element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF216_69_himn3p_f2mp Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', '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: ['17.7678', '0.77069193', '1.0163498', '0.30258737', '0.14901072', '0.81312348', '0.11580757', '0.30035649', '0.91112624', '0.39011746', '0.68350519', '0.84874492', '0.31836228', '0.80138639', '0.31809018', '0.80381751', '0.92508985', '0.37370542', '0.73399681', '0.92491515', '0.35608132', '0.88131546', '0.87530517', '0.38693959', '0.80936779'] 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', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.30258737 0. ] [0. 0. 0.14901072] [0. 0.81312348 0.11580757] [0.84874492 0. 0.31836228] [0.80138639 0.81809018 0.30381751] [0.92508985 0.37370542 0.73399681] [0.92491515 0.35608132 0.88131546] [0.25 0.25 0.25 ] [0. 0.30035649 0.91112624] [0. 0.39011746 0.68350519] [0.87530517 0.38693959 0.80936779]] spacegroup = 69 cell = [[17.7678, 0, 0], [0, 13.6935, 0], [0, 0, 18.0583]] ========================================= Step Time Energy fmax BFGS: 0 16:19:12 -1408.143318 9.7259 BFGS: 1 16:19:12 -1410.550308 2.0427 BFGS: 2 16:19:13 -1407.576090 12.1224 BFGS: 3 16:19:13 -1415.201013 3.9694 BFGS: 4 16:19:13 -1415.575914 1.2108 BFGS: 5 16:19:14 -1416.550543 0.7188 BFGS: 6 16:19:14 -1417.664418 1.5945 BFGS: 7 16:19:15 -1417.863075 5.5460 BFGS: 8 16:19:15 -1418.154530 1.4628 BFGS: 9 16:19:16 -1418.200639 0.9368 BFGS: 10 16:19:17 -1418.278760 0.3374 BFGS: 11 16:19:17 -1418.345466 0.7969 BFGS: 12 16:19:18 -1418.405259 0.4983 BFGS: 13 16:19:18 -1418.446195 0.3164 BFGS: 14 16:19:19 -1418.480435 0.3024 BFGS: 15 16:19:19 -1418.503598 0.3091 BFGS: 16 16:19:20 -1418.535383 0.3502 BFGS: 17 16:19:20 -1418.551539 0.2812 BFGS: 18 16:19:21 -1418.568574 0.2840 BFGS: 19 16:19:22 -1418.601290 0.3028 BFGS: 20 16:19:22 -1418.632082 0.4107 BFGS: 21 16:19:23 -1418.662821 0.4553 BFGS: 22 16:19:23 -1418.693777 0.4614 BFGS: 23 16:19:24 -1418.724415 0.4490 BFGS: 24 16:19:24 -1418.755100 0.4313 BFGS: 25 16:19:25 -1418.785961 0.4110 BFGS: 26 16:19:26 -1418.813627 0.3804 BFGS: 27 16:19:26 -1418.842615 0.3631 BFGS: 28 16:19:27 -1418.872109 0.3449 BFGS: 29 16:19:27 -1418.901762 0.3267 BFGS: 30 16:19:27 -1418.931405 0.3086 BFGS: 31 16:19:27 -1418.960938 0.2910 BFGS: 32 16:19:28 -1418.990298 0.2739 BFGS: 33 16:19:28 -1419.019443 0.2576 BFGS: 34 16:19:28 -1419.048341 0.2418 BFGS: 35 16:19:28 -1419.076972 0.2267 BFGS: 36 16:19:29 -1419.105318 0.2162 BFGS: 37 16:19:29 -1419.133370 0.2116 BFGS: 38 16:19:29 -1419.161118 0.2070 BFGS: 39 16:19:30 -1419.188559 0.2023 BFGS: 40 16:19:30 -1419.215689 0.1977 BFGS: 41 16:19:30 -1419.242506 0.1930 BFGS: 42 16:19:30 -1419.269012 0.1884 BFGS: 43 16:19:31 -1419.295206 0.1837 BFGS: 44 16:19:31 -1419.321089 0.1791 BFGS: 45 16:19:31 -1419.346662 0.1745 BFGS: 46 16:19:32 -1419.371928 0.1698 BFGS: 47 16:19:32 -1419.396888 0.1652 BFGS: 48 16:19:32 -1419.421543 0.1606 BFGS: 49 16:19:33 -1419.445895 0.1560 BFGS: 50 16:19:33 -1419.469944 0.1513 BFGS: 51 16:19:33 -1419.493691 0.1467 BFGS: 52 16:19:34 -1419.517207 0.1508 BFGS: 53 16:19:34 -1419.541723 0.1465 BFGS: 54 16:19:34 -1419.565473 0.1388 BFGS: 55 16:19:35 -1419.587937 0.1359 BFGS: 56 16:19:35 -1419.610576 0.1291 BFGS: 57 16:19:35 -1419.632640 0.1248 BFGS: 58 16:19:36 -1419.654487 0.1195 BFGS: 59 16:19:36 -1419.675924 0.1169 BFGS: 60 16:19:36 -1419.697198 0.1153 BFGS: 61 16:19:36 -1419.719730 0.1146 BFGS: 62 16:19:37 -1419.741749 0.1141 BFGS: 63 16:19:37 -1419.763469 0.1129 BFGS: 64 16:19:37 -1419.784636 0.1112 BFGS: 65 16:19:38 -1419.805292 0.1091 BFGS: 66 16:19:38 -1419.825466 0.1067 BFGS: 67 16:19:38 -1419.845185 0.1039 BFGS: 68 16:19:38 -1419.864464 0.1009 BFGS: 69 16:19:39 -1419.883318 0.0977 BFGS: 70 16:19:39 -1419.901756 0.0943 BFGS: 71 16:19:39 -1419.922735 0.0907 BFGS: 72 16:19:39 -1419.939963 0.0891 BFGS: 73 16:19:40 -1419.957117 0.0928 BFGS: 74 16:19:40 -1419.973941 0.0944 BFGS: 75 16:19:40 -1419.990369 0.0957 BFGS: 76 16:19:41 -1420.006380 0.0965 BFGS: 77 16:19:41 -1420.021967 0.0968 BFGS: 78 16:19:41 -1420.037126 0.0965 BFGS: 79 16:19:41 -1420.051854 0.0956 BFGS: 80 16:19:42 -1420.066149 0.0939 BFGS: 81 16:19:42 -1420.080009 0.0913 BFGS: 82 16:19:42 -1420.093433 0.0875 BFGS: 83 16:19:42 -1420.106426 0.0825 BFGS: 84 16:19:43 -1420.119001 0.0790 BFGS: 85 16:19:43 -1420.131204 0.0884 BFGS: 86 16:19:43 -1420.143153 0.0986 BFGS: 87 16:19:44 -1420.153102 0.1082 BFGS: 88 16:19:44 -1420.155649 0.1090 BFGS: 89 16:19:45 -1420.152586 0.1038 BFGS: 90 16:19:45 -1420.149772 0.0978 BFGS: 91 16:19:45 -1420.146206 0.0909 BFGS: 92 16:19:45 -1420.142192 0.0838 BFGS: 93 16:19:46 -1420.137604 0.0759 BFGS: 94 16:19:46 -1420.132422 0.0671 BFGS: 95 16:19:47 -1420.127694 0.0600 BFGS: 96 16:19:47 -1420.126549 0.0612 BFGS: 97 16:19:47 -1420.131485 0.0590 BFGS: 98 16:19:47 -1420.137396 0.0561 BFGS: 99 16:19:48 -1420.143393 0.0532 BFGS: 100 16:19:48 -1420.149075 0.0543 BFGS: 101 16:19:48 -1420.154206 0.0582 BFGS: 102 16:19:49 -1420.158640 0.0621 BFGS: 103 16:19:49 -1420.162223 0.0658 BFGS: 104 16:19:49 -1420.164649 0.0687 BFGS: 105 16:19:50 -1420.165141 0.0702 BFGS: 106 16:19:50 -1420.163572 0.0692 BFGS: 107 16:19:50 -1420.154713 0.0616 BFGS: 108 16:19:50 -1420.151714 0.0578 BFGS: 109 16:19:51 -1420.149907 0.0542 BFGS: 110 16:19:51 -1420.149216 0.0508 BFGS: 111 16:19:51 -1420.150243 0.0479 BFGS: 112 16:19:51 -1420.154835 0.0459 BFGS: 113 16:19:52 -1420.160980 0.0458 BFGS: 114 16:19:52 -1420.166272 0.0490 BFGS: 115 16:19:52 -1420.171420 0.0519 BFGS: 116 16:19:53 -1420.176555 0.0535 BFGS: 117 16:19:53 -1420.181713 0.0541 BFGS: 118 16:19:54 -1420.186894 0.0539 BFGS: 119 16:19:54 -1420.192090 0.0535 BFGS: 120 16:19:54 -1420.197286 0.0538 BFGS: 121 16:19:55 -1420.202464 0.0538 BFGS: 122 16:19:55 -1420.207601 0.0535 BFGS: 123 16:19:55 -1420.212676 0.0544 BFGS: 124 16:19:56 -1420.217663 0.0549 BFGS: 125 16:19:56 -1420.222535 0.0551 BFGS: 126 16:19:56 -1420.227131 0.0550 BFGS: 127 16:19:57 -1420.231360 0.0545 BFGS: 128 16:19:57 -1420.235247 0.0538 BFGS: 129 16:19:57 -1420.238814 0.0528 BFGS: 130 16:19:58 -1420.242064 0.0516 BFGS: 131 16:19:58 -1420.245040 0.0501 BFGS: 132 16:19:58 -1420.247741 0.0484 BFGS: 133 16:19:59 -1420.250175 0.0465 BFGS: 134 16:19:59 -1420.252350 0.0444 BFGS: 135 16:19:59 -1420.254340 0.0607 BFGS: 136 16:20:00 -1420.256430 0.0584 BFGS: 137 16:20:00 -1420.257779 0.0573 BFGS: 138 16:20:00 -1420.259195 0.0574 BFGS: 139 16:20:01 -1420.259915 0.0556 BFGS: 140 16:20:01 -1420.260443 0.0526 BFGS: 141 16:20:01 -1420.260821 0.0490 BFGS: 142 16:20:02 -1420.261070 0.0446 BFGS: 143 16:20:02 -1420.261220 0.0523 BFGS: 144 16:20:02 -1420.261535 0.0505 BFGS: 145 16:20:03 -1420.261841 0.0492 BFGS: 146 16:20:03 -1420.262131 0.0467 BFGS: 147 16:20:04 -1420.262468 0.0432 BFGS: 148 16:20:04 -1420.262965 0.0369 BFGS: 149 16:20:05 -1420.263865 0.0283 BFGS: 150 16:20:05 -1420.265585 0.0256 BFGS: 151 16:20:06 -1420.267677 0.0275 BFGS: 152 16:20:06 -1420.269778 0.0260 BFGS: 153 16:20:07 -1420.272728 0.0221 BFGS: 154 16:20:08 -1420.276622 0.0171 BFGS: 155 16:20:09 -1420.282921 0.0151 BFGS: 156 16:20:09 -1420.287832 0.0194 BFGS: 157 16:20:10 -1420.290820 0.0238 BFGS: 158 16:20:11 -1420.292245 0.0268 BFGS: 159 16:20:11 -1420.292207 0.0271 BFGS: 160 16:20:12 -1420.291586 0.0256 BFGS: 161 16:20:12 -1420.290681 0.0222 BFGS: 162 16:20:13 -1420.289936 0.0178 BFGS: 163 16:20:13 -1420.289753 0.0205 BFGS: 164 16:20:14 -1420.289838 0.0184 BFGS: 165 16:20:14 -1420.289950 0.0155 BFGS: 166 16:20:15 -1420.289699 0.0183 BFGS: 167 16:20:15 -1420.289188 0.0192 BFGS: 168 16:20:16 -1420.288663 0.0177 BFGS: 169 