element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', '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: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 19:44:37 -459.434264 1.350839 BFGS: 1 19:44:37 -459.846498 0.971777 BFGS: 2 19:44:37 -460.346803 0.825703 BFGS: 3 19:44:37 -460.448530 0.812381 BFGS: 4 19:44:37 -460.688094 0.783686 BFGS: 5 19:44:37 -460.875854 0.758698 BFGS: 6 19:44:38 -461.030211 0.736626 BFGS: 7 19:44:38 -461.162798 0.716834 BFGS: 8 19:44:38 -461.279747 0.698768 BFGS: 9 19:44:38 -461.384341 0.681989 BFGS: 10 19:44:38 -461.478479 0.666164 BFGS: 11 19:44:38 -461.563448 0.651043 BFGS: 12 19:44:38 -461.640347 0.636436 BFGS: 13 19:44:38 -461.710314 0.622194 BFGS: 14 19:44:38 -461.774605 0.608200 BFGS: 15 19:44:38 -461.834561 0.594361 BFGS: 16 19:44:38 -461.891507 0.580555 BFGS: 17 19:44:38 -461.946625 0.566680 BFGS: 18 19:44:38 -462.000902 0.552822 BFGS: 19 19:44:39 -462.055058 0.538941 BFGS: 20 19:44:39 -462.109582 0.525020 BFGS: 21 19:44:39 -462.164768 0.511056 BFGS: 22 19:44:39 -462.220765 0.497048 BFGS: 23 19:44:39 -462.277616 0.483001 BFGS: 24 19:44:39 -462.335294 0.468919 BFGS: 25 19:44:39 -462.393724 0.454811 BFGS: 26 19:44:39 -462.452797 0.440681 BFGS: 27 19:44:39 -462.512385 0.426538 BFGS: 28 19:44:39 -462.572342 0.412387 BFGS: 29 19:44:39 -462.634272 0.399760 BFGS: 30 19:44:40 -462.694947 0.385756 BFGS: 31 19:44:40 -462.755650 0.371754 BFGS: 32 19:44:40 -462.816247 0.357783 BFGS: 33 19:44:40 -462.876573 0.343849 BFGS: 34 19:44:41 -462.936459 0.329956 BFGS: 35 19:44:42 -462.995742 0.316475 BFGS: 36 19:44:42 -463.054257 0.313874 BFGS: 37 19:44:43 -463.111842 0.310088 BFGS: 38 19:44:43 -463.168341 0.305194 BFGS: 39 19:44:44 -463.223603 0.299264 BFGS: 40 19:44:45 -463.277470 0.292367 BFGS: 41 19:44:46 -463.329809 0.284547 BFGS: 42 19:44:47 -463.380491 0.275861 BFGS: 43 19:44:47 -463.429385 0.266372 BFGS: 44 19:44:48 -463.476371 0.256134 BFGS: 45 19:44:49 -463.521338 0.245200 BFGS: 46 19:44:49 -463.564181 0.233617 BFGS: 47 19:44:50 -463.604807 0.221429 BFGS: 48 19:44:51 -463.643128 0.208680 BFGS: 49 19:44:51 -463.679067 0.195406 BFGS: 50 19:44:52 -463.712553 0.181646 BFGS: 51 19:44:52 -463.743523 0.167432 BFGS: 52 19:44:52 -463.771922 0.152798 BFGS: 53 19:44:53 -463.797701 0.137774 BFGS: 54 19:44:54 -463.820821 0.122395 BFGS: 55 19:44:54 -463.841247 0.106697 BFGS: 56 19:44:55 -463.858953 0.095367 BFGS: 57 19:44:55 -463.877465 0.137571 BFGS: 58 19:44:56 -463.914016 0.197123 BFGS: 59 19:44:56 -463.941058 0.169750 BFGS: 60 19:44:56 -463.960661 0.149689 BFGS: 61 19:44:57 -463.976545 0.152311 BFGS: 62 19:44:58 -463.990792 0.155332 BFGS: 63 19:44:58 -464.004663 0.159859 BFGS: 64 19:44:59 -464.018927 0.165558 BFGS: 65 19:44:59 -464.034917 0.172414 BFGS: 66 19:45:00 -464.054185 0.180708 BFGS: 67 19:45:00 -464.078601 0.191111 BFGS: 68 19:45:01 -464.110422 0.204351 BFGS: 69 19:45:01 -464.151971 0.220806 BFGS: 70 19:45:02 -464.204658 0.240092 BFGS: 71 19:45:02 -464.267353 0.260736 BFGS: 72 19:45:03 -464.335252 0.280163 BFGS: 73 19:45:04 -464.403502 0.294178 BFGS: 74 19:45:04 -464.466798 0.307445 BFGS: 75 19:45:05 -464.520461 0.312313 BFGS: 76 19:45:05 -464.569972 0.333284 BFGS: 77 19:45:06 -464.613118 0.322557 BFGS: 78 19:45:06 -464.658583 