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_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_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 08:45:08 -459.434264 1.350839 BFGS: 1 08:45:10 -459.846498 0.971777 BFGS: 2 08:45:13 -460.346803 0.825703 BFGS: 3 08:45:15 -460.448530 0.812381 BFGS: 4 08:45:17 -460.688094 0.783686 BFGS: 5 08:45:18 -460.875854 0.758698 BFGS: 6 08:45:21 -461.030211 0.736626 BFGS: 7 08:45:22 -461.162798 0.716834 BFGS: 8 08:45:23 -461.279747 0.698768 BFGS: 9 08:45:23 -461.384341 0.681989 BFGS: 10 08:45:24 -461.478479 0.666164 BFGS: 11 08:45:25 -461.563448 0.651043 BFGS: 12 08:45:26 -461.640347 0.636436 BFGS: 13 08:45:27 -461.710314 0.622194 BFGS: 14 08:45:27 -461.774605 0.608200 BFGS: 15 08:45:30 -461.834561 0.594361 BFGS: 16 08:45:31 -461.891507 0.580555 BFGS: 17 08:45:32 -461.946625 0.566680 BFGS: 18 08:45:33 -462.000902 0.552822 BFGS: 19 08:45:34 -462.055058 0.538941 BFGS: 20 08:45:35 -462.109582 0.525020 BFGS: 21 08:45:36 -462.164768 0.511056 BFGS: 22 08:45:38 -462.220765 0.497048 BFGS: 23 08:45:39 -462.277616 0.483001 BFGS: 24 08:45:40 -462.335294 0.468919 BFGS: 25 08:45:41 -462.393724 0.454811 BFGS: 26 08:45:41 -462.452797 0.440681 BFGS: 27 08:45:42 -462.512385 0.426538 BFGS: 28 08:45:43 -462.572342 0.412387 BFGS: 29 08:45:44 -462.634272 0.399760 BFGS: 30 08:45:45 -462.694947 0.385756 BFGS: 31 08:45:45 -462.755650 0.371754 BFGS: 32 08:45:46 -462.816247 0.357783 BFGS: 33 08:45:47 -462.876573 0.343849 BFGS: 34 08:45:48 -462.936459 0.329956 BFGS: 35 08:45:48 -462.995742 0.316475 BFGS: 36 08:45:48 -463.054257 0.313874 BFGS: 37 08:45:49 -463.111842 0.310088 BFGS: 38 08:45:49 -463.168341 0.305194 BFGS: 39 08:45:50 -463.223603 0.299264 BFGS: 40 08:45:50 -463.277470 0.292367 BFGS: 41 08:45:51 -463.329809 0.284547 BFGS: 42 08:45:52 -463.380491 0.275861 BFGS: 43 08:45:52 -463.429385 0.266372 BFGS: 44 08:45:53 -463.476371 0.256134 BFGS: 45 08:45:54 -463.521338 0.245200 BFGS: 46 08:45:54 -463.564181 0.233617 BFGS: 47 08:45:55 -463.604807 0.221429 BFGS: 48 08:45:56 -463.643128 0.208680 BFGS: 49 08:45:56 -463.679067 0.195406 BFGS: 50 08:45:57 -463.712553 0.181646 BFGS: 51 08:45:58 -463.743523 0.167432 BFGS: 52 08:45:58 -463.771922 0.152798 BFGS: 53 08:45:59 -463.797701 0.137774 BFGS: 54 08:46:00 -463.820821 0.122395 BFGS: 55 08:46:00 -463.841247 0.106697 BFGS: 56 08:46:01 -463.858953 0.095367 BFGS: 57 08:46:02 -463.877465 0.137571 BFGS: 58 08:46:03 -463.914016 0.197123 BFGS: 59 08:46:03 -463.941058 0.169750 BFGS: 60 08:46:04 -463.960661 0.149689 BFGS: 61 08:46:04 -463.976545 0.152311 BFGS: 62 08:46:05 -463.990792 0.155332 BFGS: 63 08:46:06 -464.004663 0.159859 BFGS: 64 08:46:07 -464.018927 0.165558 BFGS: 65 08:46:07 -464.034917 0.172414 BFGS: 66 08:46:08 -464.054185 0.180708 BFGS: 67 08:46:09 -464.078601 0.191111 BFGS: 68 08:46:09 -464.110422 