:34:26 -636.501377 0.000002 BFGS: 167 17:34:26 -636.501378 0.000001 BFGS: 168 17:34:26 -636.501361 0.000015 BFGS: 169 17:34:26 -636.501353 0.000006 BFGS: 170 17:34:26 -636.501377 0.000001 BFGS: 171 17:34:27 -636.501373 0.000002 BFGS: 172 17:34:27 -636.501378 0.000001 BFGS: 173 17:34:27 -636.501372 0.000001 BFGS: 174 17:34:27 -636.501377 0.000001 BFGS: 175 17:34:27 -636.501345 0.000014 BFGS: 176 17:34:27 -636.501357 0.000002 BFGS: 177 17:34:28 -636.501364 0.000002 BFGS: 178 17:34:28 -636.501364 0.000003 BFGS: 179 17:34:28 -636.501364 0.000001 BFGS: 180 17:34:28 -636.501347 0.000014 BFGS: 181 17:34:28 -636.501361 0.000002 BFGS: 182 17:34:28 -636.501365 0.000001 BFGS: 183 17:34:29 -636.501361 0.000002 BFGS: 184 17:34:29 -636.501364 0.000001 BFGS: 185 17:34:29 -636.501363 0.000001 BFGS: 186 17:34:29 -636.501361 0.000001 BFGS: 187 17:34:29 -636.501364 0.000001 BFGS: 188 17:34:30 -636.501363 0.000001 BFGS: 189 17:34:30 -636.501350 0.000014 BFGS: 190 17:34:30 -636.501361 0.000002 BFGS: 191 17:34:30 -636.501361 0.000001 BFGS: 192 17:34:30 -636.501364 0.000001 BFGS: 193 17:34:30 -636.501348 0.000014 BFGS: 194 17:34:31 -636.501346 0.000014 BFGS: 195 17:34:31 -636.501361 0.000001 BFGS: 196 17:34:31 -636.501364 0.000001 BFGS: 197 17:34:31 -636.501361 0.000002 BFGS: 198 17:34:31 -636.501366 0.000001 BFGS: 199 17:34:31 -636.501361 0.000002 BFGS: 200 17:34:32 -636.501364 0.000001 BFGS: 201 17:34:32 -636.501361 0.000002 BFGS: 202 17:34:32 -636.501352 0.000014 BFGS: 203 17:34:32 -636.501361 0.000002 BFGS: 204 17:34:32 -636.501361 0.000002 BFGS: 205 17:34:32 -636.501361 0.000002 BFGS: 206 17:34:33 -636.501364 0.000001 BFGS: 207 17:34:33 -636.501361 0.000002 BFGS: 208 17:34:33 -636.501364 0.000001 BFGS: 209 17:34:33 -636.501360 0.000002 BFGS: 210 17:34:33 -636.501350 0.000014 BFGS: 211 17:34:33 -636.501361 0.000002 BFGS: 212 17:34:34 -636.501361 0.000002 BFGS: 213 17:34:34 -636.501364 0.000001 BFGS: 214 17:34:34 -636.501360 0.000002 BFGS: 215 17:34:34 -636.501364 0.000001 BFGS: 216 17:34:34 -636.501360 0.000002 BFGS: 217 17:34:35 -636.501364 0.000002 BFGS: 218 17:34:35 -636.501361 0.000002 BFGS: 219 17:34:35 -636.501366 0.000001 BFGS: 220 17:34:35 -636.501347 0.000014 BFGS: 221 17:34:35 -636.501347 0.000014 BFGS: 222 17:34:35 -636.501363 0.000002 BFGS: 223 17:34:36 -636.501361 0.000002 BFGS: 224 17:34:36 -636.501361 0.000002 BFGS: 225 17:34:36 -636.501364 0.000002 BFGS: 226 17:34:36 -636.501360 0.000002 BFGS: 227 17:34:36 -636.501364 0.000002 BFGS: 228 17:34:36 -636.501360 0.000002 BFGS: 229 17:34:37 -636.501364 0.000002 BFGS: 230 17:34:37 -636.501360 0.000002 BFGS: 231 17:34:37 -636.501364 0.000002 BFGS: 232 17:34:37 -636.501360 0.000002 BFGS: 233 17:34:37 -636.501364 0.000002 BFGS: 234 17:34:37 -636.501360 0.000002 BFGS: 235 17:34:38 -636.501350 0.000014 BFGS: 236 17:34:38 -636.501360 0.000002 BFGS: 237 17:34:38 -636.501347 0.000014 BFGS: 238 17:34:38 -636.501363 0.000002 BFGS: 239 17:34:38 -636.501361 0.000002 BFGS: 240 17:34:39 -636.501361 0.000002 BFGS: 241 17:34:39 -636.501350 0.000014 BFGS: 242 17:34:39 -636.501361 0.000002 BFGS: 243 17:34:39 -636.501361 0.000002 BFGS: 244 17:34:39 -636.501363 0.000002 BFGS: 245 17:34:39 -636.501360 0.000002 BFGS: 246 17:34:40 -636.501362 0.000002 BFGS: 247 17:34:40 -636.501360 0.000002 BFGS: 248 17:34:40 -636.501362 0.000002 BFGS: 249 17:34:40 -636.501360 0.000002 BFGS: 250 17:34:40 -636.501363 0.000002 BFGS: 251 17:34:40 -636.501360 0.000002 BFGS: 252 17:34:41 -636.501363 0.000002 BFGS: 253 17:34:41 -636.501360 0.000002 BFGS: 254 17:34:41 -636.501364 0.000002 BFGS: 255 17:34:41 -636.501360 0.000002 BFGS: 256 17:34:41 -636.501364 0.000002 BFGS: 257 17:34:41 -636.501360 0.000002 BFGS: 258 17:34:42 -636.501364 0.000002 BFGS: 259 17:34:42 -636.501360 0.000002 BFGS: 260 17:34:42 -636.501364 0.000001 BFGS: 261 17:34:42 -636.501360 0.000002 BFGS: 262 17:34:42 -636.501364 0.000001 BFGS: 263 17:34:42 -636.501360 0.000002 BFGS: 264 17:34:43 -636.501364 0.000001 BFGS: 265 17:34:43 -636.501360 0.000002 BFGS: 266 17:34:43 -636.501364 0.000001 BFGS: 267 17:34:43 -636.501360 0.000002 BFGS: 268 17:34:43 -636.501364 0.000001 BFGS: 269 17:34:44 -636.501360 0.000002 BFGS: 270 17:34:44 -636.501364 0.000001 BFGS: 271 17:34:44 -636.501360 0.000002 BFGS: 272 17:34:44 -636.501364 0.000001 BFGS: 273 17:34:44 -636.501360 0.000002 BFGS: 274 17:34:44 -636.501364 0.000001 BFGS: 275 17:34:45 -636.501360 0.000002 BFGS: 276 17:34:45 -636.501361 0.000001 BFGS: 277 17:34:45 -636.501364 0.000001 BFGS: 278 17:34:45 -636.501360 0.000001 BFGS: 279 17:34:45 -636.501364 0.000001 BFGS: 280 17:34:45 -636.501360 0.000002 BFGS: 281 17:34:46 -636.501361 0.000001 BFGS: 282 17:34:46 -636.501364 0.000001 BFGS: 283 17:34:46 -636.501347 0.000014 BFGS: 284 17:34:46 -636.501348 0.000014 BFGS: 285 17:34:46 -636.501363 0.000001 BFGS: 286 17:34:46 -636.501347 0.000014 BFGS: 287 17:34:47 -636.501361 0.000001 BFGS: 288 17:34:47 -636.501364 0.000001 BFGS: 289 17:34:47 -636.501361 0.000002 BFGS: 290 17:34:47 -636.501360 0.000002 BFGS: 291 17:34:47 -636.501364 0.000001 BFGS: 292 17:34:47 -636.501360 0.000002 BFGS: 293 17:34:48 -636.501350 0.000014 BFGS: 294 17:34:48 -636.501361 0.000002 BFGS: 295 17:34:48 -636.501361 0.000001 BFGS: 296 17:34:48 -636.501363 0.000001 BFGS: 297 17:34:48 -636.501360 0.000002 BFGS: 298 17:34:49 -636.501364 0.000001 BFGS: 299 17:34:49 -636.501360 0.000002 BFGS: 300 17:34:49 -636.501364 0.000001 BFGS: 301 17:34:49 -636.501346 0.000014 BFGS: 302 17:34:49 -636.501361 0.000002 BFGS: 303 17:34:49 -636.501364 0.000001 BFGS: 304 17:34:50 -636.501360 0.000002 BFGS: 305 17:34:50 -636.501364 0.000001 BFGS: 306 17:34:50 -636.501360 0.000002 BFGS: 307 17:34:50 -636.501364 0.000001 BFGS: 308 17:34:50 -636.501360 0.000002 BFGS: 309 17:34:51 -636.501350 0.000014 BFGS: 310 17:34:51 -636.501361 0.000002 BFGS: 311 17:34:51 -636.501361 0.000002 BFGS: 312 17:34:51 -636.501349 0.000014 BFGS: 313 17:34:51 -636.501360 0.000002 BFGS: 314 17:34:51 -636.501361 0.000002 BFGS: 315 17:34:52 -636.501349 0.000014 BFGS: 316 17:34:52 -636.501360 0.000002 BFGS: 317 17:34:52 -636.501361 0.000002 BFGS: 318 17:34:52 -636.501362 0.000002 BFGS: 319 17:34:52 -636.501360 0.000002 BFGS: 320 17:34:52 -636.501363 0.000002 BFGS: 321 17:34:53 -636.501359 0.000002 BFGS: 322 17:34:53 -636.501363 0.000002 BFGS: 323 17:34:53 -636.501359 0.000002 BFGS: 324 17:34:53 -636.501363 0.000002 BFGS: 325 17:34:53 -636.501359 0.000002 BFGS: 326 17:34:54 -636.501363 0.000002 BFGS: 327 17:34:54 -636.501360 0.000002 BFGS: 328 17:34:54 -636.501350 0.000014 BFGS: 329 17:34:54 -636.501347 0.000014 BFGS: 330 17:34:54 -636.501347 0.000014 BFGS: 331 17:34:54 -636.501359 0.000002 BFGS: 332 17:34:55 -636.501359 0.000002 BFGS: 333 17:34:55 -636.501350 0.000014 BFGS: 334 17:34:55 -636.501360 0.000002 BFGS: 335 17:34:55 -636.501359 0.000002 BFGS: 336 17:34:55 -636.501362 0.000002 BFGS: 337 17:34:55 -636.501359 0.000002 BFGS: 338 17:34:56 -636.501362 0.000002 BFGS: 339 17:34:56 -636.501359 0.000002 BFGS: 340 17:34:56 -636.501362 0.000002 BFGS: 341 17:34:56 -636.501359 0.000002 BFGS: 342 17:34:56 -636.501362 0.000002 BFGS: 343 17:34:56 -636.501359 0.000002 BFGS: 344 17:34:57 -636.501346 0.000014 BFGS: 345 17:34:57 -636.501362 0.000002 BFGS: 346 17:34:57 -636.501359 0.000002 BFGS: 347 17:34:57 -636.501359 0.000002 BFGS: 348 17:34:57 -636.501363 0.000002 BFGS: 349 17:34:58 -636.501359 0.000002 BFGS: 350 17:34:58 -636.501362 0.000002 BFGS: 351 17:34:58 -636.501359 0.000002 BFGS: 352 17:34:58 -636.501362 0.000002 BFGS: 353 17:34:58 -636.501359 0.000002 BFGS: 354 17:34:58 -636.501359 0.000002 BFGS: 355 17:34:59 -636.501363 0.000002 BFGS: 356 17:34:59 -636.501359 0.000002 BFGS: 357 17:34:59 -636.501362 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-636.501373 0.000002 BFGS: 9987 18:02:25 -636.501377 0.000002 BFGS: 9988 18:02:26 -636.501380 