0.309096 BFGS: 79 19:45:07 -464.697267 0.294715 BFGS: 80 19:45:07 -464.730395 0.316114 BFGS: 81 19:45:08 -464.759936 0.329612 BFGS: 82 19:45:08 -464.787121 0.332524 BFGS: 83 19:45:08 -464.812930 0.346351 BFGS: 84 19:45:09 -464.838430 0.369532 BFGS: 85 19:45:09 -464.865855 0.387795 BFGS: 86 19:45:10 -464.893629 0.388902 BFGS: 87 19:45:10 -464.921015 0.296162 BFGS: 88 19:45:11 -464.944199 0.263745 BFGS: 89 19:45:11 -464.957748 0.236882 BFGS: 90 19:45:12 -464.984874 0.198125 BFGS: 91 19:45:12 -464.998123 0.202453 BFGS: 92 19:45:13 -465.009262 0.186212 BFGS: 93 19:45:14 -465.034770 0.238935 BFGS: 94 19:45:14 -465.043392 0.242508 BFGS: 95 19:45:15 -465.056869 0.235991 BFGS: 96 19:45:16 -465.066355 0.250147 BFGS: 97 19:45:16 -465.073694 0.261166 BFGS: 98 19:45:17 -465.080442 0.268706 BFGS: 99 19:45:17 -465.087334 0.270243 BFGS: 100 19:45:18 -465.094284 0.260636 BFGS: 101 19:45:18 -465.099618 0.240818 BFGS: 102 19:45:19 -465.104183 0.293495 BFGS: 103 19:45:20 -465.107670 0.271240 BFGS: 104 19:45:20 -465.110951 0.276841 BFGS: 105 19:45:21 -465.122528 0.302433 BFGS: 106 19:45:21 -465.128481 0.312350 BFGS: 107 19:45:22 -465.134554 0.313882 BFGS: 108 19:45:22 -465.141312 0.310157 BFGS: 109 19:45:23 -465.148549 0.303127 BFGS: 110 19:45:23 -465.156011 0.294340 BFGS: 111 19:45:23 -465.163549 0.284933 BFGS: 112 19:45:24 -465.171102 0.283723 BFGS: 113 19:45:24 -465.178647 0.282644 BFGS: 114 19:45:25 -465.186172 0.280780 BFGS: 115 19:45:26 -465.193660 0.278288 BFGS: 116 19:45:26 -465.201092 0.275338 BFGS: 117 19:45:26 -465.208447 0.272113 BFGS: 118 19:45:27 -465.215707 0.268798 BFGS: 119 19:45:27 -465.222855 0.265580 BFGS: 120 19:45:28 -465.229882 0.262636 BFGS: 121 19:45:28 -465.236784 0.260097 BFGS: 122 19:45:28 -465.243572 0.258445 BFGS: 123 19:45:29 -465.250231 0.257696 BFGS: 124 19:45:29 -465.256766 0.257780 BFGS: 125 19:45:30 -465.263214 0.258865 BFGS: 126 19:45:31 -465.269605 0.261018 BFGS: 127 19:45:31 -465.275968 0.264262 BFGS: 128 19:45:31 -465.282333 0.268587 BFGS: 129 19:45:32 -465.288734 0.273943 BFGS: 130 19:45:32 -465.295203 0.280249 BFGS: 131 19:45:33 -465.301774 0.287394 BFGS: 132 19:45:34 -465.308477 0.295236 BFGS: 133 19:45:35 -465.315346 0.303608 BFGS: 134 19:45:35 -465.322409 0.312317 BFGS: 135 19:45:36 -465.329693 0.321146 BFGS: 136 19:45:36 -465.337219 0.329851 BFGS: 137 19:45:37 -465.345001 0.338138 BFGS: 138 19:45:37 -465.353069 0.345763 BFGS: 139 19:45:37 -465.361440 0.352353 BFGS: 140 19:45:38 -465.370085 0.357448 BFGS: 141 19:45:38 -465.378970 0.360629 BFGS: 142 19:45:39 -465.388035 0.361272 BFGS: 143 19:45:39 -465.397210 0.358584 BFGS: 144 19:45:39 -465.406439 0.352245 BFGS: 145 19:45:40 -465.415517 0.341076 BFGS: 146 19:45:41 -465.424252 0.323462 BFGS: 147 19:45:41 -465.432456 0.296175 BFGS: 148 19:45:41 -465.438736 0.265044 BFGS: 149 19:45:42 -465.443807 0.237617 BFGS: 150 19:45:42 -465.447792 0.218743 BFGS: 151 19:45:43 -465.450139 0.214847 BFGS: 152 19:45:43 -465.452427 0.216942 BFGS: 153 19:45:43 -465.454550 0.219934 BFGS: 154 19:45:44 -465.456427 0.221025 BFGS: 155 19:45:44 -465.458052 0.219147 BFGS: 156 19:45:44 -465.458877 0.216451 BFGS: 157 19:45:45 -465.459759 0.213572 BFGS: 158 19:45:45 -465.460210 0.213296 BFGS: 159 19:45:46 -465.460496 0.214262 