0.204351 BFGS: 69 08:46:10 -464.151971 0.220806 BFGS: 70 08:46:10 -464.204658 0.240092 BFGS: 71 08:46:11 -464.267353 0.260736 BFGS: 72 08:46:12 -464.335252 0.280163 BFGS: 73 08:46:12 -464.403502 0.294178 BFGS: 74 08:46:13 -464.466798 0.307445 BFGS: 75 08:46:14 -464.520461 0.312313 BFGS: 76 08:46:15 -464.569972 0.333284 BFGS: 77 08:46:15 -464.613118 0.322557 BFGS: 78 08:46:16 -464.658583 0.309096 BFGS: 79 08:46:17 -464.697267 0.294715 BFGS: 80 08:46:18 -464.730395 0.316114 BFGS: 81 08:46:18 -464.759936 0.329612 BFGS: 82 08:46:19 -464.787121 0.332524 BFGS: 83 08:46:19 -464.812930 0.346351 BFGS: 84 08:46:20 -464.838430 0.369532 BFGS: 85 08:46:21 -464.865855 0.387795 BFGS: 86 08:46:21 -464.893629 0.388902 BFGS: 87 08:46:22 -464.921015 0.296162 BFGS: 88 08:46:22 -464.944199 0.263745 BFGS: 89 08:46:24 -464.957748 0.236882 BFGS: 90 08:46:24 -464.984874 0.198125 BFGS: 91 08:46:24 -464.998123 0.202453 BFGS: 92 08:46:25 -465.009262 0.186212 BFGS: 93 08:46:26 -465.034770 0.238935 BFGS: 94 08:46:27 -465.043392 0.242508 BFGS: 95 08:46:28 -465.056869 0.235991 BFGS: 96 08:46:29 -465.066355 0.250147 BFGS: 97 08:46:29 -465.073694 0.261166 BFGS: 98 08:46:30 -465.080442 0.268706 BFGS: 99 08:46:30 -465.087334 0.270243 BFGS: 100 08:46:31 -465.094284 0.260636 BFGS: 101 08:46:32 -465.099618 0.240818 BFGS: 102 08:46:32 -465.104183 0.293495 BFGS: 103 08:46:33 -465.107670 0.271240 BFGS: 104 08:46:35 -465.110951 0.276841 BFGS: 105 08:46:36 -465.122528 0.302433 BFGS: 106 08:46:36 -465.128481 0.312350 BFGS: 107 08:46:37 -465.134554 0.313882 BFGS: 108 08:46:37 -465.141312 0.310157 BFGS: 109 08:46:38 -465.148549 0.303127 BFGS: 110 08:46:39 -465.156011 0.294340 BFGS: 111 08:46:39 -465.163549 0.284933 BFGS: 112 08:46:39 -465.171102 0.283723 BFGS: 113 08:46:40 -465.178647 0.282644 BFGS: 114 08:46:40 -465.186172 0.280780 BFGS: 115 08:46:41 -465.193660 0.278288 BFGS: 116 08:46:41 -465.201092 0.275338 BFGS: 117 08:46:42 -465.208447 0.272113 BFGS: 118 08:46:43 -465.215707 0.268798 BFGS: 119 08:46:43 -465.222855 0.265580 BFGS: 120 08:46:44 -465.229882 0.262636 BFGS: 121 08:46:45 -465.236784 0.260097 BFGS: 122 08:46:45 -465.243572 0.258445 BFGS: 123 08:46:45 -465.250231 0.257696 BFGS: 124 08:46:46 -465.256766 0.257780 BFGS: 125 08:46:47 -465.263214 0.258865 BFGS: 126 08:46:47 -465.269605 0.261018 BFGS: 127 08:46:48 -465.275968 0.264262 BFGS: 128 08:46:49 -465.282333 0.268587 BFGS: 129 08:46:49 -465.288734 0.273943 BFGS: 130 08:46:50 -465.295203 0.280249 BFGS: 131 08:46:51 -465.301774 0.287394 BFGS: 132 08:46:52 -465.308477 0.295236 BFGS: 133 08:46:52 -465.315346 0.303608 BFGS: 134 08:46:53 -465.322409 0.312317 BFGS: 135 08:46:53 -465.329693 0.321146 BFGS: 136 08:46:54 -465.337219 0.329851 BFGS: 137 08:46:55 -465.345001 0.338138 BFGS: 138 08:46:56 -465.353069 0.345763 BFGS: 139 08:46:57 -465.361440 0.352353 