16:20:16 -1420.288291 0.0161 BFGS: 170 16:20:16 -1420.288320 0.0147 BFGS: 171 16:20:17 -1420.288715 0.0139 BFGS: 172 16:20:17 -1420.288970 0.0136 BFGS: 173 16:20:18 -1420.289241 0.0142 BFGS: 174 16:20:18 -1420.289617 0.0157 BFGS: 175 16:20:19 -1420.289426 0.0155 BFGS: 176 16:20:19 -1420.288766 0.0155 BFGS: 177 16:20:20 -1420.288645 0.0158 BFGS: 178 16:20:20 -1420.287281 0.0159 BFGS: 179 16:20:21 -1420.286605 0.0138 BFGS: 180 16:20:21 -1420.285436 0.0133 BFGS: 181 16:20:22 -1420.285273 0.0140 BFGS: 182 16:20:22 -1420.285496 0.0129 BFGS: 183 16:20:23 -1420.285746 0.0114 BFGS: 184 16:20:23 -1420.285869 0.0098 BFGS: 185 16:20:23 -1420.285712 0.0090 BFGS: 186 16:20:24 -1420.285380 0.0084 BFGS: 187 16:20:24 -1420.284930 0.0076 BFGS: 188 16:20:25 -1420.284388 0.0057 BFGS: 189 16:20:25 -1420.284008 0.0030 BFGS: 190 16:20:26 -1420.283927 0.0030 BFGS: 191 16:20:26 -1420.283957 0.0024 BFGS: 192 16:20:27 -1420.283949 0.0023 BFGS: 193 16:20:27 -1420.283861 0.0024 BFGS: 194 16:20:28 -1420.283750 0.0024 BFGS: 195 16:20:28 -1420.283685 0.0025 BFGS: 196 16:20:28 -1420.283659 0.0025 BFGS: 197 16:20:29 -1420.283660 0.0025 BFGS: 198 16:20:30 -1420.283687 0.0024 BFGS: 199 16:20:30 -1420.283727 0.0024 BFGS: 200 16:20:31 -1420.283762 0.0024 BFGS: 201 16:20:31 -1420.283783 0.0024 BFGS: 202 16:20:32 -1420.283791 0.0024 BFGS: 203 16:20:32 -1420.283792 0.0024 BFGS: 204 16:20:33 -1420.283790 0.0024 BFGS: 205 16:20:33 -1420.283788 0.0024 BFGS: 206 16:20:33 -1420.283787 0.0024 BFGS: 207 16:20:34 -1420.283787 0.0024 BFGS: 208 16:20:34 -1420.283787 0.0024 BFGS: 209 16:20:35 -1420.283788 0.0024 BFGS: 210 16:20:35 -1420.283788 0.0024 BFGS: 211 16:20:36 -1420.283789 0.0024 BFGS: 212 16:20:36 -1420.283789 0.0024 BFGS: 213 16:20:36 -1420.283789 0.0024 BFGS: 214 16:20:37 -1420.283788 0.0024 BFGS: 215 16:20:37 -1420.283788 0.0024 BFGS: 216 16:20:38 -1420.283788 0.0024 BFGS: 217 16:20:38 -1420.283788 0.0024 BFGS: 218 16:20:39 -1420.283788 0.0024 BFGS: 219 16:20:39 -1420.283788 0.0024 BFGS: 220 16:20:40 -1420.283788 0.0024 BFGS: 221 16:20:40 -1420.283788 0.0024 BFGS: 222 16:20:41 -1420.283788 0.0024 BFGS: 223 16:20:41 -1420.283788 0.0024 BFGS: 224 16:20:42 -1420.283788 0.0024 BFGS: 225 16:20:42 -1420.283788 0.0024 BFGS: 226 16:20:43 -1420.283788 0.0024 BFGS: 227 16:20:43 -1420.283788 0.0024 BFGS: 228 16:20:44 -1420.283788 0.0024 BFGS: 229 16:20:44 -1420.283788 0.0024 BFGS: 230 16:20:45 -1420.283788 0.0024 BFGS: 231 16:20:45 -1420.283788 0.0024 BFGS: 232 16:20:46 -1420.283788 0.0024 BFGS: 233 16:20:46 -1420.283788 0.0024 BFGS: 234 16:20:47 -1420.283788 0.0024 BFGS: 235 16:20:47 -1420.283788 0.0024 BFGS: 236 16:20:47 -1420.283788 0.0024 BFGS: 237 16:20:48 -1420.283788 0.0024 BFGS: 238 16:20:48 -1420.283788 0.0024 BFGS: 239 16:20:49 -1420.283788 0.0024 BFGS: 240 16:20:49 -1420.283788 0.0024 BFGS: 241 16:20:50 -1420.283788 0.0024 BFGS: 242 16:20:50 -1420.283788 0.0024 BFGS: 243 16:20:51 -1420.283788 0.0024 BFGS: 244 16:20:51 -1420.283788 0.0024 BFGS: 245 16:20:52 -1420.283788 0.0024 BFGS: 246 16:20:52 -1420.283788 0.0024 BFGS: 247 16:20:53 -1420.283788 0.0024 BFGS: 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0.0024 BFGS: 274 16:21:05 -1420.283788 0.0024 BFGS: 275 16:21:06 -1420.283788 0.0024 BFGS: 276 16:21:06 -1420.283788 0.0024 BFGS: 277 16:21:07 -1420.283788 0.0024 BFGS: 278 16:21:07 -1420.283788 0.0024 BFGS: 279 16:21:07 -1420.283788 0.0024 BFGS: 280 16:21:08 -1420.283787 0.0024 BFGS: 281 16:21:09 -1420.283788 0.0024 BFGS: 282 16:21:09 -1420.283788 0.0024 BFGS: 283 16:21:10 -1420.283788 0.0024 BFGS: 284 16:21:10 -1420.283788 0.0024 BFGS: 285 16:21:11 -1420.283788 0.0024 BFGS: 286 16:21:12 -1420.283788 0.0024 BFGS: 287 16:21:12 -1420.283788 0.0024 BFGS: 288 16:21:13 -1420.283788 0.0024 BFGS: 289 16:21:13 -1420.283788 0.0024 BFGS: 290 16:21:14 -1420.283788 