0.000002 BFGS: 9989 18:02:26 -636.501375 0.000002 BFGS: 9990 18:02:26 -636.501373 0.000002 BFGS: 9991 18:02:26 -636.501383 0.000002 BFGS: 9992 18:02:26 -636.501371 0.000002 BFGS: 9993 18:02:26 -636.501383 0.000002 BFGS: 9994 18:02:26 -636.501373 0.000002 BFGS: 9995 18:02:26 -636.501370 0.000014 BFGS: 9996 18:02:26 -636.501373 0.000002 BFGS: 9997 18:02:26 -636.501377 0.000002 BFGS: 9998 18:02:27 -636.501380 0.000002 BFGS: 9999 18:02:27 -636.501375 0.000002 BFGS: 10000 18:02:27 -636.501373 0.000002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0107776524104215e-06 eV/Angstrom Maximum stress component: 1.413852049197999e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.25491018e-35 8.20708361e-01 2.50000000e-01] [2.59840201e-35 1.79291639e-01 7.50000000e-01] [5.00000000e-01 3.20708361e-01 2.50000000e-01] [5.00000000e-01 6.79291639e-01 7.50000000e-01] [6.66393160e-36 2.32585885e-01 2.50000000e-01] [1.28515083e-35 7.67414115e-01 7.50000000e-01] [5.00000000e-01 7.32585885e-01 2.50000000e-01] [5.00000000e-01 2.67414115e-01 7.50000000e-01] [0.00000000e+00 4.28246292e-01 9.63596346e-02] [0.00000000e+00 5.71753708e-01 5.96359635e-01] [0.00000000e+00 4.28246292e-01 4.03640365e-01] [0.00000000e+00 5.71753708e-01 9.03640365e-01] [5.00000000e-01 9.28246292e-01 9.63596346e-02] [5.00000000e-01 7.17537084e-02 5.96359635e-01] [5.00000000e-01 9.28246292e-01 4.03640365e-01] [5.00000000e-01 7.17537084e-02 9.03640365e-01]] cellpar = Cell([[2.6442047288351636, 1.796087978525016e-35, 0.0], [6.517102743971672e-35, 10.635630741745734, 0.0], [0.0, 0.0, 8.844540920437767]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.27366597e-42 -2.07856796e-07 0.00000000e+00] [ 1.27366597e-42 2.07856796e-07 0.00000000e+00] [-1.27366597e-42 -2.07856796e-07 0.00000000e+00] [ 1.27366597e-42 2.07856796e-07 0.00000000e+00] [-6.19365412e-42 -1.01077765e-06 0.00000000e+00] [ 6.19365412e-42 1.01077765e-06 0.00000000e+00] [-6.19365412e-42 -1.01077765e-06 0.00000000e+00] [ 6.19365412e-42 1.01077765e-06 0.00000000e+00] [ 4.45908911e-42 7.27704121e-07 6.47281050e-08] [-4.45908911e-42 -7.27704121e-07 6.47281050e-08] [ 4.45908911e-42 7.27704121e-07 -6.47281050e-08] [-4.45908911e-42 -7.27704121e-07 -6.47281050e-08] [ 4.45908911e-42 7.27704121e-07 6.47281050e-08] [-4.45908911e-42 -7.27704121e-07 6.47281050e-08] [ 4.45908911e-42 7.27704121e-07 -6.47281050e-08] [-4.45908911e-42 -7.27704121e-07 -6.47281050e-08]] stress = [-1.41385205e-07 -3.30057126e-08 -1.60355343e-08 0.00000000e+00 0.00000000e+00 -2.40567244e-42] energy per atom = -31.82506866749829 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0