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 12:58:15 -459.434264 1.350839 BFGS: 1 12:58:15 -459.846498 0.971777 BFGS: 2 12:58:15 -460.346803 0.825703 BFGS: 3 12:58:15 -460.448530 0.812381 BFGS: 4 12:58:15 -460.688094 0.783686 BFGS: 5 12:58:16 -460.875854 0.758698 BFGS: 6 12:58:16 -461.030211 0.736626 BFGS: 7 12:58:16 -461.162798 0.716834 BFGS: 8 12:58:17 -461.279747 0.698768 BFGS: 9 12:58:17 -461.384341 0.681989 BFGS: 10 12:58:17 -461.478479 0.666164 BFGS: 11 12:58:17 -461.563448 0.651043 BFGS: 12 12:58:17 -461.640347 0.636436 BFGS: 13 12:58:17 -461.710314 0.622194 BFGS: 14 12:58:17 -461.774605 0.608200 BFGS: 15 12:58:17 -461.834561 0.594361 BFGS: 16 12:58:18 -461.891507 0.580555 BFGS: 17 12:58:18 -461.946625 0.566680 BFGS: 18 12:58:18 -462.000902 0.552822 BFGS: 19 12:58:18 -462.055058 0.538941 BFGS: 20 12:58:18 -462.109582 0.525020 BFGS: 21 12:58:19 -462.164768 0.511056 BFGS: 22 12:58:19 -462.220765 0.497048 BFGS: 23 12:58:19 -462.277616 0.483001 BFGS: 24 12:58:20 -462.335294 0.468919 BFGS: 25 12:58:20 -462.393724 0.454811 BFGS: 26 12:58:21 -462.452797 0.440681 BFGS: 27 12:58:21 -462.512385 0.426538 BFGS: 28 12:58:22 -462.572342 0.412387 BFGS: 29 12:58:23 -462.634272 0.399760 BFGS: 30 12:58:23 -462.694947 0.385756 BFGS: 31 12:58:24 -462.755650 0.371754 BFGS: 32 12:58:25 -462.816247 0.357783 BFGS: 33 12:58:25 -462.876573 0.343849 BFGS: 34 12:58:26 -462.936459 0.329956 BFGS: 35 12:58:27 -462.995742 0.316475 BFGS: 36 12:58:27 -463.054257 0.313874 BFGS: 37 12:58:28 -463.111842 0.310088 BFGS: 38 12:58:29 -463.168341 0.305194 BFGS: 39 12:58:29 -463.223603 0.299264 BFGS: 40 12:58:30 -463.277470 0.292367 BFGS: 41 12:58:30 -463.329809 0.284547 BFGS: 42 12:58:30 -463.380491 0.275861 BFGS: 43 12:58:31 -463.429385 0.266372 BFGS: 44 12:58:31 -463.476371 0.256134 BFGS: 45 12:58:32 -463.521338 0.245200 BFGS: 46 12:58:33 -463.564181 0.233617 BFGS: 47 12:58:33 -463.604807 0.221429 BFGS: 48 12:58:34 -463.643128 0.208680 BFGS: 49 12:58:35 -463.679067 0.195406 BFGS: 50 12:58:35 -463.712553 0.181646 BFGS: 51 12:58:36 -463.743523 0.167432 BFGS: 52 12:58:36 -463.771922 0.152798 BFGS: 53 12:58:37 -463.797701 0.137774 BFGS: 54 12:58:38 -463.820821 0.122395 BFGS: 55 12:58:38 -463.841247 0.106697 BFGS: 56 12:58:39 -463.858953 0.095367 BFGS: 57 12:58:40 -463.877465 0.137571 BFGS: 58 12:58:40 -463.914016 0.197123 BFGS: 59 12:58:40 -463.941058 0.169750 BFGS: 60 12:58:41 -463.960661 0.149689 BFGS: 61 12:58:42 -463.976545 0.152311 BFGS: 62 12:58:42 -463.990792 0.155332 BFGS: 63 12:58:43 -464.004663 0.159859 BFGS: 64 12:58:43 -464.018927 0.165558 BFGS: 65 12:58:44 -464.034917 0.172414 BFGS: 66 12:58:44 -464.054185 0.180708 BFGS: 67 12:58:45 -464.078601 0.191111 BFGS: 68 12:58:46 -464.110422 0.204351 BFGS: 69 12:58:46 -464.151971 0.220806 BFGS: 70 12:58:47 -464.204658 0.240092 BFGS: 71 12:58:48 -464.267353 0.260736 BFGS: 72 12:58:48 -464.335252 0.280163 BFGS: 73 12:58:49 -464.403502 0.294178 BFGS: 74 12:58:50 -464.466798 0.307445 BFGS: 75 12:58:50 -464.520461 0.312313 BFGS: 76 12:58:51 -464.569972 0.333284 BFGS: 77 12:58:51 -464.613118 0.322557 BFGS: 78 12:58:52 -464.658583 0.309096 BFGS: 79 12:58:53 -464.697267 0.294715 BFGS: 80 12:58:54 -464.730395 0.316114 BFGS: 81 12:58:55 -464.759936 0.329612 BFGS: 82 12:58:55 -464.787121 0.332524 BFGS: 83 12:58:56 -464.812930 0.346351 BFGS: 84 12:58:56 -464.838430 0.369532 BFGS: 85 12:58:57 -464.865855 0.387795 BFGS: 86 12:58:57 -464.893629 0.388902 BFGS: 87 12:58:58 -464.921015 0.296162 BFGS: 88 12:58:58 -464.944199 0.263745 BFGS: 89 12:58:59 -464.957748 0.236882 BFGS: 90 12:59:00 -464.984874 0.198125 BFGS: 91 12:59:00 -464.998123 0.202453 BFGS: 92 12:59:01 -465.009262 0.186212 BFGS: 93 12:59:01 -465.034770 0.238935 BFGS: 94 12:59:02 -465.043392 0.242508 BFGS: 95 12:59:02 -465.056869 0.235991 BFGS: 96 12:59:03 -465.066355 0.250147 BFGS: 97 12:59:04 -465.073694 0.261166 BFGS: 98 12:59:04 -465.080442 0.268706 BFGS: 99 12:59:05 -465.087334 0.270243 BFGS: 100 12:59:05 -465.094284 0.260636 BFGS: 101 12:59:06 -465.099618 0.240818 BFGS: 102 12:59:07 -465.104183 0.293495 BFGS: 103 12:59:07 -465.107670 0.271240 BFGS: 104 12:59:08 -465.110951 0.276841 BFGS: 105 12:59:08 -465.122528 0.302433 BFGS: 106 12:59:09 -465.128481 0.312350 BFGS: 107 12:59:10 -465.134554 0.313882 BFGS: 108 12:59:11 -465.141312 0.310157 BFGS: 109 12:59:11 -465.148549 0.303127 BFGS: 110 12:59:12 -465.156011 0.294340 BFGS: 111 12:59:12 -465.163549 0.284933 BFGS: 112 12:59:13 -465.171102 0.283723 BFGS: 113 12:59:14 -465.178647 0.282644 BFGS: 114 12:59:14 -465.186172 0.280780 BFGS: 115 12:59:15 -465.193660 0.278288 BFGS: 116 12:59:15 -465.201092 0.275338 BFGS: 117 12:59:16 -465.208447 0.272113 BFGS: 118 12:59:17 -465.215707 0.268798 BFGS: 119 12:59:17 -465.222855 0.265580 BFGS: 120 12:59:18 -465.229882 0.262636 BFGS: 121 12:59:18 -465.236784 0.260097 BFGS: 122 12:59:19 -465.243572 0.258445 BFGS: 123 12:59:19 -465.250231 0.257696 BFGS: 124 12:59:20 -465.256766 0.257780 BFGS: 125 12:59:21 -465.263214 0.258865 BFGS: 126 12:59:21 -465.269605 0.261018 BFGS: 127 12:59:21 -465.275968 0.264262 BFGS: 128 12:59:22 -465.282333 0.268587 BFGS: 129 12:59:23 -465.288734 0.273943 BFGS: 130 12:59:23 -465.295203 0.280249 BFGS: 131 12:59:24 -465.301774 0.287394 BFGS: 132 12:59:24 -465.308477 0.295236 BFGS: 133 12:59:25 -465.315346 0.303608 BFGS: 134 12:59:26 -465.322409 0.312317 BFGS: 135 12:59:26 -465.329693 0.321146 BFGS: 136 12:59:27 -465.337219 