BFGS: 160 19:45:46 -465.460704 0.215334 BFGS: 161 19:45:47 -465.460957 0.216171 BFGS: 162 19:45:47 -465.461223 0.215843 BFGS: 163 19:45:47 -465.461424 0.214007 BFGS: 164 19:45:48 -465.461519 0.211889 BFGS: 165 19:45:48 -465.461570 0.210078 BFGS: 166 19:45:50 -465.461606 0.208204 BFGS: 167 19:45:51 -465.461635 0.207760 BFGS: 168 19:45:52 -465.461657 0.209292 BFGS: 169 19:45:52 -465.461669 0.210695 BFGS: 170 19:45:52 -465.461676 0.211727 BFGS: 171 19:45:53 -465.461680 0.212375 BFGS: 172 19:45:53 -465.461683 0.212763 BFGS: 173 19:45:54 -465.461686 0.212837 BFGS: 174 19:45:54 -465.461688 0.212592 BFGS: 175 19:45:55 -465.461690 0.212233 BFGS: 176 19:45:55 -465.461691 0.211911 BFGS: 177 19:45:55 -465.461691 0.211687 BFGS: 178 19:45:56 -465.461692 0.211589 BFGS: 179 19:45:56 -465.461692 0.211601 BFGS: 180 19:45:57 -465.461692 0.211654 BFGS: 181 19:45:58 -465.461692 0.211699 BFGS: 182 19:45:59 -465.461692 0.211712 BFGS: 183 19:46:01 -465.461692 0.211692 BFGS: 184 19:46:02 -465.461692 0.211655 BFGS: 185 19:46:03 -465.461692 0.211618 BFGS: 186 19:46:04 -465.461692 0.211588 BFGS: 187 19:46:05 -465.461692 0.211568 BFGS: 188 19:46:08 -465.461692 0.211559 BFGS: 189 19:46:11 -465.461692 0.211560 BFGS: 190 19:46:12 -465.461692 0.211566 BFGS: 191 19:46:20 -465.461692 0.211574 BFGS: 192 19:46:22 -465.461692 0.211579 BFGS: 193 19:46:33 -465.461692 0.211584 BFGS: 194 19:46:43 -465.461692 0.211586 BFGS: 195 19:46:49 -465.461692 0.211588 BFGS: 196 19:46:59 -465.461692 0.211587 BFGS: 197 19:47:12 -465.461692 0.211586 BFGS: 198 19:47:24 -465.461692 0.211585 BFGS: 199 19:47:35 -465.461692 0.211584 BFGS: 200 19:47:42 -465.461692 0.211584 BFGS: 201 19:47:55 -465.461692 0.211584 BFGS: 202 19:48:04 -465.461692 0.211584 BFGS: 203 19:48:13 -465.461692 0.211585 BFGS: 204 19:48:17 -465.461692 0.211585 BFGS: 205 19:48:25 -465.461692 0.211585 BFGS: 206 19:48:31 -465.461692 0.211585 BFGS: 207 19:48:32 -465.461692 0.211585 BFGS: 208 19:48:32 -465.461692 0.211585 BFGS: 209 19:48:34 -465.461692 0.211585 BFGS: 210 19:48:39 -465.461692 0.211585 BFGS: 211 19:48:41 -465.461692 0.211585 BFGS: 212 19:48:42 -465.461692 0.211585 BFGS: 213 19:48:46 -465.461692 0.211585 BFGS: 214 19:48:48 -465.461692 0.211585 BFGS: 215 19:48:55 -465.461692 0.211585 BFGS: 216 19:48:56 -465.461692 0.211585 BFGS: 217 19:49:02 -465.461692 0.211585 BFGS: 218 19:49:02 -465.461692 0.211585 BFGS: 219 19:49:06 -465.461692 0.211585 BFGS: 220 19:49:08 -465.461692 0.211585 BFGS: 221 19:49:12 -465.461692 0.211585 BFGS: 222 19:49:16 -465.461692 0.211585 BFGS: 223 19:49:16 -465.461692 0.211585 BFGS: 224 19:49:17 -465.461692 0.211585 BFGS: 225 19:49:18 -465.461692 0.211585 BFGS: 226 19:49:19 -465.461692 0.211585 BFGS: 227 19:49:20 -465.461692 0.211585 BFGS: 228 19:49:23 -465.461692 0.211585 BFGS: 229 19:49:23 -465.461692 0.211585 BFGS: 230 19:49:24 -465.461692 0.211585 BFGS: 231 19:49:24 -465.461692 0.211585 BFGS: 232 19:49:25 -465.461692 0.211585 BFGS: 233 19:49:25 -465.461692 0.211585 BFGS: 234 19:49:26 -465.461692 0.211585 BFGS: 235 19:49:26 -465.461692 0.211585 BFGS: 236 19:49:27 -465.461692 0.211585 BFGS: 237 19:49:27 -465.461692 0.211585 BFGS: 238 19:49:28 -465.461692 0.211585 BFGS: 239 19:49:29 -465.461692 0.211585 BFGS: 240 19:49:30 -465.461692 