BFGS: 140 08:46:58 -465.370085 0.357448 BFGS: 141 08:46:58 -465.378970 0.360629 BFGS: 142 08:46:59 -465.388035 0.361272 BFGS: 143 08:46:59 -465.397210 0.358584 BFGS: 144 08:46:59 -465.406439 0.352245 BFGS: 145 08:46:59 -465.415517 0.341076 BFGS: 146 08:47:00 -465.424252 0.323462 BFGS: 147 08:47:00 -465.432456 0.296175 BFGS: 148 08:47:01 -465.438736 0.265044 BFGS: 149 08:47:01 -465.443807 0.237617 BFGS: 150 08:47:02 -465.447792 0.218743 BFGS: 151 08:47:03 -465.450139 0.214847 BFGS: 152 08:47:04 -465.452427 0.216942 BFGS: 153 08:47:05 -465.454550 0.219934 BFGS: 154 08:47:05 -465.456427 0.221025 BFGS: 155 08:47:06 -465.458052 0.219147 BFGS: 156 08:47:07 -465.458877 0.216451 BFGS: 157 08:47:07 -465.459759 0.213572 BFGS: 158 08:47:08 -465.460210 0.213296 BFGS: 159 08:47:08 -465.460496 0.214262 BFGS: 160 08:47:09 -465.460704 0.215334 BFGS: 161 08:47:10 -465.460957 0.216171 BFGS: 162 08:47:11 -465.461223 0.215843 BFGS: 163 08:47:12 -465.461424 0.214007 BFGS: 164 08:47:14 -465.461519 0.211889 BFGS: 165 08:47:15 -465.461570 0.210078 BFGS: 166 08:47:16 -465.461606 0.208204 BFGS: 167 08:47:17 -465.461635 0.207760 BFGS: 168 08:47:17 -465.461657 0.209292 BFGS: 169 08:47:18 -465.461669 0.210695 BFGS: 170 08:47:18 -465.461676 0.211727 BFGS: 171 08:47:19 -465.461680 0.212375 BFGS: 172 08:47:19 -465.461683 0.212763 BFGS: 173 08:47:20 -465.461686 0.212837 BFGS: 174 08:47:20 -465.461688 0.212592 BFGS: 175 08:47:21 -465.461690 0.212233 BFGS: 176 08:47:22 -465.461691 0.211911 BFGS: 177 08:47:22 -465.461691 0.211687 BFGS: 178 08:47:23 -465.461692 0.211589 BFGS: 179 08:47:23 -465.461692 0.211601 BFGS: 180 08:47:24 -465.461692 0.211654 BFGS: 181 08:47:25 -465.461692 0.211699 BFGS: 182 08:47:25 -465.461692 0.211712 BFGS: 183 08:47:27 -465.461692 0.211692 BFGS: 184 08:47:28 -465.461692 0.211655 BFGS: 185 08:47:30 -465.461692 0.211618 BFGS: 186 08:47:32 -465.461692 0.211588 BFGS: 187 08:47:33 -465.461692 0.211568 BFGS: 188 08:47:34 -465.461692 0.211559 BFGS: 189 08:47:34 -465.461692 0.211560 BFGS: 190 08:47:35 -465.461692 0.211566 BFGS: 191 08:47:36 -465.461692 0.211574 BFGS: 192 08:47:37 -465.461692 0.211579 BFGS: 193 08:47:38 -465.461692 0.211584 BFGS: 194 08:47:39 -465.461692 0.211586 BFGS: 195 08:47:40 -465.461692 0.211588 BFGS: 196 08:47:40 -465.461692 0.211587 BFGS: 197 08:47:41 -465.461692 0.211586 BFGS: 198 08:47:42 -465.461692 0.211585 BFGS: 199 08:47:43 -465.461692 0.211584 BFGS: 200 08:47:45 -465.461692 0.211584 BFGS: 201 08:47:46 -465.461692 0.211584 BFGS: 202 08:47:47 -465.461692 0.211584 BFGS: 203 08:47:48 -465.461692 0.211585 BFGS: 204 08:47:49 -465.461692 0.211585 BFGS: 205 08:47:50 -465.461692 0.211585 BFGS: 206 08:47:51 -465.461692 0.211585 BFGS: 207 08:47:52 -465.461692 0.211585 BFGS: 208 08:47:53 -465.461692 0.211585 BFGS: 209 08:47:54 -465.461692 0.211585 BFGS: 210 08:47:55 -465.461692 0.211585 BFGS: 211 08:47:56 -465.461692 0.211585 BFGS: 212 08:47:57 -465.461692 0.211585 BFGS: 213 08:47:58 -465.461692 0.211585 BFGS: 214 08:47:59 -465.461692 0.211585 BFGS: 215 08:48:00 -465.461692 0.211585 BFGS: 216 08:48:01 -465.461692 0.211585 BFGS: 217 08:48:02 -465.461692 0.211585 BFGS: 218 08:48:03 -465.461692 0.211585 BFGS: 219 08:48:04 -465.461692 0.211585 BFGS: 220 08:48:05 -465.461692 0.211585 BFGS: 221 08:48:06 -465.461692 0.211585 BFGS: 222 08:48:08 -465.461692 0.211585 BFGS: 223 08:48:08 -465.461692 0.211585 BFGS: 224 08:48:09 -465.461692 0.211585 BFGS: 225 08:48:09 -465.461692 0.211585 BFGS: 226 08:48:10 -465.461692 0.211585 BFGS: 227 08:48:11 -465.461692 0.211585 BFGS: 228 08:48:12 -465.461692 0.211585 BFGS: 229 08:48:12 -465.461692 0.211585 BFGS: 230 08:48:13 -465.461692 0.211585 BFGS: 231 08:48:14 -465.461692 0.211585 BFGS: 232 08:48:15 -465.461692 0.211585 BFGS: 233 08:48:16 -465.461692 0.211585 BFGS: 234 08:48:16 -465.461692 0.211585 BFGS: 235 08:48:17 -465.461692 0.211585 BFGS: 236 08:48:17 -465.461692 0.211585 BFGS: 237 08:48:18 -465.461692 0.211585 BFGS: 238 08:48:19 -465.461692 0.211585 BFGS: 239 08:48:20 -465.461692 0.211585 BFGS: 240 08:48:21 -465.461692 0.211585 BFGS: 241 08:48:21 -465.461692 0.211585 BFGS: 242 08:48:22 -465.461692 0.211585 BFGS: 243 08:48:22 -465.461692 0.211585 BFGS: 244 08:48:23 -465.461692 0.211585 BFGS: 245 08:48:24 -465.461692 0.211585 BFGS: 246 08:48:24 -465.461692 0.211585 BFGS: 247 08:48:25 -465.461692 0.211585 BFGS: 248 08:48:26 -465.461692 0.211585 BFGS: 249 08:48:27 -465.461692 0.211585 BFGS: 250 08:48:28 -465.461692 0.211585 BFGS: 251 08:48:29 -465.461692 0.211585 BFGS: 252 08:48:29 -465.461692 0.211585 BFGS: 253 08:48:30 -465.461692 0.211585 BFGS: 254 08:48:31 -465.461692 0.211585 BFGS: 255 08:48:32 -465.461692 0.211585 BFGS: 256 08:48:33 -465.461692 0.211585 BFGS: 257 08:48:33 -465.461692 0.211585 BFGS: 258 08:48:34 -465.461692 0.211585 BFGS: 259 08:48:35 -465.461692 0.211585 BFGS: 260 08:48:36 -465.461692 0.211585 BFGS: 261 08:48:37 -465.461692 0.211585 BFGS: 262 08:48:38 -465.461692 0.211585 BFGS: 263 08:48:39 -465.461692 0.211585 BFGS: 264 08:48:40 -465.461692 0.211585 BFGS: 265 08:48:41 -465.461692 0.211585 BFGS: 266 08:48:41 -465.461692 0.211585 BFGS: 267 08:48:42 -465.461692 0.211585 BFGS: 268 08:48:43 -465.461692 0.211585 BFGS: 269 08:48:44 -465.461692 0.211585 BFGS: 270 08:48:45 -465.461692 0.211585 BFGS: 271 08:48:45 -465.461692 0.211585 BFGS: 272 08:48:46 -465.461692 0.211585 BFGS: 273 08:48:46 -465.461692 0.211585 BFGS: 274 08:48:47 -465.461692 0.211585 BFGS: 275 08:48:48 -465.461692 0.211585 BFGS: 276 08:48:49 -465.461692 0.211585 BFGS: 277 08:48:49 -465.461692 0.211585 BFGS: 278 08:48:50 -465.461692 0.211585 BFGS: 279 08:48:51 -465.461692 0.211585 BFGS: 280 08:48:52 -465.461692 0.211585 BFGS: 