element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_gh2i4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.178', '0.97388912', '0.53089293', '77.5653', '0.85547657', '0.75914073', '0.90156947', '0.88940569', '0.73338116', '0.38911088', '0.81119318', '0.87188646', '0.13432788', '0.37403541', '0.31896317', '0.79550105', '0.67100394', '0.82070635', '0.41129064', '0.84664328', '0.86136549', '0.46695906', '0.39701308', '0.38718031', '0.95531743', '0.76595522', '0.88793193', '0.34995355', '0.38750062', '0.28026395', '0.5883036'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.85547657 0. ] [0. 0.75914073 0.5 ] [0.09843053 0. 0.11059431] [0.26661884 0. 0.61088912] [0.18880682 0.87188646 0.86567212] [0.62596459 0.31896317 0.20449895] [0.32899606 0.82070635 0.58870936] [0.15335672 0.86136549 0.53304094] [0.60298692 0.38718031 0.04468257] [0.23404478 0.88793193 0.65004645] [0.61249938 0.28026395 0.4116964 ]] spacegroup = 12 cell = [[14.178, 0, 0], [0, 13.8078, 0], [1.6207647411772, 0, 7.3504320045666]] ========================================= Step Time Energy fmax BFGS: 0 19:03:50 -472.552541 0.9073 BFGS: 1 19:03:51 -473.048763 0.9782 BFGS: 2 19:03:51 -470.382867 14.1663 BFGS: 3 19:03:52 -473.805038 1.0560 BFGS: 4 19:03:53 -474.018797 0.8024 BFGS: 5 19:03:54 -474.339098 1.0751 BFGS: 6 19:03:54 -472.503825 16.3502 BFGS: 7 19:03:54 -474.441571 1.2813 BFGS: 8 19:03:54 -474.509067 1.3570 BFGS: 9 19:03:55 -474.577156 3.2097 BFGS: 10 19:03:56 -474.701198 0.6035 BFGS: 11 19:03:56 -474.731407 0.3940 BFGS: 12 19:03:57 -474.764975 0.9659 BFGS: 13 19:03:58 -474.793963 0.4494 BFGS: 14 19:03:58 -474.819490 0.3294 BFGS: 15 19:03:59 -474.852640 0.3614 BFGS: 16 19:03:59 -474.888700 0.3721 BFGS: 17 19:04:00 -474.921554 0.3098 BFGS: 18 19:04:00 -474.954811 0.3046 BFGS: 19 19:04:01 -474.988715 0.2757 BFGS: 20 19:04:01 -475.023054 0.2660 BFGS: 21 19:04:02 -475.057510 0.2529 BFGS: 22 19:04:02 -475.091841 0.2917 BFGS: 23 19:04:03 -475.125872 0.3200 BFGS: 24 19:04:04 -475.159586 0.3357 BFGS: 25 19:04:05 -475.193187 0.3578 BFGS: 26 19:04:05 -475.225960 0.3566 BFGS: 27 19:04:07 -475.257542 0.3680 BFGS: 28 19:04:07 -475.288208 0.3632 BFGS: 29 19:04:08 -475.317734 0.3606 BFGS: 30 19:04:09 -475.346171 0.3497 BFGS: 31 19:04:10 -475.373483 0.3400 BFGS: 32 19:04:10 -475.399781 0.3330 BFGS: 33 19:04:11 -475.425205 0.3287 BFGS: 34 19:04:11 -475.449981 0.3615 BFGS: 35 19:04:12 -475.474815 0.4279 BFGS: 36 19:04:13 -475.499801 0.5782 BFGS: 37 19:04:13 -475.525594 0.6154 BFGS: 38 19:04:14 -475.545118 0.3847 BFGS: 39 19:04:14 -475.558352 0.9973 BFGS: 40 19:04:14 -475.583345 0.5415 BFGS: 41 19:04:15 -475.614386 0.3818 BFGS: 42 19:04:15 -475.635335 0.4934 BFGS: 43 19:04:16 -475.655632 0.3923 BFGS: 44 19:04:16 -475.675734 0.1839 BFGS: 45 19:04:16 -475.690392 0.1558 BFGS: 46 19:04:17 -475.697099 0.1314 BFGS: 47 19:04:18 -475.705339 0.1376 BFGS: 48 19:04:18 -475.709119 0.0749 BFGS: 49 19:04:19 -475.715367 0.0891 BFGS: 50 19:04:20 -475.716449 0.0799 BFGS: 51 19:04:20 -475.719006 0.0614 BFGS: 52 19:04:21 -475.721197 0.0647 BFGS: 53 19:04:21 -475.724720 0.0659 BFGS: 54 19:04:22 -475.727222 0.0610 BFGS: 55 19:04:23 -475.730095 0.0532 BFGS: 56 19:04:24 -475.733936 0.0511 BFGS: 57 19:04:24 -475.739596 0.0751 BFGS: 58 19:04:25 -475.745579 0.0884 BFGS: 59 19:04:26 -475.750344 0.0578 BFGS: 60 19:04:26 -475.754101 0.0616 BFGS: 61 19:04:27 -475.754865 0.0515 BFGS: 62 19:04:28 -475.755085 0.0526 BFGS: 63 19:04:28 -475.755210 0.0651 BFGS: 64 19:04:29 -475.755318 0.0700 BFGS: 65 19:04:29 -475.756275 0.0874 BFGS: 66 19:04:30 -475.757693 0.0521 BFGS: 67 19:04:31 -475.758868 0.0467 BFGS: 68 19:04:31 -475.759398 0.0430 BFGS: 69 19:04:32 -475.760645 0.1444 BFGS: 70 19:04:32 -475.759919 3.6406 BFGS: 71 19:04:33 -475.760560 0.5414 BFGS: 72 19:04:33 -475.763199 0.3756 BFGS: 73 19:04:34 -475.765320 0.1650 BFGS: 74 19:04:35 -475.772658 0.3663 BFGS: 75 19:04:35 -475.498754 14.1844 BFGS: 76 19:04:36 -475.773420 0.3720 BFGS: 77 19:04:37 -475.775401 0.4116 BFGS: 78 19:04:37 -475.780654 0.5763 BFGS: 79 19:04:38 -475.648586 7.8809 BFGS: 80 