0.211585 BFGS: 241 19:49:31 -465.461692 0.211585 BFGS: 242 19:49:31 -465.461692 0.211585 BFGS: 243 19:49:32 -465.461692 0.211585 BFGS: 244 19:49:32 -465.461692 0.211585 BFGS: 245 19:49:32 -465.461692 0.211585 BFGS: 246 19:49:33 -465.461692 0.211585 BFGS: 247 19:49:33 -465.461692 0.211585 BFGS: 248 19:49:34 -465.461692 0.211585 BFGS: 249 19:49:35 -465.461692 0.211585 BFGS: 250 19:49:35 -465.461692 0.211585 BFGS: 251 19:49:35 -465.461692 0.211585 BFGS: 252 19:49:36 -465.461692 0.211585 BFGS: 253 19:49:36 -465.461692 0.211585 BFGS: 254 19:49:37 -465.461692 0.211585 BFGS: 255 19:49:37 -465.461692 0.211585 BFGS: 256 19:49:37 -465.461692 0.211585 BFGS: 257 19:49:38 -465.461692 0.211585 BFGS: 258 19:49:38 -465.461692 0.211585 BFGS: 259 19:49:39 -465.461692 0.211585 BFGS: 260 19:49:39 -465.461692 0.211585 BFGS: 261 19:49:40 -465.461692 0.211585 BFGS: 262 19:49:40 -465.461692 0.211585 BFGS: 263 19:49:41 -465.461692 0.211585 BFGS: 264 19:49:41 -465.461692 0.211585 BFGS: 265 19:49:42 -465.461692 0.211585 BFGS: 266 19:49:42 -465.461692 0.211585 BFGS: 267 19:49:43 -465.461692 0.211585 BFGS: 268 19:49:43 -465.461692 0.211585 BFGS: 269 19:49:44 -465.461692 0.211585 BFGS: 270 19:49:45 -465.461692 0.211585 BFGS: 271 19:49:45 -465.461692 0.211585 BFGS: 272 19:49:45 -465.461692 0.211585 BFGS: 273 19:49:46 -465.461692 0.211585 BFGS: 274 19:49:46 -465.461692 0.211585 BFGS: 275 19:49:47 -465.461692 0.211585 BFGS: 276 19:49:48 -465.461692 0.211585 BFGS: 277 19:49:48 -465.461692 0.211585 BFGS: 278 19:49:49 -465.461692 0.211585 BFGS: 279 19:49:50 -465.461692 0.211585 BFGS: 280 19:49:51 -465.461692 0.211585 BFGS: 281 19:49:53 -465.461692 0.211585 BFGS: 282 19:49:54 -465.461692 0.211585 BFGS: 283 19:49:55 -465.461692 0.211585 BFGS: 284 19:49:55 -465.461692 0.211585 BFGS: 285 19:49:56 -465.461692 0.211585 BFGS: 286 19:49:57 -465.461692 0.211585 BFGS: 287 19:49:57 -465.461692 0.211585 BFGS: 288 19:49:59 -465.461692 0.211585 BFGS: 289 19:49:59 -465.461692 0.211585 BFGS: 290 19:50:00 -465.461692 0.211585 BFGS: 291 19:50:01 -465.461692 0.211585 BFGS: 292 19:50:01 -465.461692 0.211585 BFGS: 293 19:50:02 -465.461692 0.211585 BFGS: 294 19:50:02 -465.461692 0.211585 BFGS: 295 19:50:04 -465.461692 0.211585 BFGS: 296 19:50:05 -465.461692 0.211585 BFGS: 297 19:50:06 -465.461692 0.211585 BFGS: 298 19:50:07 -465.461692 0.211585 BFGS: 299 19:50:07 -465.461692 0.211585 BFGS: 300 19:50:08 -465.461692 0.211585 BFGS: 301 19:50:09 -465.461692 0.211585 BFGS: 302 19:50:09 -465.461692 0.211585 BFGS: 303 19:50:11 -465.461692 0.211585 BFGS: 304 19:50:12 -465.461692 0.211585 BFGS: 305 19:50:13 -465.461692 0.211585 BFGS: 306 19:50:15 -465.461692 0.211585 BFGS: 307 19:50:16 -465.461692 0.211585 BFGS: 308 19:50:20 -465.461692 0.211585 BFGS: 309 19:50:21 -465.461692 0.211585 BFGS: 310 19:50:22 -465.461692 0.211585 BFGS: 311 19:50:23 -465.461692 0.211585 BFGS: 312 19:50:24 -465.461692 0.211585 BFGS: 313 19:50:25 -465.461692 0.211585 BFGS: 314 19:50:26 -465.461692 0.211585 BFGS: 315 19:50:26 -465.461692 0.211585 BFGS: 316 19:50:27 -465.461692 0.211585 BFGS: 317 19:50:29 -465.461692 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-465.461692 0.211585 BFGS: 9948 20:46:07 -465.461692 0.211585 BFGS: 9949 20:46:07 -465.461692 