281 08:48:52 -465.461692 0.211585 BFGS: 282 08:48:53 -465.461692 0.211585 BFGS: 283 08:48:54 -465.461692 0.211585 BFGS: 284 08:48:55 -465.461692 0.211585 BFGS: 285 08:48:58 -465.461692 0.211585 BFGS: 286 08:49:00 -465.461692 0.211585 BFGS: 287 08:49:02 -465.461692 0.211585 BFGS: 288 08:49:04 -465.461692 0.211585 BFGS: 289 08:49:06 -465.461692 0.211585 BFGS: 290 08:49:07 -465.461692 0.211585 BFGS: 291 08:49:09 -465.461692 0.211585 BFGS: 292 08:49:10 -465.461692 0.211585 BFGS: 293 08:49:12 -465.461692 0.211585 BFGS: 294 08:49:13 -465.461692 0.211585 BFGS: 295 08:49:14 -465.461692 0.211585 BFGS: 296 08:49:15 -465.461692 0.211585 BFGS: 297 08:49:16 -465.461692 0.211585 BFGS: 298 08:49:16 -465.461692 0.211585 BFGS: 299 08:49:17 -465.461692 0.211585 BFGS: 300 08:49:17 -465.461692 0.211585 BFGS: 301 08:49:18 -465.461692 0.211585 BFGS: 302 08:49:19 -465.461692 0.211585 BFGS: 303 08:49:20 -465.461692 0.211585 BFGS: 304 08:49:20 -465.461692 0.211585 BFGS: 305 08:49:21 -465.461692 0.211585 BFGS: 306 08:49:22 -465.461692 0.211585 BFGS: 307 08:49:23 -465.461692 0.211585 BFGS: 308 08:49:25 -465.461692 0.211585 BFGS: 309 08:49:26 -465.461692 0.211585 BFGS: 310 08:49:28 -465.461692 0.211585 BFGS: 311 08:49:29 -465.461692 0.211585 BFGS: 312 08:49:30 -465.461692 0.211585 BFGS: 313 08:49:31 -465.461692 0.211585 BFGS: 314 08:49:32 -465.461692 0.211585 BFGS: 315 08:49:33 -465.461692 0.211585 BFGS: 316 08:49:34 -465.461692 0.211585 BFGS: 317 08:49:35 -465.461692 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-465.461692 0.211585 BFGS: 9948 12:12:18 -465.461692 0.211585 BFGS: 9949 12:12:19 -465.461692 0.211585 BFGS: 9950 12:12:20 -465.461692 0.211585 BFGS: 9951 12:12:20 -465.461692 0.211585 BFGS: 9952 12:12:21 -465.461692 0.211585 BFGS: 9953 12:12:23 -465.461692 0.211585 BFGS: 9954 12:12:25 -465.461692 0.211585 BFGS: 9955 12:12:27 -465.461692 0.211585 BFGS: 9956 12:12:29 -465.461692 0.211585 BFGS: 9957 12:12:30 -465.461692 0.211585 BFGS: 9958 12:12:32 -465.461692 0.211585 BFGS: 9959 12:12:33 -465.461692 0.211585 BFGS: 9960 12:12:33 -465.461692 0.211585 BFGS: 9961 12:12:34 -465.461692 0.211585 BFGS: 9962 12:12:35 -465.461692 0.211585 BFGS: 9963 12:12:37 -465.461692 0.211585 BFGS: 9964 12:12:38 -465.461692 0.211585 BFGS: 9965 12:12:40 -465.461692 0.211585 BFGS: 9966 12:12:40 -465.461692 0.211585 BFGS: 9967 12:12:41 -465.461692 0.211585 BFGS: 9968 12:12:41 -465.461692 0.211585 BFGS: 9969 12:12:42 -465.461692 0.211585 BFGS: 9970 12:12:44 -465.461692 0.211585 BFGS: 9971 12:12:45 -465.461692 0.211585 BFGS: 9972 12:12:48 -465.461692 0.211585 BFGS: 9973 12:12:49 -465.461692 0.211585 BFGS: 9974 12:12:50 -465.461692 0.211585 BFGS: 9975 12:12:51 -465.461692 0.211585 BFGS: 9976 12:12:52 -465.461692 0.211585 BFGS: 9977 12:12:52 -465.461692 0.211585 BFGS: 9978 12:12:55 -465.461692 0.211585 BFGS: 9979 