19:04:38 -475.709981 5.2319 BFGS: 81 19:04:39 -475.661937 4.4533 BFGS: 82 19:04:40 -475.728115 1.5763 BFGS: 83 19:04:41 -475.759872 1.4332 BFGS: 84 19:04:41 -475.621123 10.8341 BFGS: 85 19:04:42 -475.779447 1.0830 BFGS: 86 19:04:42 -475.790701 0.7556 BFGS: 87 19:04:43 -475.724337 5.5763 BFGS: 88 19:04:43 -475.795493 0.5773 BFGS: 89 19:04:44 -475.797587 0.4289 BFGS: 90 19:04:44 -475.798525 0.4336 BFGS: 91 19:04:45 -475.800026 0.1576 BFGS: 92 19:04:45 -475.800500 0.1223 BFGS: 93 19:04:45 -475.802011 0.1895 BFGS: 94 19:04:45 -475.802290 0.2234 BFGS: 95 19:04:46 -475.803143 0.3567 BFGS: 96 19:04:46 -475.803531 0.3475 BFGS: 97 19:04:47 -475.803977 0.2184 BFGS: 98 19:04:47 -475.804317 0.0727 BFGS: 99 19:04:48 -475.804550 0.0574 BFGS: 100 19:04:48 -475.804799 0.0611 BFGS: 101 19:04:49 -475.804835 0.0657 BFGS: 102 19:04:50 -475.804653 0.0678 BFGS: 103 19:04:51 -475.804308 0.0746 BFGS: 104 19:04:51 -475.803776 0.0810 BFGS: 105 19:04:52 -475.803177 0.1247 BFGS: 106 19:04:52 -475.802768 0.1450 BFGS: 107 19:04:52 -475.802904 0.1205 BFGS: 108 19:04:52 -475.803594 0.0688 BFGS: 109 19:04:52 -475.804288 0.0461 BFGS: 110 19:04:52 -475.804447 0.0420 BFGS: 111 19:04:53 -475.804062 0.0433 BFGS: 112 19:04:53 -475.803365 0.0423 BFGS: 113 19:04:54 -475.802344 0.0503 BFGS: 114 19:04:55 -475.801060 0.0588 BFGS: 115 19:04:55 -475.800113 0.0488 BFGS: 116 19:04:56 -475.799885 0.0424 BFGS: 117 19:04:57 -475.799975 0.0396 BFGS: 118 19:04:58 -475.800081 0.0366 BFGS: 119 19:04:58 -475.800079 0.0351 BFGS: 120 19:04:59 -475.799928 0.0328 BFGS: 121 19:04:59 -475.799711 0.0309 BFGS: 122 19:05:00 -475.799488 0.0315 BFGS: 123 19:05:01 -475.799336 0.0433 BFGS: 124 19:05:01 -475.799429 0.0491 BFGS: 125 19:05:02 -475.799877 0.0427 BFGS: 126 19:05:02 -475.800536 0.0368 BFGS: 127 19:05:03 -475.801287 0.0356 BFGS: 128 19:05:03 -475.802234 0.0440 BFGS: 129 19:05:04 -475.803353 0.0587 BFGS: 130 19:05:04 -475.804151 0.0587 BFGS: 131 19:05:05 -475.804095 0.0393 BFGS: 132 19:05:05 -475.803724 0.0335 BFGS: 133 19:05:06 -475.803601 0.0331 BFGS: 134 19:05:06 -475.803596 0.0330 BFGS: 135 19:05:07 -475.803681 0.0329 BFGS: 136 19:05:08 -475.803853 0.0330 BFGS: 137 19:05:08 -475.804076 0.0358 BFGS: 138 19:05:09 -475.804242 0.0379 BFGS: 139 19:05:10 -475.804218 0.0381 BFGS: 140 19:05:10 -475.803947 0.0361 BFGS: 141 19:05:11 -475.803630 0.0337 BFGS: 142 19:05:11 -475.803514 0.0334 BFGS: 143 19:05:12 -475.803538 0.0336 BFGS: 144 19:05:14 -475.803593 0.0337 BFGS: 145 19:05:14 -475.803662 0.0339 BFGS: 146 19:05:14 -475.803726 0.0341 BFGS: 147 19:05:15 -475.803825 0.0346 BFGS: 148 19:05:15 -475.803935 0.0350 BFGS: 149 19:05:16 -475.804040 0.0351 BFGS: 150 19:05:17 -475.804083 0.0347 BFGS: 151 19:05:18 -475.803998 0.0339 BFGS: 152 19:05:18 -475.803713 0.0330 BFGS: 153 19:05:19 -475.803189 0.0359 BFGS: 154 19:05:20 -475.802604 0.0402 BFGS: 155 19:05:20 -475.802378 0.0331 BFGS: 156 19:05:21 -475.802531 0.0318 BFGS: 157 19:05:22 -475.802669 0.0321 BFGS: 158 19:05:23 -475.802716 0.0322 BFGS: 159 19:05:24 -475.802766 0.0322 BFGS: 160 19:05:24 -475.802771 0.0322 BFGS: 161 19:05:24 -475.802790 0.0324 BFGS: 162 19:05:25 -475.802805 0.0325 BFGS: 163 19:05:26 -475.802831 0.0327 BFGS: 164 19:05:26 -475.802870 0.0330 BFGS: 165 19:05:26 -475.802937 0.0335 BFGS: 166 19:05:27 -475.803050 0.0343 BFGS: 167 19:05:28 -475.803246 0.0357 BFGS: 168 19:05:28 -475.803597 0.0396 BFGS: 169 19:05:29 -475.804069 0.0488 BFGS: 170 19:05:29 -475.804475 0.0546 BFGS: 171 19:05:31 -475.804852 0.0585 BFGS: 172 19:05:31 -475.805214 0.0610 BFGS: 173 19:05:32 -475.805565 0.0625 BFGS: 174 19:05:32 -475.805908 0.0634 BFGS: 175 19:05:33 -475.806245 0.0637 BFGS: 176 19:05:33 -475.806576 0.0636 BFGS: 177 19:05:34 -475.806901 0.0632 BFGS: 178 19:05:35 -475.807221 0.0626 BFGS: 179 19:05:35 -475.807534 0.0617 BFGS: 180 19:05:36 -475.807841 0.0606 BFGS: 181 19:05:36 -475.808141 0.0594 BFGS: 182 19:05:37 -475.808435 0.0581 BFGS: 183 19:05:38 -475.808721 0.0567 BFGS: 184 19:05:38 -475.809001 0.0552 BFGS: 185 19:05:39 -475.809272 0.0537 BFGS: 186 19:05:40 -475.809537 0.0521 BFGS: 187 19:05:41 -475.809793 0.0505 BFGS: 188 19:05:41 -475.810042 0.0488 BFGS: 189 19:05:41 -475.810284 0.0472 BFGS: 190 19:05:42 -475.810517 0.0455 BFGS: 191 19:05:42 -475.810743 0.0439 BFGS: 192 19:05:43 -475.810962 0.0422 BFGS: 193 19:05:43 -475.811172 0.0405 BFGS: 194 19:05:44 -475.811376 0.0389 BFGS: 195 19:05:44 -475.811572 0.0373 BFGS: 196 19:05:45 -475.811760 0.0356 BFGS: 197 19:05:46 -475.811941 0.0340 BFGS: 198 19:05:46 -475.812115 0.0324 BFGS: 199 19:05:47 -475.812281 0.0309 BFGS: 200 19:05:48 -475.812440 0.0293 BFGS: 201 19:05:48 -475.812592 0.0278 BFGS: 202 19:05:48 -475.812738 0.0263 BFGS: 203 19:05:49 -475.812876 0.0248 BFGS: 204 19:05:50 -475.813008 0.0234 BFGS: 205 19:05:50 -475.813132 0.0220 BFGS: 206 19:05:51 -475.813250 0.0206 BFGS: 207 19:05:51 -475.813362 0.0193 BFGS: 208 19:05:52 -475.813467 0.0183 BFGS: 209 19:05:53 -475.813565 0.0174 BFGS: 210 19:05:53 -475.813658 0.0166 BFGS: 211 19:05:54 -475.813744 0.0157 BFGS: 212 19:05:54 -475.813824 0.0157 BFGS: 213 19:05:55 -475.813898 0.0156 BFGS: 214 19:05:56 -475.813966 0.0156 BFGS: 215 19:05:56 -475.814028 0.0155 BFGS: 216 19:05:57 -475.814085 0.0154 BFGS: 217 19:05:57 -475.814136 0.0154 BFGS: 218 19:05:57 -475.814182 0.0153 BFGS: 219 19:05:58 -475.814223 0.0152 BFGS: 220 19:05:58 -475.814258 0.0151 BFGS: 221 19:05:58 -475.814289 0.0149 BFGS: 222 19:05:58 -475.814315 0.0148 BFGS: 223 19:05:58 -475.814337 0.0147 BFGS: 224 19:05:58 -475.814354 0.0148 BFGS: 225 19:05:58 -475.814368 0.0154 BFGS: 226 19:05:59 -475.814379 0.0159 BFGS: 227 19:05:59 -475.814387 0.0165 BFGS: 228 19:05:59 -475.814394 0.0170 BFGS: 229 19:06:00 -475.814402 0.0175 BFGS: 230 19:06:00 -475.814415 0.0179 BFGS: 231 19:06:00 -475.814433 0.0180 BFGS: 232 19:06:01 -475.814475 0.0182 BFGS: 233 19:06:01 -475.814498 0.0181 BFGS: 234 19:06:02 -475.814578 0.0181 BFGS: 235 19:06:02 -475.814629 0.0182 BFGS: 236 19:06:03 -475.814671 0.0182 BFGS: 237 19:06:03 -475.814695 0.0180 BFGS: 238 19:06:03 -475.814714 0.0176 BFGS: 239 19:06:04 -475.814738 0.0169 BFGS: 240 19:06:05 -475.814783 0.0160 BFGS: 241 19:06:05 -475.814874 0.0185 BFGS: 242 19:06:06 -475.815042 0.0252 BFGS: 243 19:06:06 -475.815341 0.0332 BFGS: 244 19:06:07 -475.815874 0.0431 BFGS: 245 19:06:08 -475.817087 0.0619 BFGS: 246 19:06:08 -475.817462 0.0618 BFGS: 247 19:06:09 -475.817726 0.0588 BFGS: 248 19:06:10 -475.817959 0.0548 BFGS: 249 19:06:10 -475.818171 0.0503 BFGS: 250 19:06:11 -475.818368 0.0456 BFGS: 251 19:06:12 -475.818551 0.0408 BFGS: 252 19:06:12 -475.818720 0.0360 BFGS: 253 19:06:13 -475.818876 0.0311 BFGS: 254 19:06:13 -475.819022 0.0262 BFGS: 255 19:06:14 -475.819155 0.0213 BFGS: 256 19:06:14 -475.819278 0.0165 BFGS: 257 19:06:15 -475.819392 0.0117 BFGS: 258 19:06:16 -475.819499 0.0074 BFGS: 259 19:06:16 -475.819604 0.0031 BFGS: 260 19:06:16 -475.819664 0.0005 BFGS: 261 19:06:17 -475.819675 0.0002 BFGS: 262 19:06:18 -475.819683 0.0000 BFGS: 263 19:06:18 -475.819683 0.0000 BFGS: 264 19:06:19 -475.819683 0.0000 BFGS: 265 19:06:19 -475.819683 0.0000 BFGS: 266 19:06:21 -475.819683 0.0001 BFGS: 267 19:06:21 -475.819674 0.0007 BFGS: 268 19:06:22 -475.819683 0.0000 BFGS: 269 19:06:22 -475.819683 0.0000 BFGS: 270 19:06:23 -475.819683 0.0000 BFGS: 271 19:06:23 -475.819683 0.0000 BFGS: 272 19:06:24 -475.819683 0.0000 BFGS: 273 19:06:25 -475.819683 0.0000 BFGS: 274 19:06:26 -475.819683 0.0000 BFGS: 275 19:06:26 -475.819683 0.0000 BFGS: 276 19:06:27 -475.819683 0.0000 BFGS: 277 19:06:28 -475.819683 0.0000 BFGS: 278 19:06:28 -475.819683 0.0000 BFGS: 279 19:06:29 -475.819683 0.0000 BFGS: 280 19:06:29 -475.819683 0.0001 BFGS: 281 19:06:29 -475.819683 0.0000 BFGS: 282 19:06:30 -475.819683 0.0000 BFGS: 283 19:06:31 -475.819683 0.0000 BFGS: 284 19:06:31 -475.819683 0.0000 BFGS: 285 19:06:32 -475.819683 0.0000 BFGS: 286 19:06:33 -475.819683 0.0000 BFGS: 287 19:06:33 -475.819683 0.0000 BFGS: 288 19:06:34 -475.819683 0.0000 BFGS: 289 19:06:35 -475.819683 0.0000 BFGS: 290 19:06:36 -475.819683 0.0001 BFGS: 291 19:06:36 -475.819683 0.0001 BFGS: 292 19:06:37 -475.819683 0.0000 BFGS: 293 19:06:38 -475.819683 0.0000 BFGS: 294 