0.211585 BFGS: 9950 20:46:07 -465.461692 0.211585 BFGS: 9951 20:46:08 -465.461692 0.211585 BFGS: 9952 20:46:11 -465.461692 0.211585 BFGS: 9953 20:46:12 -465.461692 0.211585 BFGS: 9954 20:46:13 -465.461692 0.211585 BFGS: 9955 20:46:14 -465.461692 0.211585 BFGS: 9956 20:46:14 -465.461692 0.211585 BFGS: 9957 20:46:14 -465.461692 0.211585 BFGS: 9958 20:46:15 -465.461692 0.211585 BFGS: 9959 20:46:16 -465.461692 0.211585 BFGS: 9960 20:46:16 -465.461692 0.211585 BFGS: 9961 20:46:18 -465.461692 0.211585 BFGS: 9962 20:46:19 -465.461692 0.211585 BFGS: 9963 20:46:19 -465.461692 0.211585 BFGS: 9964 20:46:20 -465.461692 0.211585 BFGS: 9965 20:46:21 -465.461692 0.211585 BFGS: 9966 20:46:22 -465.461692 0.211585 BFGS: 9967 20:46:24 -465.461692 0.211585 BFGS: 9968 20:46:24 -465.461692 0.211585 BFGS: 9969 20:46:25 -465.461692 0.211585 BFGS: 9970 20:46:26 -465.461692 0.211585 BFGS: 9971 20:46:27 -465.461692 0.211585 BFGS: 9972 20:46:27 -465.461692 0.211585 BFGS: 9973 20:46:28 -465.461692 0.211585 BFGS: 9974 20:46:28 -465.461692 0.211585 BFGS: 9975 20:46:29 -465.461692 0.211585 BFGS: 9976 20:46:29 -465.461692 0.211585 BFGS: 9977 20:46:29 -465.461692 0.211585 BFGS: 9978 20:46:30 -465.461692 0.211585 BFGS: 9979 20:46:30 -465.461692 0.211585 BFGS: 9980 20:46:32 -465.461692 0.211585 BFGS: 9981 20:46:33 -465.461692 0.211585 BFGS: 9982 20:46:33 -465.461692 0.211585 BFGS: 9983 20:46:33 -465.461692 0.211585 BFGS: 9984 20:46:34 -465.461692 0.211585 BFGS: 9985 20:46:34 -465.461692 0.211585 BFGS: 9986 20:46:34 -465.461692 0.211585 BFGS: 9987 20:46:35 -465.461692 0.211585 BFGS: 9988 20:46:35 -465.461692 0.211585 BFGS: 9989 20:46:36 -465.461692 0.211585 BFGS: 9990 20:46:37 -465.461692 0.211585 BFGS: 9991 20:46:38 -465.461692 0.211585 BFGS: 9992 20:46:39 -465.461692 0.211585 BFGS: 9993 20:46:39 -465.461692 0.211585 BFGS: 9994 20:46:40 -465.461692 0.211585 BFGS: 9995 20:46:40 -465.461692 0.211585 BFGS: 9996 20:46:40 -465.461692 0.211585 BFGS: 9997 20:46:40 -465.461692 0.211585 BFGS: 9998 20:46:40 -465.461692 0.211585 BFGS: 9999 20:46:40 -465.461692 0.211585 BFGS: 10000 20:46:40 -465.461692 0.211585 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.19311596249109123 eV/Angstrom Maximum stress component: 0.004174779285856909 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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 = [[1.00078182e-31 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.86962986e-01 9.42852212e-01] [2.08923055e-31 8.13037014e-01 9.42852212e-01] [3.13037014e-01 5.00000000e-01 4.42852212e-01] [6.86962986e-01 5.00000000e-01 4.42852212e-01] [5.00000000e-01 6.86962986e-01 5.57147788e-01] [5.00000000e-01 3.13037014e-01 5.57147788e-01] [1.86962986e-01 6.17852583e-31 5.71477883e-02] [8.13037014e-01 6.87399041e-30 5.71477883e-02] [7.01733897e-33 1.23505118e-01 8.49154461e-01] [0.00000000e+00 8.76494882e-01 8.49154461e-01] [3.76494882e-01 5.00000000e-01 3.49154461e-01] [6.23505118e-01 5.00000000e-01 3.49154461e-01] [5.00000000e-01 6.23505118e-01 6.50845539e-01] [5.00000000e-01 3.76494882e-01 6.50845539e-01] [1.23505118e-01 0.00000000e+00 1.50845539e-01] [8.76494882e-01 4.83578920e-33 1.50845539e-01] [3.82590312e-32 3.79777716e-01 5.20994693e-01] [1.28479562e-31 6.20222284e-01 