12:12:59 -465.461692 0.211585 BFGS: 9980 12:13:01 -465.461692 0.211585 BFGS: 9981 12:13:03 -465.461692 0.211585 BFGS: 9982 12:13:04 -465.461692 0.211585 BFGS: 9983 12:13:05 -465.461692 0.211585 BFGS: 9984 12:13:06 -465.461692 0.211585 BFGS: 9985 12:13:06 -465.461692 0.211585 BFGS: 9986 12:13:07 -465.461692 0.211585 BFGS: 9987 12:13:08 -465.461692 0.211585 BFGS: 9988 12:13:08 -465.461692 0.211585 BFGS: 9989 12:13:09 -465.461692 0.211585 BFGS: 9990 12:13:10 -465.461692 0.211585 BFGS: 9991 12:13:11 -465.461692 0.211585 BFGS: 9992 12:13:12 -465.461692 0.211585 BFGS: 9993 12:13:12 -465.461692 0.211585 BFGS: 9994 12:13:13 -465.461692 0.211585 BFGS: 9995 12:13:16 -465.461692 0.211585 BFGS: 9996 12:13:18 -465.461692 0.211585 BFGS: 9997 12:13:20 -465.461692 0.211585 BFGS: 9998 12:13:21 -465.461692 0.211585 BFGS: 9999 12:13:22 -465.461692 0.211585 BFGS: 10000 12:13:24 -465.461692 0.211585 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.19311596009232446 eV/Angstrom Maximum stress component: 0.00417477927677219 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 = [[0.00000000e+00 4.67180952e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.29165116e-31 1.86962986e-01 9.42852212e-01] [3.31768977e-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 3.44565834e-31 5.71477883e-02] [8.13037014e-01 1.74033699e-32 5.71477883e-02] [2.02789966e-32 1.23505118e-01 8.49154461e-01] [1.60986753e-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 0.00000000e+00 1.50845539e-01] [1.52035862e-31 3.79777716e-01 5.20994692e-01] [0.00000000e+00 6.20222284e-01 5.20994692e-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 9.79005308e-01] [5.00000000e-01 1.20222284e-01 9.79005308e-01] [3.79777716e-01 1.50805995e-31 4.79005308e-01] [6.20222284e-01 4.55601224e-32 4.79005308e-01] [5.31917755e-32 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 0.00000000e+00 3.99948434e-01] [7.60225531e-01 2.08183896e-31 3.99948434e-01] [0.00000000e+00 3.79597114e-01 6.76168934e-01] [8.59929558e-32 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 0.00000000e+00 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 7.42549194e-01] [8.43393769e-01 6.18920713e-01 7.42549194e-01] [1.18920713e-01 6.56606231e-01 2.42549194e-01] [8.81079287e-01 3.43393769e-01 2.42549194e-01] [3.43393769e-01 8.81079287e-01 7.57450806e-01] [6.56606231e-01 1.18920713e-01 7.57450806e-01] [3.81079287e-01 1.56606231e-01 2.57450806e-01] [6.18920713e-01 8.43393769e-01 2.57450806e-01] [3.43393769e-01 1.18920713e-01 7.57450806e-01] [6.56606231e-01 8.81079287e-01 7.57450806e-01] [3.81079287e-01 8.43393769e-01 2.57450806e-01] [6.18920713e-01 1.56606231e-01 2.57450806e-01] [1.56606231e-01 6.18920713e-01 7.42549194e-01] [8.43393769e-01 3.81079287e-01 7.42549194e-01] [1.18920713e-01 3.43393769e-01 2.42549194e-01] [8.81079287e-01 6.56606231e-01 