19:06:38 -475.819683 0.0000 BFGS: 295 19:06:39 -475.819683 0.0000 BFGS: 296 19:06:39 -475.819683 0.0000 BFGS: 297 19:06:40 -475.819683 0.0000 BFGS: 298 19:06:40 -475.819683 0.0000 BFGS: 299 19:06:41 -475.819683 0.0000 BFGS: 300 19:06:41 -475.819683 0.0000 BFGS: 301 19:06:41 -475.819683 0.0000 BFGS: 302 19:06:41 -475.819683 0.0000 BFGS: 303 19:06:42 -475.819683 0.0000 BFGS: 304 19:06:42 -475.819683 0.0000 BFGS: 305 19:06:42 -475.819683 0.0000 BFGS: 306 19:06:42 -475.819683 0.0000 BFGS: 307 19:06:43 -475.819683 0.0000 BFGS: 308 19:06:43 -475.819683 0.0000 BFGS: 309 19:06:43 -475.819683 0.0000 BFGS: 310 19:06:44 -475.819683 0.0000 BFGS: 311 19:06:44 -475.819683 0.0000 BFGS: 312 19:06:45 -475.819683 0.0000 BFGS: 313 19:06:46 -475.819683 0.0000 BFGS: 314 19:06:47 -475.819683 0.0000 BFGS: 315 19:06:47 -475.819683 0.0000 BFGS: 316 19:06:48 -475.819683 0.0001 BFGS: 317 19:06:48 -475.819683 0.0000 BFGS: 318 19:06:49 -475.819683 0.0000 BFGS: 319 19:06:49 -475.819683 0.0000 BFGS: 320 19:06:50 -475.819683 0.0000 BFGS: 321 19:06:50 -475.819683 0.0000 BFGS: 322 19:06:51 -475.819683 0.0000 BFGS: 323 19:06:51 -475.819683 0.0000 BFGS: 324 19:06:52 -475.819683 0.0000 BFGS: 325 19:06:52 -475.819683 0.0000 BFGS: 326 19:06:52 -475.819683 0.0000 BFGS: 327 19:06:53 -475.819683 0.0000 BFGS: 328 19:06:54 -475.819683 0.0000 BFGS: 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0.0000 BFGS: 9709 20:14:19 -475.819683 0.0000 BFGS: 9710 20:14:19 -475.819683 0.0000 BFGS: 9711 20:14:19 -475.819683 0.0000 BFGS: 9712 20:14:20 -475.819683 0.0000 BFGS: 9713 20:14:20 -475.819683 0.0000 BFGS: 9714 20:14:20 -475.819683 0.0000 BFGS: 9715 20:14:20 -475.819683 0.0000 BFGS: 9716 20:14:21 -475.819683 0.0000 BFGS: 9717 20:14:21 -475.819683 0.0000 BFGS: 9718 20:14:22 -475.819683 0.0000 BFGS: 9719 20:14:22 -475.819683 0.0000 BFGS: 9720 20:14:22 -475.819683 0.0000 BFGS: 9721 20:14:22 -475.819683 0.0000 BFGS: 9722 20:14:23 -475.819683 0.0000 BFGS: 9723 20:14:23 -475.819683 0.0000 BFGS: 9724 20:14:24 -475.819683 0.0000 BFGS: 9725 20:14:24 -475.819683 0.0000 BFGS: 9726 20:14:24 -475.819683 0.0000 BFGS: 9727 20:14:24 -475.819683 0.0000 BFGS: 9728 20:14:25 -475.819683 0.0000 BFGS: 9729 20:14:25 -475.819683 0.0000 BFGS: 9730 20:14:25 -475.819683 0.0000 BFGS: 9731 20:14:26 -475.819683 0.0000 BFGS: 9732 20:14:26 -475.819683 0.0000 BFGS: 9733 20:14:26 -475.819683 0.0000 BFGS: 9734 20:14:27 -475.819683 0.0000 BFGS: 9735 20:14:27 -475.819683 0.0000 BFGS: 9736 20:14:27 -475.819683 0.0000 BFGS: 9737 20:14:28 -475.819683 0.0000 BFGS: 9738 20:14:28 -475.819683 0.0000 BFGS: 9739 20:14:28 -475.819683 0.0000 BFGS: 9740 20:14:29 -475.819683 0.0000 BFGS: 9741 20:14:29 -475.819683 0.0000 BFGS: 9742 20:14:29 -475.819683 0.0000 BFGS: 9743 20:14:30 -475.819683 0.0000 BFGS: 9744 20:14:30 -475.819683 0.0000 BFGS: 9745 20:14:30 -475.819683 0.0000 BFGS: 9746 20:14:31 -475.819683 0.0000 BFGS: 9747 20:14:31 -475.819683 0.0000 BFGS: 9748 20:14:31 -475.819683 0.0000 BFGS: 9749 20:14:32 -475.819683 0.0000 BFGS: 9750 20:14:32 -475.819683 0.0000 BFGS: 9751 20:14:32 -475.819683 0.0000 BFGS: 9752 20:14:33 -475.819683 0.0000 BFGS: 9753 20:14:33 -475.819683 0.0000 BFGS: 9754 20:14:33 -475.819683 0.0000 BFGS: 9755 20:14:33 -475.819683 0.0000 BFGS: 9756 20:14:34 -475.819683 0.0000 BFGS: 9757 20:14:34 -475.819683 0.0000 BFGS: 9758 20:14:34 -475.819683 0.0000 BFGS: 9759 20:14:35 -475.819683 0.0000 BFGS: 9760 20:14:35 -475.819683 0.0000 BFGS: 9761 20:14:36 -475.819683 0.0000 BFGS: 9762 20:14:36 -475.819683 0.0000 BFGS: 9763 20:14:36 -475.819683 0.0000 BFGS: 9764 20:14:37 -475.819683 0.0000 BFGS: 9765 20:14:37 -475.819683 0.0000 BFGS: 9766 20:14:37 -475.819683 0.0000 BFGS: 9767 20:14:37 -475.819683 0.0000 BFGS: 9768 20:14:38 -475.819683 0.0000 BFGS: 9769 20:14:38 -475.819683 0.0000 BFGS: 9770 20:14:38 -475.819683 0.0000 BFGS: 9771 20:14:39 -475.819683 0.0000 BFGS: 9772 20:14:39 -475.819683 0.0000 BFGS: 9773 20:14:39 -475.819683 0.0000 BFGS: 9774 20:14:39 -475.819683 0.0000 BFGS: 9775 20:14:40 -475.819683 0.0000 BFGS: 9776 20:14:40 -475.819683 0.0000 BFGS: 9777 20:14:40 -475.819683 0.0000 BFGS: 9778 20:14:41 -475.819683 0.0000 BFGS: 9779 20:14:41 -475.819683 0.0000 BFGS: 9780 20:14:41 -475.819683 0.0000 BFGS: 9781 20:14:42 -475.819683 0.0000 BFGS: 9782 20:14:42 -475.819683 0.0000 BFGS: 9783 20:14:42 -475.819683 0.0000 BFGS: 9784 20:14:42 -475.819683 0.0000 BFGS: 9785 20:14:43 -475.819683 0.0000 BFGS: 9786 20:14:43 -475.819683 0.0000 BFGS: 9787 20:14:43 -475.819683 0.0000 BFGS: 9788 20:14:44 -475.819683 0.0000 BFGS: 9789 20:14:44 -475.819683 0.0000 BFGS: 9790 20:14:44 -475.819683 0.0000 BFGS: 9791 20:14:44 -475.819683 0.0000 BFGS: 9792 20:14:45 -475.819683 0.0000 BFGS: 9793 20:14:45 -475.819683 0.0000 BFGS: 9794 20:14:45 -475.819683 0.0000 BFGS: 9795 20:14:45 -475.819683 0.0000 BFGS: 9796 20:14:46 -475.819683 0.0000 BFGS: 9797 20:14:46 -475.819683 0.0000 BFGS: 9798 20:14:46 -475.819683 0.0000 BFGS: 9799 20:14:47 -475.819683 0.0000 BFGS: 9800 20:14:47 -475.819683 0.0000 BFGS: 9801 20:14:47 -475.819683 0.0000 BFGS: 9802 20:14:48 -475.819683 0.0000 BFGS: 9803 20:14:48 -475.819683 0.0000 BFGS: 9804 20:14:48 -475.819683 0.0000 BFGS: 9805 20:14:48 -475.819683 0.0000 BFGS: 9806 20:14:49 -475.819683 0.0000 BFGS: 9807 20:14:49 -475.819683 0.0000 BFGS: 9808 20:14:49 -475.819683 0.0000 BFGS: 9809 20:14:49 -475.819683 0.0000 BFGS: 9810 20:14:50 -475.819683 0.0000 BFGS: 9811 20:14:50 -475.819683 0.0000 BFGS: 9812 20:14:50 -475.819683 0.0000 BFGS: 9813 20:14:51 -475.819683 0.0000 BFGS: 9814 20:14:51 -475.819683 0.0000 BFGS: 9815 20:14:51 -475.819683 0.0000 BFGS: 9816 20:14:52 -475.819683 0.0000 BFGS: 9817 20:14:52 -475.819683 0.0000 BFGS: 9818 20:14:52 -475.819683 0.0000 BFGS: 9819 20:14:53 -475.819683 0.0000 BFGS: 9820 20:14:53 -475.819683 0.0000 BFGS: 9821 20:14:53 -475.819683 0.0000 BFGS: 9822 20:14:53 -475.819683 0.0000 BFGS: 9823 20:14:54 -475.819683 0.0000 BFGS: 9824 20:14:54 -475.819683 0.0000 BFGS: 9825 20:14:54 -475.819683 0.0000 BFGS: 9826 20:14:54 -475.819683 0.0000 BFGS: 9827 20:14:55 -475.819683 0.0000 BFGS: 9828 20:14:55 -475.819683 0.0000 BFGS: 9829 20:14:56 -475.819683 0.0000 BFGS: 9830 20:14:56 -475.819683 0.0000 BFGS: 9831 20:14:57 -475.819683 0.0000 BFGS: 9832 20:14:57 -475.819683 0.0000 BFGS: 9833 20:14:58 -475.819683 0.0000 BFGS: 9834 20:14:58 -475.819683 0.0000 BFGS: 9835 20:14:59 -475.819683 0.0000 BFGS: 9836 20:14:59 -475.819683 0.0000 BFGS: 9837 20:15:00 -475.819683 0.0000 BFGS: 9838 20:15:00 -475.819683 0.0000 BFGS: 9839 20:15:00 -475.819683 0.0000 BFGS: 9840 20:15:01 -475.819683 0.0000 BFGS: 9841 20:15:01 -475.819683 0.0000 BFGS: 9842 20:15:02 -475.819683 0.0000 BFGS: 9843 20:15:02 -475.819683 0.0000 BFGS: 9844 20:15:02 -475.819683 0.0000 BFGS: 9845 20:15:03 -475.819683 0.0000 BFGS: 9846 20:15:03 -475.819683 0.0000 BFGS: 9847 20:15:03 -475.819683 0.0000 BFGS: 9848 20:15:04 -475.819683 0.0000 BFGS: 9849 20:15:04 -475.819683 0.0000 BFGS: 9850 20:15:04 -475.819683 0.0000 BFGS: 9851 20:15:05 -475.819683 0.0000 BFGS: 9852 20:15:05 -475.819683 0.0000 BFGS: 9853 20:15:06 -475.819683 0.0000 BFGS: 9854 20:15:06 -475.819683 0.0000 BFGS: 9855 20:15:07 -475.819683 0.0000 BFGS: 9856 20:15:07 -475.819683 0.0000 BFGS: 9857 20:15:08 -475.819683 0.0000 BFGS: 9858 20:15:08 -475.819683 0.0000 BFGS: 9859 20:15:09 -475.819683 0.0000 BFGS: 9860 20:15:09 -475.819683 0.0000 BFGS: 9861 20:15:09 -475.819683 0.0000 BFGS: 9862 20:15:10 -475.819683 0.0000 BFGS: 9863 20:15:10 -475.819683 0.0000 BFGS: 9864 20:15:10 -475.819683 0.0000 BFGS: 9865 20:15:11 -475.819683 0.0000 BFGS: 9866 20:15:11 -475.819683 0.0000 BFGS: 9867 20:15:11 -475.819683 0.0000 BFGS: 9868 20:15:12 -475.819683 0.0000 BFGS: 9869 20:15:12 -475.819683 0.0000 BFGS: 9870 20:15:13 -475.819683 0.0000 BFGS: 9871 20:15:13 -475.819683 0.0000 BFGS: 9872 20:15:14 -475.819683 0.0000 BFGS: 9873 20:15:14 -475.819683 0.0000 BFGS: 9874 20:15:14 -475.819683 0.0000 BFGS: 9875 20:15:14 -475.819683 0.0000 BFGS: 9876 20:15:14 -475.819683 0.0000 BFGS: 9877 20:15:14 -475.819683 0.0000 BFGS: 9878 20:15:14 -475.819683 0.0000 BFGS: 9879 20:15:14 -475.819683 0.0000 BFGS: 9880 20:15:14 -475.819683 0.0000 BFGS: 9881 