5.20994693e-01] [1.20222284e-01 5.00000000e-01 2.09946925e-02] [8.79777716e-01 5.00000000e-01 2.09946925e-02] [5.00000000e-01 8.79777716e-01 9.79005307e-01] [5.00000000e-01 1.20222284e-01 9.79005307e-01] [3.79777716e-01 0.00000000e+00 4.79005307e-01] [6.20222284e-01 5.03747729e-32 4.79005307e-01] [0.00000000e+00 2.39774469e-01 6.00051566e-01] [0.00000000e+00 7.60225531e-01 6.00051566e-01] [2.60225531e-01 5.00000000e-01 1.00051566e-01] [7.39774469e-01 5.00000000e-01 1.00051566e-01] [5.00000000e-01 7.39774469e-01 8.99948434e-01] [5.00000000e-01 2.60225531e-01 8.99948434e-01] [2.39774469e-01 9.37066274e-32 3.99948434e-01] [7.60225531e-01 1.77714320e-32 3.99948434e-01] [0.00000000e+00 3.79597114e-01 6.76168934e-01] [0.00000000e+00 6.20402886e-01 6.76168934e-01] [1.20402886e-01 5.00000000e-01 1.76168934e-01] [8.79597114e-01 5.00000000e-01 1.76168934e-01] [5.00000000e-01 8.79597114e-01 8.23831066e-01] [5.00000000e-01 1.20402886e-01 8.23831066e-01] [3.79597114e-01 0.00000000e+00 3.23831066e-01] [6.20402886e-01 6.41596942e-32 3.23831066e-01] [1.84908830e-01 3.13324767e-01 4.69009568e-01] [8.15091170e-01 6.86675233e-01 4.69009568e-01] [1.86675233e-01 6.84908830e-01 9.69009568e-01] [8.13324767e-01 3.15091170e-01 9.69009568e-01] [3.15091170e-01 8.13324767e-01 3.09904325e-02] [6.84908830e-01 1.86675233e-01 3.09904325e-02] [3.13324767e-01 1.84908830e-01 5.30990432e-01] [6.86675233e-01 8.15091170e-01 5.30990432e-01] [3.15091170e-01 1.86675233e-01 3.09904325e-02] [6.84908830e-01 8.13324767e-01 3.09904325e-02] [3.13324767e-01 8.15091170e-01 5.30990432e-01] [6.86675233e-01 1.84908830e-01 5.30990432e-01] [1.84908830e-01 6.86675233e-01 4.69009568e-01] [8.15091170e-01 3.13324767e-01 4.69009568e-01] [1.86675233e-01 3.15091170e-01 9.69009568e-01] [8.13324767e-01 6.84908830e-01 9.69009568e-01] [2.02152226e-01 1.23646877e-01 6.12390841e-01] [7.97847774e-01 8.76353123e-01 6.12390841e-01] [3.76353123e-01 7.02152226e-01 1.12390841e-01] [6.23646877e-01 2.97847774e-01 1.12390841e-01] [2.97847774e-01 6.23646877e-01 8.87609159e-01] [7.02152226e-01 3.76353123e-01 8.87609159e-01] [1.23646877e-01 2.02152226e-01 3.87609159e-01] [8.76353123e-01 7.97847774e-01 3.87609159e-01] [2.97847774e-01 3.76353123e-01 8.87609159e-01] [7.02152226e-01 6.23646877e-01 8.87609159e-01] [1.23646877e-01 7.97847774e-01 3.87609159e-01] [8.76353123e-01 2.02152226e-01 3.87609159e-01] [2.02152226e-01 8.76353123e-01 6.12390841e-01] [7.97847774e-01 1.23646877e-01 6.12390841e-01] [3.76353123e-01 2.97847774e-01 1.12390841e-01] [6.23646877e-01 7.02152226e-01 1.12390841e-01] [2.99212714e-01 2.63013351e-01 6.82549782e-01] [7.00787286e-01 7.36986649e-01 6.82549782e-01] [2.36986649e-01 7.99212714e-01 1.82549782e-01] [7.63013351e-01 2.00787286e-01 1.82549782e-01] [2.00787286e-01 7.63013351e-01 8.17450218e-01] [7.99212714e-01 2.36986649e-01 8.17450218e-01] [2.63013351e-01 2.99212714e-01 3.17450218e-01] [7.36986649e-01 7.00787286e-01 3.17450218e-01] [2.00787286e-01 2.36986649e-01 8.17450218e-01] [7.99212714e-01 7.63013351e-01 8.17450218e-01] [2.63013351e-01 7.00787286e-01 3.17450218e-01] [7.36986649e-01 2.99212714e-01 3.17450218e-01] [2.99212714e-01 7.36986649e-01 6.82549782e-01] [7.00787286e-01 2.63013351e-01 6.82549782e-01] [2.36986649e-01 