0.0024 BFGS: 291 16:21:14 -1420.283788 0.0024 BFGS: 292 16:21:15 -1420.283788 0.0024 BFGS: 293 16:21:15 -1420.283788 0.0024 BFGS: 294 16:21:16 -1420.283788 0.0024 BFGS: 295 16:21:16 -1420.283788 0.0024 BFGS: 296 16:21:17 -1420.283788 0.0024 BFGS: 297 16:21:17 -1420.283788 0.0024 BFGS: 298 16:21:18 -1420.283788 0.0024 BFGS: 299 16:21:18 -1420.283788 0.0024 BFGS: 300 16:21:19 -1420.283788 0.0024 BFGS: 301 16:21:20 -1420.283788 0.0024 BFGS: 302 16:21:20 -1420.283788 0.0024 BFGS: 303 16:21:21 -1420.283788 0.0024 BFGS: 304 16:21:21 -1420.283788 0.0024 BFGS: 305 16:21:21 -1420.283788 0.0024 BFGS: 306 16:21:22 -1420.283788 0.0024 BFGS: 307 16:21:22 -1420.283788 0.0024 BFGS: 308 16:21:23 -1420.283788 0.0024 BFGS: 309 16:21:23 -1420.283788 0.0024 BFGS: 310 16:21:24 -1420.283788 0.0024 BFGS: 311 16:21:24 -1420.283788 0.0024 BFGS: 312 16:21:25 -1420.283788 0.0024 BFGS: 313 16:21:25 -1420.283788 0.0024 BFGS: 314 16:21:26 -1420.283788 0.0024 BFGS: 315 16:21:26 -1420.283788 0.0024 BFGS: 316 16:21:27 -1420.283788 0.0024 BFGS: 317 16:21:27 -1420.283788 0.0024 BFGS: 318 16:21:28 -1420.283788 0.0024 BFGS: 319 16:21:28 -1420.283788 0.0024 BFGS: 320 16:21:29 -1420.283788 0.0024 BFGS: 321 16:21:29 -1420.283788 0.0024 BFGS: 322 16:21:30 -1420.283788 0.0024 BFGS: 323 16:21:30 -1420.283788 0.0024 BFGS: 324 16:21:31 -1420.283788 0.0024 BFGS: 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-1420.283788 0.0024 BFGS: 9843 16:53:22 -1420.283788 0.0024 BFGS: 9844 16:53:22 -1420.283788 0.0024 BFGS: 9845 16:53:22 -1420.283788 0.0024 BFGS: 9846 16:53:22 -1420.283788 0.0024 BFGS: 9847 16:53:22 -1420.283788 0.0024 BFGS: 9848 16:53:23 -1420.283788 0.0024 BFGS: 9849 16:53:23 -1420.283788 0.0024 BFGS: 9850 16:53:23 -1420.283788 0.0024 BFGS: 9851 16:53:23 -1420.283788 0.0024 BFGS: 9852 16:53:23 -1420.283788 0.0024 BFGS: 9853 16:53:23 -1420.283788 0.0024 BFGS: 9854 16:53:23 -1420.283788 0.0024 BFGS: 9855 16:53:24 -1420.283788 0.0024 BFGS: 9856 16:53:24 -1420.283788 0.0024 BFGS: 9857 16:53:24 -1420.283788 0.0024 BFGS: 9858 16:53:24 -1420.283788 0.0024 BFGS: 9859 16:53:24 -1420.283788 0.0024 BFGS: 9860 16:53:24 -1420.283788 0.0024 BFGS: 9861 16:53:25 -1420.283788 0.0024 BFGS: 9862 16:53:25 -1420.283788 0.0024 BFGS: 9863 16:53:25 -1420.283788 0.0024 BFGS: 9864 16:53:25 -1420.283788 0.0024 BFGS: 9865 16:53:25 -1420.283788 0.0024 BFGS: 9866 16:53:25 -1420.283788 0.0024 BFGS: 9867 16:53:25 -1420.283788 0.0024 BFGS: 9868 16:53:26 -1420.283788 0.0024 BFGS: 9869 16:53:26 -1420.283788 0.0024 BFGS: 9870 16:53:26 -1420.283788 0.0024 BFGS: 9871 16:53:26 -1420.283788 0.0024 BFGS: 9872 16:53:26 -1420.283788 0.0024 BFGS: 9873 16:53:26 -1420.283788 0.0024 BFGS: 9874 16:53:26 -1420.283788 0.0024 BFGS: 9875 16:53:27 -1420.283788 0.0024 BFGS: 9876 16:53:27 -1420.283788 0.0024 BFGS: 9877 16:53:27 -1420.283788 0.0024 BFGS: 9878 16:53:27 -1420.283788 0.0024 BFGS: 9879 16:53:27 -1420.283788 0.0024 BFGS: 9880 16:53:27 -1420.283788 0.0024 BFGS: 9881 16:53:28 -1420.283788 0.0024 BFGS: 9882 16:53:28 -1420.283788 0.0024 BFGS: 9883 16:53:28 -1420.283788 0.0024 BFGS: 9884 16:53:28 -1420.283788 0.0024 BFGS: 9885 16:53:28 -1420.283788 0.0024 BFGS: 9886 16:53:28 -1420.283788 0.0024 BFGS: 9887 16:53:28 -1420.283788 0.0024 BFGS: 9888 16:53:29 -1420.283788 0.0024 BFGS: 9889 16:53:29 -1420.283788 0.0024 BFGS: 9890 16:53:29 -1420.283788 0.0024 BFGS: 9891 16:53:29 -1420.283788 0.0024 BFGS: 9892 16:53:29 -1420.283788 0.0024 BFGS: 9893 16:53:29 -1420.283788 0.0024 BFGS: 9894 16:53:29 -1420.283788 0.0024 BFGS: 9895 16:53:30 -1420.283788 0.0024 BFGS: 9896 16:53:30 -1420.283788 0.0024 BFGS: 9897 16:53:30 -1420.283788 0.0024 BFGS: 9898 16:53:30 -1420.283788 0.0024 BFGS: 9899 16:53:30 -1420.283788 0.0024 BFGS: 9900 16:53:30 -1420.283788 0.0024 BFGS: 9901 16:53:31 -1420.283788 0.0024 BFGS: 9902 16:53:31 -1420.283788 0.0024 BFGS: 9903 16:53:31 -1420.283788 0.0024 BFGS: 9904 16:53:31 -1420.283788 0.0024 BFGS: 9905 16:53:31 -1420.283788 0.0024 BFGS: 9906 16:53:31 -1420.283788 0.0024 BFGS: 9907 16:53:31 -1420.283788 0.0024 BFGS: 9908 16:53:32 -1420.283788 0.0024 BFGS: 9909 16:53:32 -1420.283788 0.0024 BFGS: 9910 16:53:32 -1420.283788 0.0024 BFGS: 9911 16:53:32 -1420.283788 0.0024 BFGS: 9912 16:53:32 -1420.283788 0.0024 BFGS: 9913 16:53:32 -1420.283788 0.0024 BFGS: 9914 16:53:32 -1420.283788 0.0024 BFGS: 9915 16:53:33 -1420.283788 0.0024 BFGS: 9916 16:53:33 -1420.283788 0.0024 BFGS: 9917 16:53:33 -1420.283788 0.0024 BFGS: 9918 16:53:33 -1420.283788 0.0024 BFGS: 9919 16:53:33 -1420.283788 0.0024 BFGS: 9920 16:53:33 -1420.283788 0.0024 BFGS: 9921 16:53:34 -1420.283788 0.0024 BFGS: 9922 16:53:34 -1420.283788 0.0024 BFGS: 9923 16:53:34 -1420.283788 0.0024 BFGS: 9924 16:53:34 -1420.283788 0.0024 BFGS: 9925 16:53:34 -1420.283788 0.0024 BFGS: 9926 16:53:34 -1420.283788 0.0024 BFGS: 9927 16:53:34 -1420.283788 0.0024 BFGS: 9928 16:53:35 -1420.283788 0.0024 BFGS: 9929 16:53:35 -1420.283788 0.0024 BFGS: 9930 16:53:35 -1420.283788 0.0024 BFGS: 9931 16:53:35 -1420.283788 0.0024 BFGS: 9932 16:53:35 -1420.283788 0.0024 BFGS: 9933 16:53:35 -1420.283788 0.0024 BFGS: 9934 16:53:35 -1420.283788 0.0024 BFGS: 9935 16:53:36 -1420.283788 0.0024 BFGS: 9936 16:53:36 -1420.283788 0.0024 BFGS: 9937 16:53:36 -1420.283788 0.0024 BFGS: 9938 16:53:36 -1420.283788 0.0024 BFGS: 9939 16:53:36 -1420.283788 0.0024 BFGS: 9940 16:53:36 -1420.283788 0.0024 BFGS: 9941 16:53:36 -1420.283788 0.0024 BFGS: 9942 16:53:37 -1420.283788 0.0024 BFGS: 9943 16:53:37 -1420.283788 0.0024 BFGS: 9944 16:53:37 -1420.283788 0.0024 BFGS: 9945 16:53:37 -1420.283788 0.0024 BFGS: 9946 16:53:37 -1420.283788 0.0024 BFGS: 9947 16:53:37 -1420.283788 0.0024 BFGS: 9948 16:53:37 -1420.283788 0.0024 BFGS: 9949 16:53:38 -1420.283788 0.0024 BFGS: 9950 16:53:38 -1420.283788 0.0024 BFGS: 9951 16:53:38 -1420.283788 0.0024 BFGS: 9952 16:53:38 -1420.283788 0.0024 BFGS: 9953 16:53:38 -1420.283788 0.0024 BFGS: 9954 16:53:38 -1420.283788 0.0024 BFGS: 9955 16:53:39 -1420.283788 0.0024 BFGS: 9956 16:53:39 -1420.283788 0.0024 BFGS: 9957 16:53:39 -1420.283788 0.0024 BFGS: 9958 16:53:39 -1420.283788 0.0024 BFGS: 9959 16:53:39 -1420.283788 0.0024 BFGS: 9960 16:53:39 -1420.283788 0.0024 BFGS: 9961 16:53:39 -1420.283788 0.0024 BFGS: 9962 16:53:40 -1420.283788 0.0024 BFGS: 9963 16:53:40 -1420.283788 0.0024 BFGS: 9964 16:53:40 -1420.283788 0.0024 BFGS: 9965 16:53:40 -1420.283788 0.0024 BFGS: 9966 16:53:40 -1420.283788 0.0024 BFGS: 9967 16:53:40 -1420.283788 0.0024 BFGS: 9968 16:53:40 -1420.283788 0.0024 BFGS: 9969 16:53:41 -1420.283788 0.0024 BFGS: 9970 16:53:41 -1420.283788 0.0024 BFGS: 9971 16:53:41 -1420.283788 0.0024 BFGS: 9972 16:53:41 -1420.283788 0.0024 BFGS: 9973 16:53:41 -1420.283788 0.0024 BFGS: 9974 16:53:41 -1420.283788 0.0024 BFGS: 9975 16:53:41 -1420.283788 0.0024 BFGS: 9976 16:53:42 -1420.283788 0.0024 BFGS: 9977 16:53:42 -1420.283788 0.0024 BFGS: 9978 16:53:42 -1420.283788 0.0024 BFGS: 9979 16:53:42 -1420.283788 0.0024 BFGS: 9980 16:53:42 -1420.283788 0.0024 BFGS: 9981 16:53:42 -1420.283788 0.0024 BFGS: 9982 16:53:42 -1420.283788 0.0024 BFGS: 9983 16:53:43 -1420.283788 0.0024 BFGS: 9984 16:53:43 -1420.283788 0.0024 BFGS: 9985 16:53:43 -1420.283788 0.0024 BFGS: 9986 16:53:43 -1420.283788 0.0024 BFGS: 9987 16:53:43 -1420.283788 0.0024 BFGS: 9988 16:53:43 -1420.283788 0.0024 BFGS: 9989 16:53:43 -1420.283788 0.0024 BFGS: 9990 16:53:44 -1420.283788 0.0024 BFGS: 9991 16:53:44 -1420.283788 0.0024 BFGS: 9992 16:53:44 -1420.283788 0.0024 BFGS: 9993 16:53:44 -1420.283788 0.0024 BFGS: 9994 16:53:44 -1420.283788 0.0024 BFGS: 9995 16:53:44 -1420.283788 0.0024 BFGS: 9996 16:53:45 -1420.283788 0.0024 BFGS: 