20:15:14 -475.819683 0.0000 BFGS: 9882 20:15:15 -475.819683 0.0000 BFGS: 9883 20:15:15 -475.819683 0.0000 BFGS: 9884 20:15:15 -475.819683 0.0000 BFGS: 9885 20:15:15 -475.819683 0.0000 BFGS: 9886 20:15:15 -475.819683 0.0000 BFGS: 9887 20:15:15 -475.819683 0.0000 BFGS: 9888 20:15:15 -475.819683 0.0000 BFGS: 9889 20:15:16 -475.819683 0.0000 BFGS: 9890 20:15:16 -475.819683 0.0000 BFGS: 9891 20:15:16 -475.819683 0.0000 BFGS: 9892 20:15:17 -475.819683 0.0000 BFGS: 9893 20:15:17 -475.819683 0.0000 BFGS: 9894 20:15:17 -475.819683 0.0000 BFGS: 9895 20:15:17 -475.819683 0.0000 BFGS: 9896 20:15:18 -475.819683 0.0000 BFGS: 9897 20:15:18 -475.819683 0.0000 BFGS: 9898 20:15:18 -475.819683 0.0000 BFGS: 9899 20:15:19 -475.819683 0.0000 BFGS: 9900 20:15:19 -475.819683 0.0000 BFGS: 9901 20:15:19 -475.819683 0.0000 BFGS: 9902 20:15:20 -475.819683 0.0000 BFGS: 9903 20:15:20 -475.819683 0.0000 BFGS: 9904 20:15:20 -475.819683 0.0000 BFGS: 9905 20:15:20 -475.819683 0.0000 BFGS: 9906 20:15:21 -475.819683 0.0000 BFGS: 9907 20:15:21 -475.819683 0.0000 BFGS: 9908 20:15:21 -475.819683 0.0000 BFGS: 9909 20:15:22 -475.819683 0.0000 BFGS: 9910 20:15:22 -475.819683 0.0000 BFGS: 9911 20:15:23 -475.819683 0.0000 BFGS: 9912 20:15:23 -475.819683 0.0000 BFGS: 9913 20:15:24 -475.819683 0.0000 BFGS: 9914 20:15:24 -475.819683 0.0000 BFGS: 9915 20:15:24 -475.819683 0.0000 BFGS: 9916 20:15:25 -475.819683 0.0000 BFGS: 9917 20:15:25 -475.819683 0.0000 BFGS: 9918 20:15:25 -475.819683 0.0000 BFGS: 9919 20:15:25 -475.819683 0.0000 BFGS: 9920 20:15:26 -475.819683 0.0000 BFGS: 9921 20:15:26 -475.819683 0.0000 BFGS: 9922 20:15:26 -475.819683 0.0000 BFGS: 9923 20:15:26 -475.819683 0.0000 BFGS: 9924 20:15:27 -475.819683 0.0000 BFGS: 9925 20:15:27 -475.819683 0.0000 BFGS: 9926 20:15:27 -475.819683 0.0000 BFGS: 9927 20:15:27 -475.819683 0.0000 BFGS: 9928 20:15:27 -475.819683 0.0000 BFGS: 9929 20:15:27 -475.819683 0.0000 BFGS: 9930 20:15:27 -475.819683 0.0000 BFGS: 9931 20:15:27 -475.819683 0.0000 BFGS: 9932 20:15:28 -475.819683 0.0000 BFGS: 9933 20:15:28 -475.819683 0.0000 BFGS: 9934 20:15:28 -475.819683 0.0000 BFGS: 9935 20:15:28 -475.819683 0.0000 BFGS: 9936 20:15:28 -475.819683 0.0000 BFGS: 9937 20:15:28 -475.819683 0.0000 BFGS: 9938 20:15:28 -475.819683 0.0000 BFGS: 9939 20:15:28 -475.819683 0.0000 BFGS: 9940 20:15:28 -475.819683 0.0000 BFGS: 9941 20:15:29 -475.819683 0.0000 BFGS: 9942 20:15:29 -475.819683 0.0000 BFGS: 9943 20:15:29 -475.819683 0.0000 BFGS: 9944 20:15:29 -475.819683 0.0000 BFGS: 9945 20:15:29 -475.819683 0.0000 BFGS: 9946 20:15:29 -475.819683 0.0000 BFGS: 9947 20:15:29 -475.819683 0.0000 BFGS: 9948 20:15:30 -475.819683 0.0000 BFGS: 9949 20:15:30 -475.819683 0.0000 BFGS: 9950 20:15:30 -475.819683 0.0000 BFGS: 9951 20:15:30 -475.819683 0.0000 BFGS: 9952 20:15:30 -475.819683 0.0000 BFGS: 9953 20:15:30 -475.819683 0.0000 BFGS: 9954 20:15:30 -475.819683 0.0000 BFGS: 9955 20:15:30 -475.819683 0.0000 BFGS: 9956 20:15:30 -475.819683 0.0000 BFGS: 9957 20:15:31 -475.819683 0.0000 BFGS: 9958 20:15:31 -475.819683 0.0000 BFGS: 9959 20:15:31 -475.819683 0.0000 BFGS: 9960 20:15:31 -475.819683 0.0000 BFGS: 9961 20:15:31 -475.819683 0.0000 BFGS: 9962 20:15:31 -475.819683 0.0000 BFGS: 9963 20:15:31 -475.819683 0.0000 BFGS: 9964 20:15:31 -475.819683 0.0000 BFGS: 9965 20:15:32 -475.819683 0.0000 BFGS: 9966 20:15:32 -475.819683 0.0000 BFGS: 9967 20:15:32 -475.819683 0.0000 BFGS: 9968 20:15:32 -475.819683 0.0000 BFGS: 9969 20:15:32 -475.819683 0.0000 BFGS: 9970 20:15:32 -475.819683 0.0000 BFGS: 9971 20:15:32 -475.819683 0.0000 BFGS: 9972 20:15:33 -475.819683 0.0000 BFGS: 9973 20:15:33 -475.819683 0.0000 BFGS: 9974 20:15:34 -475.819683 0.0000 BFGS: 9975 20:15:34 -475.819683 0.0000 BFGS: 9976 20:15:34 -475.819683 0.0000 BFGS: 9977 20:15:35 -475.819683 0.0000 BFGS: 9978 20:15:35 -475.819683 0.0000 BFGS: 9979 20:15:35 -475.819683 0.0000 BFGS: 9980 20:15:35 -475.819683 0.0000 BFGS: 9981 20:15:36 -475.819683 0.0000 BFGS: 9982 20:15:36 -475.819683 0.0000 BFGS: 9983 20:15:37 -475.819683 0.0000 BFGS: 9984 20:15:37 -475.819683 0.0000 BFGS: 9985 