2.00787286e-01 1.82549782e-01] [7.63013351e-01 7.99212714e-01 1.82549782e-01] [1.56606231e-01 3.81079287e-01 7.42549195e-01] [8.43393769e-01 6.18920713e-01 7.42549195e-01] [1.18920713e-01 6.56606231e-01 2.42549195e-01] [8.81079287e-01 3.43393769e-01 2.42549195e-01] [3.43393769e-01 8.81079287e-01 7.57450805e-01] [6.56606231e-01 1.18920713e-01 7.57450805e-01] [3.81079287e-01 1.56606231e-01 2.57450805e-01] [6.18920713e-01 8.43393769e-01 2.57450805e-01] [3.43393769e-01 1.18920713e-01 7.57450805e-01] [6.56606231e-01 8.81079287e-01 7.57450805e-01] [3.81079287e-01 8.43393769e-01 2.57450805e-01] [6.18920713e-01 1.56606231e-01 2.57450805e-01] [1.56606231e-01 6.18920713e-01 7.42549195e-01] [8.43393769e-01 3.81079287e-01 7.42549195e-01] [1.18920713e-01 3.43393769e-01 2.42549195e-01] [8.81079287e-01 6.56606231e-01 2.42549195e-01]] cellpar = Cell([[9.680350573030527, 1.088513760008707e-37, 3.021149861766287e-41], [2.723357570621817e-36, 9.680350573031797, 2.8799117938825785e-19], [3.464432656726065e-39, 6.688244918547592e-19, 24.109711145954197]]) forces = [[ 1.71820128e-29 -4.22087595e-48 -1.52153668e-28] [ 1.52729002e-29 9.76077564e-48 3.51855358e-28] [-1.52729002e-29 6.47892530e-03 -4.88819836e-03] [-2.29093503e-29 -6.47892530e-03 -4.88819836e-03] [-6.47892530e-03 -1.35602902e-22 -4.88819836e-03] [ 6.47892530e-03 -1.35602902e-22 -4.88819836e-03] [ 3.05458005e-29 6.47892530e-03 4.88819836e-03] [-1.82200330e-39 -6.47892530e-03 4.88819836e-03] [ 6.47892530e-03 1.35602886e-22 4.88819836e-03] [-6.47892530e-03 1.35602886e-22 4.88819836e-03] [-8.34041472e-40 -2.95970179e-03 -9.69621647e-03] [ 8.31254886e-40 2.95970179e-03 -9.69621647e-03] [ 2.95970179e-03 -2.68981532e-22 -9.69621647e-03] [-2.95970179e-03 -2.68981548e-22 -9.69621647e-03] [-8.31254886e-40 -2.95970179e-03 9.69621647e-03] [ 8.34041472e-40 2.95970179e-03 9.69621647e-03] [-2.95970179e-03 2.68981532e-22 9.69621647e-03] [ 2.95970179e-03 2.68981548e-22 9.69621647e-03] [-1.15754419e-39 -4.10969094e-03 -9.54386174e-03] [-3.05458005e-29 4.10969094e-03 -9.54386174e-03] [ 4.10969094e-03 -2.64755079e-22 -9.54386174e-03] [-4.10969094e-03 -2.64755079e-22 -9.54386174e-03] [-1.15480139e-39 -4.10969094e-03 9.54386174e-03] [ 3.05458005e-29 4.10969094e-03 9.54386174e-03] [-4.10969094e-03 2.64755079e-22 9.54386174e-03] [ 4.10969094e-03 2.64755079e-22 9.54386174e-03] [ 3.05458004e-29 -6.08039989e-02 -1.93115962e-01] [ 3.05458005e-29 6.08039989e-02 -1.93115962e-01] [ 6.08039989e-02 -5.35720585e-21 -1.93115962e-01] [-6.08039989e-02 -5.35720583e-21 -1.93115962e-01] [ 7.63645010e-30 -6.08039989e-02 1.93115962e-01] [ 4.39095882e-29 6.08039989e-02 1.93115962e-01] [-6.08039989e-02 5.35720581e-21 1.93115962e-01] [ 6.08039989e-02 5.35720585e-21 1.93115962e-01] [-3.81822505e-30 2.40027460e-02 -1.32303204e-02] [ 3.81822506e-29 -2.40027460e-02 -1.32303204e-02] [-2.40027460e-02 -3.67020671e-22 -1.32303204e-02] [ 2.40027460e-02 -3.67020671e-22 -1.32303204e-02] [ 6.75455533e-39 2.40027460e-02 1.32303204e-02] [-6.75075308e-39 -2.40027460e-02 1.32303204e-02] [ 2.40027460e-02 3.67020525e-22 1.32303204e-02] [-2.40027460e-02 3.67020487e-22 1.32303204e-02] [ 2.57064315e-02 -1.91750804e-01 -1.04458217e-01] [-2.57064315e-02 1.91750804e-01 -1.04458217e-01] [ 