9997 16:53:45 -1420.283788 0.0024 BFGS: 9998 16:53:45 -1420.283788 0.0024 BFGS: 9999 16:53:45 -1420.283788 0.0024 BFGS: 10000 16:53:45 -1420.283788 0.0024 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0018945728628541772 eV/Angstrom Maximum stress component: 0.00012185970123044033 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', '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', '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', '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 = [[7.08689381e-32 3.11834075e-01 0.00000000e+00] [1.87343446e-32 6.88165925e-01 5.91622587e-33] [0.00000000e+00 8.11834075e-01 5.00000000e-01] [0.00000000e+00 1.88165925e-01 5.00000000e-01] [5.00000000e-01 3.11834075e-01 5.00000000e-01] [5.00000000e-01 6.88165925e-01 5.00000000e-01] [5.00000000e-01 8.11834075e-01 0.00000000e+00] [5.00000000e-01 1.88165925e-01 1.98887326e-33] [1.58564086e-35 0.00000000e+00 1.49798940e-01] [2.62179010e-33 0.00000000e+00 8.50201060e-01] [1.20429396e-35 5.00000000e-01 6.49798940e-01] [2.62973208e-33 5.00000000e-01 3.50201060e-01] [5.00000000e-01 0.00000000e+00 6.49798940e-01] [5.00000000e-01 0.00000000e+00 3.50201060e-01] [5.00000000e-01 5.00000000e-01 1.49798940e-01] [5.00000000e-01 5.00000000e-01 8.50201060e-01] [0.00000000e+00 8.05516314e-01 1.17785230e-01] [4.65438075e-36 1.94483686e-01 1.17785230e-01] [5.79181827e-36 8.05516314e-01 8.82214770e-01] [0.00000000e+00 1.94483686e-01 8.82214770e-01] [0.00000000e+00 3.05516314e-01 6.17785230e-01] [2.76496711e-36 6.94483686e-01 6.17785230e-01] [3.38660578e-36 3.05516314e-01 3.82214770e-01] [0.00000000e+00 6.94483686e-01 3.82214770e-01] [5.00000000e-01 8.05516314e-01 6.17785230e-01] [5.00000000e-01 1.94483686e-01 6.17785230e-01] [5.00000000e-01 8.05516314e-01 3.82214770e-01] [5.00000000e-01 1.94483686e-01 3.82214770e-01] [5.00000000e-01 3.05516314e-01 1.17785230e-01] [5.00000000e-01 6.94483686e-01 1.17785230e-01] [5.00000000e-01 3.05516314e-01 8.82214770e-01] [5.00000000e-01 6.94483686e-01 8.82214770e-01] [8.50208581e-01 5.63870780e-36 3.09723731e-01] [1.49791419e-01 7.30048474e-36 3.09723731e-01] [1.49791419e-01 0.00000000e+00 6.90276269e-01] [8.50208581e-01 0.00000000e+00 6.90276269e-01] [8.50208581e-01 5.00000000e-01 8.09723731e-01] [1.49791419e-01 5.00000000e-01 8.09723731e-01] [1.49791419e-01 5.00000000e-01 1.90276269e-01] [8.50208581e-01 5.00000000e-01 1.90276269e-01] [3.50208581e-01 0.00000000e+00 8.09723731e-01] [6.49791419e-01 8.92419053e-36 8.09723731e-01] [6.49791419e-01 3.35058416e-36 1.90276269e-01] [3.50208581e-01 0.00000000e+00 1.90276269e-01] [3.50208581e-01 5.00000000e-01 3.09723731e-01] [6.49791419e-01 5.00000000e-01 3.09723731e-01] [6.49791419e-01 5.00000000e-01 6.90276269e-01] [3.50208581e-01 5.00000000e-01 6.90276269e-01] [8.03086547e-01 8.17533675e-01 3.00858413e-01] [1.96913453e-01 1.82466325e-01 3.00858413e-01] [1.96913453e-01 8.17533675e-01 6.99141587e-01] [8.03086547e-01 1.82466325e-01 6.99141587e-01] [8.03086547e-01 3.17533675e-01 8.00858413e-01] [1.96913453e-01 6.82466325e-01 8.00858413e-01] [1.96913453e-01 3.17533675e-01 1.99141587e-01] [8.03086547e-01 6.82466325e-01 1.99141587e-01] [3.03086547e-01 8.17533675e-01 8.00858413e-01] [6.96913453e-01 1.82466325e-01 8.00858413e-01] [6.96913453e-01 8.17533675e-01 1.99141587e-01] [3.03086547e-01 1.82466325e-01 1.99141587e-01] [3.03086547e-01 3.17533675e-01 3.00858413e-01] [6.96913453e-01 6.82466325e-01 3.00858413e-01] [6.96913453e-01 3.17533675e-01 6.99141587e-01] [3.03086547e-01 6.82466325e-01 6.99141587e-01] [1.96913453e-01 1.82466325e-01 6.99141587e-01] [8.03086547e-01 8.17533675e-01 6.99141587e-01] [8.03086547e-01 1.82466325e-01 3.00858413e-01] [1.96913453e-01 8.17533675e-01 3.00858413e-01] [1.96913453e-01 6.82466325e-01 1.99141587e-01] [8.03086547e-01 3.17533675e-01 