0.329851 BFGS: 137 12:59:27 -465.345001 0.338138 BFGS: 138 12:59:28 -465.353069 0.345763 BFGS: 139 12:59:29 -465.361440 0.352353 BFGS: 140 12:59:29 -465.370085 0.357448 BFGS: 141 12:59:30 -465.378970 0.360629 BFGS: 142 12:59:31 -465.388035 0.361272 BFGS: 143 12:59:31 -465.397210 0.358584 BFGS: 144 12:59:32 -465.406439 0.352245 BFGS: 145 12:59:32 -465.415517 0.341076 BFGS: 146 12:59:33 -465.424252 0.323462 BFGS: 147 12:59:34 -465.432456 0.296175 BFGS: 148 12:59:34 -465.438736 0.265044 BFGS: 149 12:59:35 -465.443807 0.237617 BFGS: 150 12:59:35 -465.447792 0.218743 BFGS: 151 12:59:36 -465.450139 0.214847 BFGS: 152 12:59:37 -465.452427 0.216942 BFGS: 153 12:59:37 -465.454550 0.219934 BFGS: 154 12:59:38 -465.456427 0.221025 BFGS: 155 12:59:38 -465.458052 0.219147 BFGS: 156 12:59:39 -465.458877 0.216451 BFGS: 157 12:59:40 -465.459759 0.213572 BFGS: 158 12:59:40 -465.460210 0.213296 BFGS: 159 12:59:41 -465.460496 0.214262 BFGS: 160 12:59:41 -465.460704 0.215334 BFGS: 161 12:59:42 -465.460957 0.216171 BFGS: 162 12:59:43 -465.461223 0.215843 BFGS: 163 12:59:43 -465.461424 0.214007 BFGS: 164 12:59:44 -465.461519 0.211889 BFGS: 165 12:59:44 -465.461570 0.210078 BFGS: 166 12:59:45 -465.461606 0.208204 BFGS: 167 12:59:45 -465.461635 0.207760 BFGS: 168 12:59:46 -465.461657 0.209292 BFGS: 169 12:59:47 -465.461669 0.210695 BFGS: 170 12:59:47 -465.461676 0.211727 BFGS: 171 12:59:48 -465.461680 0.212375 BFGS: 172 12:59:48 -465.461683 0.212763 BFGS: 173 12:59:49 -465.461686 0.212837 BFGS: 174 12:59:50 -465.461688 0.212592 BFGS: 175 12:59:50 -465.461690 0.212233 BFGS: 176 12:59:51 -465.461691 0.211911 BFGS: 177 12:59:51 -465.461691 0.211687 BFGS: 178 12:59:52 -465.461692 0.211589 BFGS: 179 12:59:53 -465.461692 0.211601 BFGS: 180 12:59:53 -465.461692 0.211654 BFGS: 181 12:59:54 -465.461692 0.211699 BFGS: 182 12:59:54 -465.461692 0.211712 BFGS: 183 12:59:55 -465.461692 0.211692 BFGS: 184 12:59:56 -465.461692 0.211655 BFGS: 185 12:59:56 -465.461692 0.211618 BFGS: 186 12:59:57 -465.461692 0.211588 BFGS: 187 12:59:57 -465.461692 0.211568 BFGS: 188 12:59:58 -465.461692 0.211559 BFGS: 189 12:59:58 -465.461692 0.211560 BFGS: 190 12:59:59 -465.461692 0.211566 BFGS: 191 13:00:00 -465.461692 0.211574 BFGS: 192 13:00:00 -465.461692 0.211579 BFGS: 193 13:00:01 -465.461692 0.211584 BFGS: 194 13:00:01 -465.461692 0.211586 BFGS: 195 13:00:02 -465.461692 0.211588 BFGS: 196 13:00:02 -465.461692 0.211587 BFGS: 197 13:00:03 -465.461692 0.211586 BFGS: 198 13:00:04 -465.461692 0.211585 BFGS: 199 13:00:04 -465.461692 0.211584 BFGS: 200 13:00:05 -465.461692 0.211584 BFGS: 201 13:00:06 -465.461692 0.211584 BFGS: 202 13:00:07 -465.461692 0.211584 BFGS: 203 13:00:07 -465.461692 0.211585 BFGS: 204 13:00:08 -465.461692 0.211585 BFGS: 205 13:00:08 -465.461692 0.211585 BFGS: 206 13:00:09 -465.461692 0.211585 BFGS: 207 13:00:10 -465.461692 0.211585 BFGS: 208 13:00:10 -465.461692 0.211585 BFGS: 209 13:00:11 -465.461692 0.211585 BFGS: 210 13:00:11 -465.461692 0.211585 BFGS: 211 13:00:12 -465.461692 0.211585 BFGS: 212 13:00:12 -465.461692 0.211585 BFGS: 213 13:00:13 -465.461692 0.211585 BFGS: 214 13:00:13 -465.461692 0.211585 BFGS: 215 13:00:13 -465.461692 0.211585 BFGS: 216 13:00:14 -465.461692 0.211585 BFGS: 217 13:00:15 -465.461692 0.211585 BFGS: 218 13:00:15 -465.461692 0.211585 BFGS: 219 13:00:16 -465.461692 0.211585 BFGS: 220 13:00:17 -465.461692 0.211585 BFGS: 221 13:00:17 -465.461692 0.211585 BFGS: 222 13:00:17 -465.461692 0.211585 BFGS: 223 13:00:18 -465.461692 0.211585 BFGS: 224 13:00:19 -465.461692 0.211585 BFGS: 225 13:00:19 -465.461692 0.211585 BFGS: 226 13:00:20 -465.461692 0.211585 BFGS: 227 13:00:21 -465.461692 0.211585 BFGS: 228 13:00:21 -465.461692 0.211585 BFGS: 229 13:00:22 -465.461692 0.211585 BFGS: 230 13:00:22 -465.461692 0.211585 BFGS: 231 13:00:23 -465.461692 0.211585 BFGS: 232 13:00:23 -465.461692 0.211585 BFGS: 233 13:00:24 -465.461692 0.211585 BFGS: 234 13:00:24 -465.461692 0.211585 BFGS: 235 13:00:25 -465.461692 0.211585 BFGS: 236 13:00:25 -465.461692 0.211585 BFGS: 237 13:00:26 -465.461692 0.211585 BFGS: 238 13:00:27 -465.461692 0.211585 BFGS: 239 13:00:27 -465.461692 0.211585 BFGS: 240 13:00:28 -465.461692 0.211585 BFGS: 241 13:00:28 -465.461692 0.211585 BFGS: 242 13:00:29 -465.461692 0.211585 BFGS: 243 13:00:29 -465.461692 0.211585 BFGS: 244 13:00:30 -465.461692 0.211585 BFGS: 245 13:00:30 -465.461692 0.211585 BFGS: 246 13:00:31 -465.461692 0.211585 BFGS: 247 13:00:32 -465.461692 0.211585 BFGS: 248 13:00:32 -465.461692 0.211585 BFGS: 249 13:00:33 -465.461692 0.211585 BFGS: 250 13:00:33 -465.461692 0.211585 BFGS: 251 13:00:34 -465.461692 0.211585 BFGS: 252 13:00:34 -465.461692 0.211585 BFGS: 253 13:00:35 -465.461692 0.211585 BFGS: 254 13:00:36 -465.461692 0.211585 BFGS: 255 13:00:36 -465.461692 0.211585 BFGS: 256 13:00:37 -465.461692 0.211585 BFGS: 257 13:00:37 -465.461692 0.211585 BFGS: 258 13:00:38 -465.461692 0.211585 BFGS: 259 13:00:38 -465.461692 0.211585 BFGS: 260 13:00:38 -465.461692 0.211585 BFGS: 261 13:00:39 -465.461692 0.211585 BFGS: 262 13:00:39 -465.461692 0.211585 BFGS: 263 13:00:40 -465.461692 0.211585 BFGS: 264 13:00:40 -465.461692 0.211585 BFGS: 265 13:00:41 -465.461692 0.211585 BFGS: 266 13:00:41 -465.461692 0.211585 BFGS: 267 13:00:41 -465.461692 0.211585 BFGS: 268 13:00:41 -465.461692 0.211585 BFGS: 269 13:00:42 -465.461692 0.211585 BFGS: 270 13:00:42 -465.461692 0.211585 BFGS: 271 13:00:42 -465.461692 0.211585 