1.91750804e-01 2.57064315e-02 -1.04458217e-01] [-1.91750804e-01 -2.57064315e-02 -1.04458217e-01] [-2.57064315e-02 -1.91750804e-01 1.04458217e-01] [ 2.57064315e-02 1.91750804e-01 1.04458217e-01] [-1.91750804e-01 2.57064315e-02 1.04458217e-01] [ 1.91750804e-01 -2.57064315e-02 1.04458217e-01] [-2.57064315e-02 1.91750804e-01 1.04458217e-01] [ 2.57064315e-02 -1.91750804e-01 1.04458217e-01] [-1.91750804e-01 -2.57064315e-02 1.04458217e-01] [ 1.91750804e-01 2.57064315e-02 1.04458217e-01] [ 2.57064315e-02 1.91750804e-01 -1.04458217e-01] [-2.57064315e-02 -1.91750804e-01 -1.04458217e-01] [ 1.91750804e-01 -2.57064315e-02 -1.04458217e-01] [-1.91750804e-01 2.57064315e-02 -1.04458217e-01] [-1.10554784e-02 2.73702783e-03 1.50666764e-02] [ 1.10554784e-02 -2.73702783e-03 1.50666764e-02] [-2.73702783e-03 -1.10554784e-02 1.50666764e-02] [ 2.73702783e-03 1.10554784e-02 1.50666764e-02] [ 1.10554784e-02 2.73702783e-03 -1.50666764e-02] [-1.10554784e-02 -2.73702783e-03 -1.50666764e-02] [ 2.73702783e-03 -1.10554784e-02 -1.50666764e-02] [-2.73702783e-03 1.10554784e-02 -1.50666764e-02] [ 1.10554784e-02 -2.73702783e-03 -1.50666764e-02] [-1.10554784e-02 2.73702783e-03 -1.50666764e-02] [ 2.73702783e-03 1.10554784e-02 -1.50666764e-02] [-2.73702783e-03 -1.10554784e-02 -1.50666764e-02] [-1.10554784e-02 -2.73702783e-03 1.50666764e-02] [ 1.10554784e-02 2.73702783e-03 1.50666764e-02] [-2.73702783e-03 1.10554784e-02 1.50666764e-02] [ 2.73702783e-03 -1.10554784e-02 1.50666764e-02] [-3.88929857e-02 7.01786603e-03 4.33836689e-02] [ 3.88929857e-02 -7.01786603e-03 4.33836689e-02] [-7.01786603e-03 -3.88929857e-02 4.33836689e-02] [ 7.01786603e-03 3.88929857e-02 4.33836689e-02] [ 3.88929857e-02 7.01786603e-03 -4.33836689e-02] [-3.88929857e-02 -7.01786603e-03 -4.33836689e-02] [ 7.01786603e-03 -3.88929857e-02 -4.33836689e-02] [-7.01786603e-03 3.88929857e-02 -4.33836689e-02] [ 3.88929857e-02 -7.01786603e-03 -4.33836689e-02] [-3.88929857e-02 7.01786603e-03 -4.33836689e-02] [ 7.01786603e-03 3.88929857e-02 -4.33836689e-02] [-7.01786603e-03 -3.88929857e-02 -4.33836689e-02] [-3.88929857e-02 -7.01786603e-03 4.33836689e-02] [ 3.88929857e-02 7.01786603e-03 4.33836689e-02] [-7.01786603e-03 3.88929857e-02 4.33836689e-02] [ 7.01786603e-03 -3.88929857e-02 4.33836689e-02] [ 6.84543714e-02 1.72394590e-02 7.48499329e-03] [-6.84543714e-02 -1.72394590e-02 7.48499329e-03] [-1.72394590e-02 6.84543714e-02 7.48499329e-03] [ 1.72394590e-02 -6.84543714e-02 7.48499329e-03] [-6.84543714e-02 1.72394590e-02 -7.48499329e-03] [ 6.84543714e-02 -1.72394590e-02 -7.48499329e-03] [ 1.72394590e-02 6.84543714e-02 -7.48499329e-03] [-1.72394590e-02 -6.84543714e-02 -7.48499329e-03] [-6.84543714e-02 -1.72394590e-02 -7.48499329e-03] [ 6.84543714e-02 1.72394590e-02 -7.48499329e-03] [ 1.72394590e-02 -6.84543714e-02 -7.48499329e-03] [-1.72394590e-02 6.84543714e-02 -7.48499329e-03] [ 6.84543714e-02 -1.72394590e-02 7.48499329e-03] [-6.84543714e-02 1.72394590e-02 7.48499329e-03] [-1.72394590e-02 -6.84543714e-02 7.48499329e-03] [ 1.72394590e-02 6.84543714e-02 7.48499329e-03]] stress = [ 1.53853241e-03 1.53853241e-03 4.17477929e-03 -2.09908280e-20 -1.08160160e-31 5.61116875e-49] energy per atom = -4.320413328223172 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0