20:15:37 -475.819683 0.0000 BFGS: 9986 20:15:38 -475.819683 0.0000 BFGS: 9987 20:15:38 -475.819683 0.0000 BFGS: 9988 20:15:38 -475.819683 0.0000 BFGS: 9989 20:15:38 -475.819683 0.0000 BFGS: 9990 20:15:38 -475.819683 0.0000 BFGS: 9991 20:15:38 -475.819683 0.0000 BFGS: 9992 20:15:39 -475.819683 0.0000 BFGS: 9993 20:15:39 -475.819683 0.0000 BFGS: 9994 20:15:39 -475.819683 0.0000 BFGS: 9995 20:15:40 -475.819683 0.0000 BFGS: 9996 20:15:40 -475.819683 0.0000 BFGS: 9997 20:15:40 -475.819683 0.0000 BFGS: 9998 20:15:40 -475.819683 0.0000 BFGS: 9999 20:15:40 -475.819683 0.0000 BFGS: 10000 20:15:41 -475.819683 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.520003143446372e-05 eV/Angstrom Maximum stress component: 2.5265797011260777e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 8.47820964e-01 0.00000000e+00] [5.00000000e-01 3.47820964e-01 1.00000000e+00] [0.00000000e+00 1.52179036e-01 2.10222843e-33] [5.00000000e-01 6.52179036e-01 1.00000000e+00] [1.00000000e+00 7.55906673e-01 5.00000000e-01] [5.00000000e-01 2.55906673e-01 5.00000000e-01] [1.00000000e+00 2.44093327e-01 5.00000000e-01] [5.00000000e-01 7.44093327e-01 5.00000000e-01] [7.55327208e-02 3.45469405e-33 1.21501989e-01] [9.24467279e-01 1.03136293e-32 8.78498011e-01] [5.75532721e-01 5.00000000e-01 1.21501989e-01] [4.24467279e-01 5.00000000e-01 8.78498011e-01] [2.68584465e-01 0.00000000e+00 5.86131470e-01] [7.31415535e-01 2.40492025e-32 4.13868530e-01] [7.68584465e-01 5.00000000e-01 5.86131470e-01] [2.31415535e-01 5.00000000e-01 4.13868530e-01] [1.87239616e-01 8.87952405e-01 8.65374319e-01] [8.12760384e-01 8.87952405e-01 1.34625681e-01] [6.87239616e-01 3.87952405e-01 8.65374319e-01] [3.12760384e-01 3.87952405e-01 1.34625681e-01] [8.12760384e-01 1.12047595e-01 1.34625681e-01] [1.87239616e-01 1.12047595e-01 8.65374319e-01] [3.12760384e-01 6.12047595e-01 1.34625681e-01] [6.87239616e-01 6.12047595e-01 8.65374319e-01] [6.28295262e-01 3.25531549e-01 2.09673419e-01] [3.71704738e-01 3.25531549e-01 7.90326581e-01] [1.28295262e-01 8.25531549e-01 2.09673419e-01] [8.71704738e-01 8.25531549e-01 7.90326581e-01] [3.71704738e-01 6.74468451e-01 7.90326581e-01] [6.28295262e-01 6.74468451e-01 2.09673419e-01] [8.71704738e-01 1.74468451e-01 7.90326581e-01] [1.28295262e-01 1.74468451e-01 2.09673419e-01] [3.18400347e-01 8.11559277e-01 5.83976075e-01] [6.81599653e-01 8.11559277e-01 4.16023925e-01] [8.18400347e-01 3.11559277e-01 5.83976075e-01] [1.81599653e-01 3.11559277e-01 4.16023925e-01] [6.81599653e-01 1.88440723e-01 4.16023925e-01] [3.18400347e-01 1.88440723e-01 5.83976075e-01] [1.81599653e-01 6.88440723e-01 4.16023925e-01] [8.18400347e-01 6.88440723e-01 5.83976075e-01] [1.43923712e-01 8.64778297e-01 5.45444007e-01] [8.56076288e-01 8.64778297e-01 4.54555993e-01] [6.43923712e-01 3.64778297e-01 5.45444007e-01] [3.56076288e-01 3.64778297e-01 4.54555993e-01] [8.56076288e-01 1.35221703e-01 4.54555993e-01] [1.43923712e-01 1.35221703e-01 5.45444007e-01] [3.56076288e-01 6.35221703e-01 4.54555993e-01] [6.43923712e-01 6.35221703e-01 5.45444007e-01] [5.98737022e-01 3.90321548e-01 4.91368092e-02] [4.01262978e-01 3.90321548e-01 9.50863191e-01] [9.87370224e-02 8.90321548e-01 4.91368092e-02] [9.01262978e-01 8.90321548e-01 9.50863191e-01] [4.01262978e-01 6.09678452e-01 9.50863191e-01] [5.98737022e-01 6.09678452e-01 4.91368092e-02] [9.01262978e-01 1.09678452e-01 9.50863191e-01] [9.87370224e-02 1.09678452e-01 4.91368092e-02] [2.31769293e-01 8.90110987e-01 6.45133400e-01] [7.68230707e-01 8.90110987e-01 3.54866600e-01] [7.31769293e-01 3.90110987e-01 6.45133400e-01] [2.68230707e-01 3.90110987e-01 3.54866600e-01] [7.68230707e-01 1.09889013e-01 3.54866600e-01] [2.31769293e-01 1.09889013e-01 6.45133400e-01] [2.68230707e-01 6.09889013e-01 3.54866600e-01] [7.31769293e-01 6.09889013e-01 6.45133400e-01] [6.13569232e-01 2.82342877e-01 4.15494719e-01] [3.86430768e-01 2.82342877e-01 5.84505281e-01] [1.13569232e-01 7.82342877e-01 4.15494719e-01] [8.86430768e-01 7.82342877e-01 5.84505281e-01] [3.86430768e-01 7.17657123e-01 5.84505281e-01] [6.13569232e-01 7.17657123e-01 