BFGS: 272 13:00:42 -465.461692 0.211585 BFGS: 273 13:00:42 -465.461692 0.211585 BFGS: 274 13:00:42 -465.461692 0.211585 BFGS: 275 13:00:43 -465.461692 0.211585 BFGS: 276 13:00:43 -465.461692 0.211585 BFGS: 277 13:00:44 -465.461692 0.211585 BFGS: 278 13:00:45 -465.461692 0.211585 BFGS: 279 13:00:45 -465.461692 0.211585 BFGS: 280 13:00:46 -465.461692 0.211585 BFGS: 281 13:00:47 -465.461692 0.211585 BFGS: 282 13:00:47 -465.461692 0.211585 BFGS: 283 13:00:48 -465.461692 0.211585 BFGS: 284 13:00:49 -465.461692 0.211585 BFGS: 285 13:00:49 -465.461692 0.211585 BFGS: 286 13:00:50 -465.461692 0.211585 BFGS: 287 13:00:51 -465.461692 0.211585 BFGS: 288 13:00:51 -465.461692 0.211585 BFGS: 289 13:00:52 -465.461692 0.211585 BFGS: 290 13:00:52 -465.461692 0.211585 BFGS: 291 13:00:53 -465.461692 0.211585 BFGS: 292 13:00:53 -465.461692 0.211585 BFGS: 293 13:00:53 -465.461692 0.211585 BFGS: 294 13:00:53 -465.461692 0.211585 BFGS: 295 13:00:54 -465.461692 0.211585 BFGS: 296 13:00:54 -465.461692 0.211585 BFGS: 297 13:00:54 -465.461692 0.211585 BFGS: 298 13:00:54 -465.461692 0.211585 BFGS: 299 13:00:54 -465.461692 0.211585 BFGS: 300 13:00:55 -465.461692 0.211585 BFGS: 301 13:00:55 -465.461692 0.211585 BFGS: 302 13:00:56 -465.461692 0.211585 BFGS: 303 13:00:56 -465.461692 0.211585 BFGS: 304 13:00:57 -465.461692 0.211585 BFGS: 305 13:00:57 -465.461692 0.211585 BFGS: 306 13:00:57 -465.461692 0.211585 BFGS: 307 13:00:58 -465.461692 0.211585 BFGS: 308 13:00:58 -465.461692 0.211585 BFGS: 309 13:00:59 -465.461692 0.211585 BFGS: 310 13:00:59 -465.461692 0.211585 BFGS: 311 13:01:00 -465.461692 0.211585 BFGS: 312 13:01:01 -465.461692 0.211585 BFGS: 313 13:01:01 -465.461692 0.211585 BFGS: 314 13:01:02 -465.461692 0.211585 BFGS: 315 13:01:02 -465.461692 0.211585 BFGS: 316 13:01:02 -465.461692 0.211585 BFGS: 317 13:01:03 -465.461692 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-465.461692 0.211585 BFGS: 9948 13:44:06 -465.461692 0.211585 BFGS: 9949 13:44:06 -465.461692 0.211585 BFGS: 9950 13:44:06 -465.461692 0.211585 BFGS: 9951 13:44:06 -465.461692 0.211585 BFGS: 9952 13:44:07 -465.461692 0.211585 BFGS: 9953 13:44:07 -465.461692 0.211585 BFGS: 9954 13:44:07 -465.461692 0.211585 BFGS: 9955 13:44:07 -465.461692 0.211585 BFGS: 9956 13:44:07 -465.461692 0.211585 BFGS: 9957 13:44:08 -465.461692 0.211585 BFGS: 9958 13:44:08 -465.461692 0.211585 BFGS: 9959 13:44:08 -465.461692 0.211585 BFGS: 9960 13:44:08 -465.461692 0.211585 BFGS: 9961 13:44:08 -465.461692 0.211585 BFGS: 9962 13:44:08 -465.461692 0.211585 BFGS: 9963 13:44:09 -465.461692 0.211585 BFGS: 9964 13:44:09 -465.461692 0.211585 BFGS: 9965 13:44:09 -465.461692 0.211585 BFGS: 9966 13:44:09 -465.461692 0.211585 BFGS: 9967 13:44:09 -465.461692 0.211585 BFGS: 9968 13:44:10 -465.461692 0.211585 BFGS: 9969 13:44:10 -465.461692 0.211585 BFGS: 9970 13:44:10 -465.461692 0.211585 BFGS: 9971 13:44:10 -465.461692 0.211585 BFGS: 9972 13:44:10 -465.461692 0.211585 BFGS: 9973 13:44:10 -465.461692 0.211585 BFGS: 9974 13:44:11 -465.461692 0.211585 BFGS: 9975 13:44:11 -465.461692 0.211585 BFGS: 9976 13:44:11 -465.461692 0.211585 BFGS: 9977 13:44:11 -465.461692 0.211585 BFGS: 9978 13:44:11 -465.461692 0.211585 BFGS: 9979 13:44:12 -465.461692 0.211585 BFGS: 9980 13:44:12 -465.461692 0.211585 BFGS: 9981 13:44:12 -465.461692 0.211585 BFGS: 9982 13:44:12 -465.461692 0.211585 BFGS: 9983 13:44:12 -465.461692 0.211585 BFGS: 9984 13:44:13 -465.461692 0.211585 BFGS: 9985 13:44:13 -465.461692 0.211585 BFGS: 9986 13:44:13 -465.461692 0.211585 BFGS: 9987 13:44:13 -465.461692 0.211585 BFGS: 9988 13:44:13 -465.461692 0.211585 BFGS: 9989 13:44:13 -465.461692 0.211585 BFGS: 9990 13:44:14 -465.461692 0.211585 BFGS: 9991 13:44:14 -465.461692 0.211585 BFGS: 9992 13:44:14 -465.461692 0.211585 BFGS: 9993 13:44:14 -465.461692 0.211585 BFGS: 9994 13:44:14 -465.461692 0.211585 BFGS: 9995 13:44:15 -465.461692 0.211585 BFGS: 9996 13:44:15 -465.461692 0.211585 BFGS: 9997 13:44:15 -465.461692 0.211585 BFGS: 9998 13:44:15 -465.461692 0.211585 BFGS: 9999 13:44:15 -465.461692 0.211585 BFGS: 10000 13:44:15 -465.461692 0.211585 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.19311596237970283 eV/Angstrom Maximum stress component: 0.004174779275895633 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 = [[4.65371249e-32 0.00000000e+00 3.09652004e-31] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.86962986e-01 9.42852212e-01] [1.32725356e-30 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 1.23993415e-31 5.71477883e-02] [8.13037014e-01 0.00000000e+00 5.71477883e-02] [0.00000000e+00 1.23505118e-01 8.49154461e-01] [1.71730819e-31 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 6.74175414e-32 1.50845539e-01] [0.00000000e+00 3.79777716e-01 5.20994693e-01] [5.19675818e-32 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 2.67491636e-32 4.79005307e-01] [6.20222284e-01 4.43664074e-32 4.79005307e-01] [2.51708970e-32 2.39774469e-01 6.00051566e-01] [8.38899245e-32 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 4.95516070e-32 3.99948434e-01] [7.60225531e-01 0.00000000e+00 3.99948434e-01] [4.16280017e-32 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 1.64548639e-31 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([[9.680350573078695, 1.1759116532264693e-36, 3.021149856243171e-41], [3.1245294477270204e-36, 9.680350573081176, 2.3016013240906126e-19], [3.464432656604508e-39, 5.348014038672087e-19, 