1.99141587e-01] [8.03086547e-01 6.82466325e-01 8.00858413e-01] [1.96913453e-01 3.17533675e-01 8.00858413e-01] [6.96913453e-01 1.82466325e-01 1.99141587e-01] [3.03086547e-01 8.17533675e-01 1.99141587e-01] [3.03086547e-01 1.82466325e-01 8.00858413e-01] [6.96913453e-01 8.17533675e-01 8.00858413e-01] [6.96913453e-01 6.82466325e-01 6.99141587e-01] [3.03086547e-01 3.17533675e-01 6.99141587e-01] [3.03086547e-01 6.82466325e-01 3.00858413e-01] [6.96913453e-01 3.17533675e-01 3.00858413e-01] [9.27413521e-01 3.75007268e-01 7.33935179e-01] [7.25864787e-02 6.24992732e-01 7.33935179e-01] [7.25864787e-02 3.75007268e-01 2.66064821e-01] [9.27413521e-01 6.24992732e-01 2.66064821e-01] [9.27413521e-01 8.75007268e-01 2.33935179e-01] [7.25864787e-02 1.24992732e-01 2.33935179e-01] [7.25864787e-02 8.75007268e-01 7.66064821e-01] [9.27413521e-01 1.24992732e-01 7.66064821e-01] [4.27413521e-01 3.75007268e-01 2.33935179e-01] [5.72586479e-01 6.24992732e-01 2.33935179e-01] [5.72586479e-01 3.75007268e-01 7.66064821e-01] [4.27413521e-01 6.24992732e-01 7.66064821e-01] [4.27413521e-01 8.75007268e-01 7.33935179e-01] [5.72586479e-01 1.24992732e-01 7.33935179e-01] [5.72586479e-01 8.75007268e-01 2.66064821e-01] [4.27413521e-01 1.24992732e-01 2.66064821e-01] [7.25864787e-02 6.24992732e-01 2.66064821e-01] [9.27413521e-01 3.75007268e-01 2.66064821e-01] [9.27413521e-01 6.24992732e-01 7.33935179e-01] [7.25864787e-02 3.75007268e-01 7.33935179e-01] [7.25864787e-02 1.24992732e-01 7.66064821e-01] [9.27413521e-01 8.75007268e-01 7.66064821e-01] [9.27413521e-01 1.24992732e-01 2.33935179e-01] [7.25864787e-02 8.75007268e-01 2.33935179e-01] [5.72586479e-01 6.24992732e-01 7.66064821e-01] [4.27413521e-01 3.75007268e-01 7.66064821e-01] [4.27413521e-01 6.24992732e-01 2.33935179e-01] [5.72586479e-01 3.75007268e-01 2.33935179e-01] [5.72586479e-01 1.24992732e-01 2.66064821e-01] [4.27413521e-01 8.75007268e-01 2.66064821e-01] [4.27413521e-01 1.24992732e-01 7.33935179e-01] [5.72586479e-01 8.75007268e-01 7.33935179e-01] [9.27900125e-01 3.60311826e-01 8.76500402e-01] [7.20998748e-02 6.39688174e-01 8.76500402e-01] [7.20998748e-02 3.60311826e-01 1.23499598e-01] [9.27900125e-01 6.39688174e-01 1.23499598e-01] [9.27900125e-01 8.60311826e-01 3.76500402e-01] [7.20998748e-02 1.39688174e-01 3.76500402e-01] [7.20998748e-02 8.60311826e-01 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8.06617827e-01] [1.24892094e-01 3.88247752e-01 8.06617827e-01] [1.24892094e-01 1.11752248e-01 6.93382173e-01] [8.75107906e-01 8.88247752e-01 6.93382173e-01] [8.75107906e-01 1.11752248e-01 3.06617827e-01] [1.24892094e-01 8.88247752e-01 3.06617827e-01] [6.24892094e-01 6.11752248e-01 6.93382173e-01] [3.75107906e-01 3.88247752e-01 6.93382173e-01] [3.75107906e-01 6.11752248e-01 3.06617827e-01] [6.24892094e-01 3.88247752e-01 3.06617827e-01] [6.24892094e-01 1.11752248e-01 1.93382173e-01] [3.75107906e-01 8.88247752e-01 1.93382173e-01] [3.75107906e-01 1.11752248e-01 8.06617827e-01] [6.24892094e-01 8.88247752e-01 8.06617827e-01]] cellpar = Cell([[17.39585379804439, 2.68645965176913e-37, 0.0], [4.869918863268987e-36, 13.638571524628652, 0.0], [0.0, 0.0, 17.650262546326303]]) forces = [[ 1.56904215e-40 4.39421972e-04 0.00000000e+00] [-1.56904215e-40 -4.39421972e-04 0.00000000e+00] [ 1.56904215e-40 4.39421972e-04 0.00000000e+00] [-1.56904215e-40 -4.39421972e-04 0.00000000e+00] [ 1.56904215e-40 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1.98781473e-05 -1.80949749e-05 2.81377190e-04] [-1.98781473e-05 1.80949749e-05 2.81377190e-04] [-1.98781473e-05 -1.80949749e-05 -2.81377190e-04] [ 1.98781473e-05 1.80949749e-05 -2.81377190e-04] [ 1.98781473e-05 -1.80949749e-05 2.81377190e-04] [-1.98781473e-05 1.80949749e-05 2.81377190e-04] [-3.90073585e-05 -1.96290236e-04 4.62195572e-04] [ 3.90073585e-05 1.96290236e-04 4.62195572e-04] [ 