4.15494719e-01] [8.86430768e-01 2.17657123e-01 5.84505281e-01] [1.13569232e-01 2.17657123e-01 4.15494719e-01]] cellpar = Cell([[13.791952743855889, -1.5625662745488228e-17, 0.787520287665711], [8.089963006131178e-18, 13.599077928232262, 9.612356749146317e-19], [1.3205358843709936, -1.1408881863956636e-18, 7.244177198494652]]) forces = [[-1.12641868e-23 -1.89348894e-05 -1.33839156e-24] [-1.12641868e-23 -1.89348894e-05 -1.33839156e-24] [ 1.12641868e-23 1.89348894e-05 1.33839156e-24] [ 1.12641868e-23 1.89348894e-05 1.33839156e-24] [ 5.47448516e-24 9.20250813e-06 6.50469036e-25] [ 5.47448516e-24 9.20250813e-06 6.50469036e-25] [-5.47448516e-24 -9.20250813e-06 -6.50469036e-25] [-5.47448516e-24 -9.20250813e-06 -6.50469036e-25] [-8.87584283e-06 1.02134773e-23 2.67266745e-06] [ 8.87584283e-06 -1.02134773e-23 -2.67266745e-06] [-8.87584283e-06 1.02134773e-23 2.67266745e-06] [ 8.87584283e-06 -1.02134773e-23 -2.67266745e-06] [ 4.28914021e-06 -5.23612654e-24 -7.35783776e-06] [-4.28914021e-06 5.23612654e-24 7.35783776e-06] [ 4.28914021e-06 -5.23612654e-24 -7.35783776e-06] [-4.28914021e-06 5.23612654e-24 7.35783776e-06] [-1.11127807e-05 -3.95852396e-06 -7.65380426e-06] [ 1.11127807e-05 -3.95852396e-06 7.65380426e-06] [-1.11127807e-05 -3.95852396e-06 -7.65380426e-06] [ 1.11127807e-05 -3.95852396e-06 7.65380426e-06] [ 1.11127807e-05 3.95852396e-06 7.65380426e-06] [-1.11127807e-05 3.95852396e-06 -7.65380426e-06] [ 1.11127807e-05 3.95852396e-06 7.65380426e-06] [-1.11127807e-05 3.95852396e-06 -7.65380426e-06] [-1.94649522e-07 -1.90959773e-06 -5.94894044e-07] [ 1.94649522e-07 -1.90959773e-06 5.94894044e-07] [-1.94649522e-07 -1.90959773e-06 -5.94894044e-07] [ 1.94649522e-07 -1.90959773e-06 5.94894044e-07] [ 1.94649522e-07 1.90959773e-06 5.94894044e-07] [-1.94649522e-07 1.90959773e-06 -5.94894044e-07] [ 1.94649522e-07 1.90959773e-06 5.94894044e-07] [-1.94649522e-07 1.90959773e-06 -5.94894044e-07] [-2.74652399e-06 3.23791950e-06 -7.16865451e-06] [ 2.74652399e-06 3.23791950e-06 7.16865451e-06] [-2.74652399e-06 3.23791950e-06 -7.16865451e-06] [ 2.74652399e-06 3.23791950e-06 7.16865451e-06] [ 2.74652399e-06 -3.23791950e-06 7.16865451e-06] [-2.74652399e-06 -3.23791950e-06 -7.16865451e-06] [ 2.74652399e-06 -3.23791950e-06 7.16865451e-06] [-2.74652399e-06 -3.23791950e-06 -7.16865451e-06] [ 7.98957249e-06 -2.00270923e-06 -2.46324843e-06] [-7.98957249e-06 -2.00270923e-06 2.46324843e-06] [ 7.98957249e-06 -2.00270923e-06 -2.46324843e-06] [-7.98957249e-06 -2.00270923e-06 2.46324843e-06] [-7.98957249e-06 2.00270923e-06 2.46324843e-06] [ 7.98957249e-06 2.00270923e-06 -2.46324843e-06] [-7.98957249e-06 2.00270923e-06 2.46324843e-06] [ 7.98957249e-06 2.00270923e-06 -2.46324843e-06] [ 4.42405891e-05 1.41086131e-05 -1.38511562e-05] [-4.42405891e-05 1.41086131e-05 1.38511562e-05] [ 4.42405891e-05 1.41086131e-05 -1.38511562e-05] [-4.42405891e-05 1.41086131e-05 1.38511562e-05] [-4.42405891e-05 -1.41086131e-05 1.38511562e-05] [ 4.42405891e-05 -1.41086131e-05 -1.38511562e-05] [-4.42405891e-05 -1.41086131e-05 1.38511562e-05] [ 4.42405891e-05 -1.41086131e-05 -1.38511562e-05] [-1.96949661e-05 1.88626882e-05 3.65171842e-05] [ 1.96949661e-05 1.88626882e-05 -3.65171842e-05] [-1.96949661e-05 1.88626882e-05 3.65171842e-05] [ 1.96949661e-05 1.88626882e-05 -3.65171842e-05] [ 1.96949661e-05 -1.88626882e-05 -3.65171842e-05] [-1.96949661e-05 -1.88626882e-05 3.65171842e-05] [ 1.96949661e-05 -1.88626882e-05 -3.65171842e-05] [-1.96949661e-05 -1.88626882e-05 3.65171842e-05] [-4.52000314e-05 9.37966897e-06 9.13694725e-06] [ 4.52000314e-05 9.37966897e-06 -9.13694725e-06] [-4.52000314e-05 9.37966897e-06 9.13694725e-06] [ 4.52000314e-05 9.37966897e-06 -9.13694725e-06] [ 4.52000314e-05 -9.37966897e-06 -9.13694725e-06] [-4.52000314e-05 -9.37966897e-06 9.13694725e-06] [ 4.52000314e-05 -9.37966897e-06 -9.13694725e-06] [-4.52000314e-05 -9.37966897e-06 9.13694725e-06]] stress = [-4.43418419e-08 -1.68338968e-07 2.52657970e-07 1.37082825e-25 -2.36065032e-07 -5.95616635e-26] energy per atom = -6.512593603531517 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0