24.10971114581868]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.52729002e-29 -5.14171027e-49 -2.31796604e-29] [ 3.81822506e-30 6.47892736e-03 -4.88819755e-03] [ 7.63645011e-30 -6.47892736e-03 -4.88819755e-03] [-6.47892736e-03 -1.08429971e-22 -4.88819755e-03] [ 6.47892736e-03 -1.08429948e-22 -4.88819755e-03] [-7.63645011e-30 6.47892736e-03 4.88819755e-03] [ 1.14546752e-29 -6.47892736e-03 4.88819755e-03] [ 6.47892736e-03 1.08429956e-22 4.88819755e-03] [-6.47892736e-03 1.08429956e-22 4.88819755e-03] [-1.52729002e-29 -2.95970270e-03 -9.69621634e-03] [ 9.53910773e-40 2.95970270e-03 -9.69621634e-03] [ 2.95970270e-03 -2.15081393e-22 -9.69621634e-03] [-2.95970270e-03 -2.15081404e-22 -9.69621634e-03] [-3.81822506e-30 -2.95970270e-03 9.69621634e-03] [ 9.54556265e-30 2.95970270e-03 9.69621634e-03] [-2.95970270e-03 2.15081387e-22 9.69621634e-03] [ 2.95970270e-03 2.15081402e-22 9.69621634e-03] [-1.32785664e-39 -4.10968830e-03 -9.54386242e-03] [ 1.32511384e-39 4.10968830e-03 -9.54386242e-03] [ 4.10968830e-03 -2.11701874e-22 -9.54386242e-03] [-4.10968830e-03 -2.11701874e-22 -9.54386242e-03] [-1.32511384e-39 -4.10968830e-03 9.54386242e-03] [-1.52729002e-29 4.10968830e-03 9.54386242e-03] [-4.10968830e-03 2.11701881e-22 9.54386242e-03] [ 4.10968830e-03 2.11701874e-22 9.54386242e-03] [ 1.52729002e-29 -6.08040012e-02 -1.93115962e-01] [ 1.95979747e-38 6.08040012e-02 -1.93115962e-01] [ 6.08040012e-02 -4.28369664e-21 -1.93115962e-01] [-6.08040012e-02 -4.28369657e-21 -1.93115962e-01] [ 3.05458004e-29 -6.08040012e-02 1.93115962e-01] [ 1.96534741e-38 6.08040012e-02 1.93115962e-01] [-6.08040012e-02 4.28369660e-21 1.93115962e-01] [ 6.08040012e-02 4.28369661e-21 1.93115962e-01] [-1.52729002e-28 2.40027451e-02 -1.32303200e-02] [-1.52729002e-28 -2.40027451e-02 -1.32303200e-02] [-2.40027451e-02 -2.93474844e-22 -1.32303200e-02] [ 2.40027451e-02 -2.93474844e-22 -1.32303200e-02] [ 1.22183202e-28 2.40027451e-02 1.32303200e-02] [-1.22183202e-28 -2.40027451e-02 1.32303200e-02] [ 2.40027451e-02 2.93475027e-22 1.32303200e-02] [-2.40027451e-02 2.93474966e-22 1.32303200e-02] [ 2.57064327e-02 -1.91750805e-01 -1.04458217e-01] [-2.57064327e-02 1.91750805e-01 -1.04458217e-01] [ 1.91750805e-01 2.57064327e-02 -1.04458217e-01] [-1.91750805e-01 -2.57064327e-02 -1.04458217e-01] [-2.57064327e-02 -1.91750805e-01 1.04458217e-01] [ 2.57064327e-02 1.91750805e-01 1.04458217e-01] [-1.91750805e-01 2.57064327e-02 1.04458217e-01] [ 1.91750805e-01 -2.57064327e-02 1.04458217e-01] [-2.57064327e-02 1.91750805e-01 1.04458217e-01] [ 2.57064327e-02 -1.91750805e-01 1.04458217e-01] [-1.91750805e-01 -2.57064327e-02 1.04458217e-01] [ 1.91750805e-01 2.57064327e-02 1.04458217e-01] [ 2.57064327e-02 1.91750805e-01 -1.04458217e-01] [-2.57064327e-02 -1.91750805e-01 -1.04458217e-01] [ 1.91750805e-01 -2.57064327e-02 -1.04458217e-01] [-1.91750805e-01 2.57064327e-02 -1.04458217e-01] [-1.10554777e-02 2.73703009e-03 1.50666770e-02] [ 1.10554777e-02 -2.73703009e-03 1.50666770e-02] [-2.73703009e-03 -1.10554777e-02 1.50666770e-02] [ 2.73703009e-03 1.10554777e-02 1.50666770e-02] [ 1.10554777e-02 2.73703009e-03 -1.50666770e-02] [-1.10554777e-02 -2.73703009e-03 -1.50666770e-02] [ 2.73703009e-03 -1.10554777e-02 -1.50666770e-02] [-2.73703009e-03 1.10554777e-02 -1.50666770e-02] [ 1.10554777e-02 -2.73703009e-03 -1.50666770e-02] [-1.10554777e-02 2.73703009e-03 -1.50666770e-02] [ 2.73703009e-03 1.10554777e-02 -1.50666770e-02] [-2.73703009e-03 -1.10554777e-02 -1.50666770e-02] [-1.10554777e-02 -2.73703009e-03 1.50666770e-02] [ 1.10554777e-02 2.73703009e-03 1.50666770e-02] [-2.73703009e-03 1.10554777e-02 1.50666770e-02] [ 2.73703009e-03 -1.10554777e-02 1.50666770e-02] [-3.88929867e-02 7.01786603e-03 4.33836678e-02] [ 3.88929867e-02 -7.01786603e-03 4.33836678e-02] [-7.01786603e-03 -3.88929867e-02 4.33836678e-02] [ 7.01786603e-03 3.88929867e-02 4.33836678e-02] [ 3.88929867e-02 7.01786603e-03 -4.33836678e-02] [-3.88929867e-02 -7.01786603e-03 -4.33836678e-02] [ 7.01786603e-03 -3.88929867e-02 -4.33836678e-02] [-7.01786603e-03 3.88929867e-02 -4.33836678e-02] [ 3.88929867e-02 -7.01786603e-03 -4.33836678e-02] [-3.88929867e-02 7.01786603e-03 -4.33836678e-02] [ 7.01786603e-03 3.88929867e-02 -4.33836678e-02] [-7.01786603e-03 -3.88929867e-02 -4.33836678e-02] [-3.88929867e-02 -7.01786603e-03 4.33836678e-02] [ 3.88929867e-02 7.01786603e-03 4.33836678e-02] [-7.01786603e-03 3.88929867e-02 4.33836678e-02] [ 7.01786603e-03 -3.88929867e-02 4.33836678e-02] [ 6.84543719e-02 1.72394598e-02 7.48499271e-03] [-6.84543719e-02 -1.72394598e-02 7.48499271e-03] [-1.72394598e-02 6.84543719e-02 7.48499271e-03] [ 1.72394598e-02 -6.84543719e-02 7.48499271e-03] [-6.84543719e-02 1.72394598e-02 -7.48499271e-03] [ 6.84543719e-02 -1.72394598e-02 -7.48499271e-03] [ 1.72394598e-02 6.84543719e-02 -7.48499271e-03] [-1.72394598e-02 -6.84543719e-02 -7.48499271e-03] [-6.84543719e-02 -1.72394598e-02 -7.48499271e-03] [ 6.84543719e-02 1.72394598e-02 -7.48499271e-03] [ 1.72394598e-02 -6.84543719e-02 -7.48499271e-03] [-1.72394598e-02 6.84543719e-02 -7.48499271e-03] [ 6.84543719e-02 -1.72394598e-02 7.48499271e-03] [-6.84543719e-02 1.72394598e-02 7.48499271e-03] [-1.72394598e-02 -6.84543719e-02 7.48499271e-03] [ 1.72394598e-02 6.84543719e-02 7.48499271e-03]] stress = [ 1.53853241e-03 1.53853241e-03 4.17477928e-03 1.31428027e-22 3.50005682e-42 -1.21675603e-55] energy per atom = -4.320413328212333 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0