2.42549194e-01]] cellpar = Cell([[9.680350572639874, -5.193258039078515e-37, -9.508706935329239e-40], [1.1535591972395636e-36, 9.680350572642242, -2.477656755621707e-18], [-9.631604983363596e-38, -5.0033980148704665e-18, 24.109711146866136]]) forces = [[-9.16374014e-29 4.91610989e-66 9.00125659e-69] [ 5.34551508e-29 -1.57879403e-47 7.60768342e-29] [ 1.52729002e-29 6.47892832e-03 -4.88819663e-03] [-1.52729002e-29 -6.47892832e-03 -4.88819663e-03] [-6.47892832e-03 1.01442912e-21 -4.88819663e-03] [ 6.47892832e-03 1.01442911e-21 -4.88819663e-03] [-2.67275754e-29 6.47892832e-03 4.88819663e-03] [ 2.86366879e-29 -6.47892832e-03 4.88819663e-03] [ 6.47892832e-03 -1.01442913e-21 4.88819663e-03] [-6.47892832e-03 -1.01442913e-21 4.88819663e-03] [-3.13957724e-40 -2.95970412e-03 -9.69621732e-03] [ 3.91428694e-40 2.95970412e-03 -9.69621732e-03] [ 2.95970412e-03 2.01221965e-21 -9.69621732e-03] [-2.95970412e-03 2.01221966e-21 -9.69621732e-03] [-3.91428694e-40 -2.95970412e-03 9.69621732e-03] [ 3.13957724e-40 2.95970412e-03 9.69621732e-03] [-2.95970412e-03 -2.01221965e-21 9.69621732e-03] [ 2.95970412e-03 -2.01221966e-21 9.69621732e-03] [ 3.05458005e-29 -4.10968394e-03 -9.54386285e-03] [ 5.27857424e-40 4.10968394e-03 -9.54386285e-03] [ 4.10968394e-03 1.98060208e-21 -9.54386285e-03] [-4.10968394e-03 1.98060205e-21 -9.54386285e-03] [-1.52729002e-29 -4.10968394e-03 9.54386285e-03] [ 4.58187007e-29 4.10968394e-03 9.54386285e-03] [-4.10968394e-03 -1.98060210e-21 9.54386285e-03] [ 4.10968394e-03 -1.98060204e-21 9.54386285e-03] [-3.05458005e-29 -6.08040039e-02 -1.93115960e-01] [-3.05458005e-29 6.08040039e-02 -1.93115960e-01] [ 6.08040039e-02 4.00766316e-20 -1.93115960e-01] [-6.08040039e-02 4.00766316e-20 -1.93115960e-01] [-8.01719079e-39 -6.08040039e-02 1.93115960e-01] [ 6.10916009e-29 6.08040039e-02 1.93115960e-01] [-6.08040039e-02 -4.00766316e-20 1.93115960e-01] [ 6.08040039e-02 -4.00766316e-20 1.93115960e-01] [-3.05458005e-29 2.40027457e-02 -1.32303201e-02] [-4.58187007e-29 -2.40027457e-02 -1.32303201e-02] [-2.40027457e-02 2.74563875e-21 -1.32303201e-02] [ 2.40027457e-02 2.74563875e-21 -1.32303201e-02] [ 2.80743384e-39 2.40027457e-02 1.32303201e-02] [-2.91314163e-39 -2.40027457e-02 1.32303201e-02] [ 2.40027457e-02 -2.74563884e-21 1.32303201e-02] [-2.40027457e-02 -2.74563860e-21 1.32303201e-02] [ 2.57064340e-02 -1.91750805e-01 -1.04458216e-01] [-2.57064340e-02 1.91750805e-01 -1.04458216e-01] [ 1.91750805e-01 2.57064340e-02 -1.04458216e-01] [-1.91750805e-01 -2.57064340e-02 -1.04458216e-01] [-2.57064340e-02 -1.91750805e-01 1.04458216e-01] [ 2.57064340e-02 1.91750805e-01 1.04458216e-01] [-1.91750805e-01 2.57064340e-02 1.04458216e-01] [ 1.91750805e-01 -2.57064340e-02 1.04458216e-01] [-2.57064340e-02 1.91750805e-01 1.04458216e-01] [ 2.57064340e-02 -1.91750805e-01 1.04458216e-01] [-1.91750805e-01 -2.57064340e-02 1.04458216e-01] [ 1.91750805e-01 2.57064340e-02 1.04458216e-01] [ 2.57064340e-02 1.91750805e-01 -1.04458216e-01] [-2.57064340e-02 -1.91750805e-01 -1.04458216e-01] [ 1.91750805e-01 -2.57064340e-02 -1.04458216e-01] [-1.91750805e-01 2.57064340e-02 -1.04458216e-01] [-1.10554779e-02 2.73703247e-03 1.50666776e-02] [ 1.10554779e-02 -2.73703247e-03 1.50666776e-02] [-2.73703247e-03 -1.10554779e-02 1.50666776e-02] [ 2.73703247e-03 1.10554779e-02 1.50666776e-02] [ 1.10554779e-02 2.73703247e-03 -1.50666776e-02] [-1.10554779e-02 -2.73703247e-03 -1.50666776e-02] [ 2.73703247e-03 -1.10554779e-02 -1.50666776e-02] [-2.73703247e-03 1.10554779e-02 -1.50666776e-02] [ 1.10554779e-02 -2.73703247e-03 -1.50666776e-02] [-1.10554779e-02 2.73703247e-03 -1.50666776e-02] [ 2.73703247e-03 1.10554779e-02 -1.50666776e-02] [-2.73703247e-03 -1.10554779e-02 -1.50666776e-02] [-1.10554779e-02 -2.73703247e-03 1.50666776e-02] [ 1.10554779e-02 2.73703247e-03 1.50666776e-02] [-2.73703247e-03 1.10554779e-02 1.50666776e-02] [ 2.73703247e-03 -1.10554779e-02 1.50666776e-02] [-3.88929861e-02 7.01786460e-03 4.33836673e-02] [ 3.88929861e-02 -7.01786460e-03 4.33836673e-02] [-7.01786460e-03 -3.88929861e-02 4.33836673e-02] [ 7.01786460e-03 3.88929861e-02 4.33836673e-02] [ 3.88929861e-02 7.01786460e-03 -4.33836673e-02] [-3.88929861e-02 -7.01786460e-03 -4.33836673e-02] [ 7.01786460e-03 -3.88929861e-02 -4.33836673e-02] [-7.01786460e-03 3.88929861e-02 -4.33836673e-02] [ 3.88929861e-02 -7.01786460e-03 -4.33836673e-02] [-3.88929861e-02 7.01786460e-03 -4.33836673e-02] [ 7.01786460e-03 3.88929861e-02 -4.33836673e-02] [-7.01786460e-03 -3.88929861e-02 -4.33836673e-02] [-3.88929861e-02 -7.01786460e-03 4.33836673e-02] [ 3.88929861e-02 7.01786460e-03 4.33836673e-02] [-7.01786460e-03 3.88929861e-02 4.33836673e-02] [ 7.01786460e-03 -3.88929861e-02 4.33836673e-02] [ 6.84543714e-02 1.72394584e-02 7.48499346e-03] [-6.84543714e-02 -1.72394584e-02 7.48499346e-03] [-1.72394584e-02 6.84543714e-02 7.48499346e-03] [ 1.72394584e-02 -6.84543714e-02 7.48499346e-03] [-6.84543714e-02 1.72394584e-02 -7.48499346e-03] [ 6.84543714e-02 -1.72394584e-02 -7.48499346e-03] [ 1.72394584e-02 6.84543714e-02 -7.48499346e-03] [-1.72394584e-02 -6.84543714e-02 -7.48499346e-03] [-6.84543714e-02 -1.72394584e-02 -7.48499346e-03] [ 6.84543714e-02 1.72394584e-02 -7.48499346e-03] [ 1.72394584e-02 -6.84543714e-02 -7.48499346e-03] [-1.72394584e-02 6.84543714e-02 -7.48499346e-03] [ 6.84543714e-02 -1.72394584e-02 7.48499346e-03] [-6.84543714e-02 1.72394584e-02 7.48499346e-03] [-1.72394584e-02 -6.84543714e-02 7.48499346e-03] [ 1.72394584e-02 6.84543714e-02 7.48499346e-03]] stress = [1.53853239e-03 1.53853239e-03 4.17477928e-03 1.25659753e-18 4.32640638e-31 1.19629548e-46] energy per atom = -4.320413328237249 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0