3.90073585e-05 -1.96290236e-04 -4.62195572e-04] [-3.90073585e-05 1.96290236e-04 -4.62195572e-04] [-3.90073585e-05 -1.96290236e-04 4.62195572e-04] [ 3.90073585e-05 1.96290236e-04 4.62195572e-04] [ 3.90073585e-05 -1.96290236e-04 -4.62195572e-04] [-3.90073585e-05 1.96290236e-04 -4.62195572e-04] [-3.90073585e-05 -1.96290236e-04 4.62195572e-04] [ 3.90073585e-05 1.96290236e-04 4.62195572e-04] [ 3.90073585e-05 -1.96290236e-04 -4.62195572e-04] [-3.90073585e-05 1.96290236e-04 -4.62195572e-04] [-3.90073585e-05 -1.96290236e-04 4.62195572e-04] [ 3.90073585e-05 1.96290236e-04 4.62195572e-04] [ 3.90073585e-05 -1.96290236e-04 -4.62195572e-04] [-3.90073585e-05 1.96290236e-04 -4.62195572e-04] [ 3.90073585e-05 1.96290236e-04 -4.62195572e-04] [-3.90073585e-05 -1.96290236e-04 -4.62195572e-04] [-3.90073585e-05 1.96290236e-04 4.62195572e-04] [ 3.90073585e-05 -1.96290236e-04 4.62195572e-04] [ 3.90073585e-05 1.96290236e-04 -4.62195572e-04] [-3.90073585e-05 -1.96290236e-04 -4.62195572e-04] [-3.90073585e-05 1.96290236e-04 4.62195572e-04] [ 3.90073585e-05 -1.96290236e-04 4.62195572e-04] [ 3.90073585e-05 1.96290236e-04 -4.62195572e-04] [-3.90073585e-05 -1.96290236e-04 -4.62195572e-04] [-3.90073585e-05 1.96290236e-04 4.62195572e-04] [ 3.90073585e-05 -1.96290236e-04 4.62195572e-04] [ 3.90073585e-05 1.96290236e-04 -4.62195572e-04] [-3.90073585e-05 -1.96290236e-04 -4.62195572e-04] [-3.90073585e-05 1.96290236e-04 4.62195572e-04] [ 3.90073585e-05 -1.96290236e-04 4.62195572e-04] [ 2.87790260e-23 -2.25631239e-23 -4.74498537e-23] [ 2.01453182e-22 3.11106228e-60 -1.45999550e-23] [-1.43895130e-22 -1.80504991e-22 3.64998875e-24] [-5.18022468e-22 -2.48194363e-22 -7.29997749e-24] [-1.43895130e-22 2.25631239e-23 -2.55499212e-23] [ 8.63370780e-23 1.35378743e-22 -2.18999325e-23] [ 1.43895130e-22 2.70757487e-22 1.09499662e-23] [ 3.45348312e-22 1.57941867e-22 4.37998650e-23] [-8.63004998e-43 -2.41690996e-06 4.88491862e-05] [ 8.63004998e-43 2.41690996e-06 4.88491862e-05] [-1.40522588e-25 -2.41690996e-06 -4.88491862e-05] [ 5.62090352e-26 2.41690996e-06 -4.88491862e-05] [ 8.43135527e-26 -2.41690996e-06 4.88491862e-05] [ 1.96731623e-25 2.41690996e-06 4.88491862e-05] [-8.63004998e-43 -2.41690996e-06 -4.88491862e-05] [ 8.63004998e-43 2.41690996e-06 -4.88491862e-05] [ 1.68627105e-25 -2.41690996e-06 4.88491862e-05] [-8.43135527e-26 2.41690996e-06 4.88491862e-05] [-8.63004998e-43 -2.41690996e-06 -4.88491862e-05] [ 8.63004998e-43 2.41690996e-06 -4.88491862e-05] [-8.63004998e-43 -2.41690996e-06 4.88491862e-05] [ 8.63004998e-43 2.41690996e-06 4.88491862e-05] [-1.40522588e-25 -2.41690996e-06 -4.88491862e-05] [ 8.63004998e-43 2.41690996e-06 -4.88491862e-05] [ 8.99344563e-25 1.30607126e-04 1.21596498e-04] [-4.66358303e-41 -1.30607126e-04 1.21596498e-04] [ 1.12418070e-25 1.30607126e-04 -1.21596498e-04] [-7.86926492e-25 -1.30607126e-04 -1.21596498e-04] [-2.24836141e-25 1.30607126e-04 1.21596498e-04] [-4.49672281e-25 -1.30607126e-04 1.21596498e-04] [ 4.49672281e-25 1.30607126e-04 -1.21596498e-04] [-4.66358303e-41 -1.30607126e-04 -1.21596498e-04] [-5.62090352e-25 1.30607126e-04 1.21596498e-04] [-2.24836141e-25 -1.30607126e-04 1.21596498e-04] [ 4.66358303e-41 1.30607126e-04 -1.21596498e-04] [ 4.49672281e-25 -1.30607126e-04 -1.21596498e-04] [ 4.49672281e-25 1.30607126e-04 1.21596498e-04] [-4.66358303e-41 -1.30607126e-04 1.21596498e-04] [ 2.24836141e-25 1.30607126e-04 -1.21596498e-04] [-6.74508422e-25 -1.30607126e-04 -1.21596498e-04] [-7.99742627e-05 -1.43187446e-04 3.62153624e-04] [ 7.99742627e-05 1.43187446e-04 3.62153624e-04] [ 7.99742627e-05 -1.43187446e-04 -3.62153624e-04] [-7.99742627e-05 1.43187446e-04 -3.62153624e-04] [-7.99742627e-05 -1.43187446e-04 3.62153624e-04] [ 7.99742627e-05 1.43187446e-04 3.62153624e-04] [ 7.99742627e-05 -1.43187446e-04 -3.62153624e-04] [-7.99742627e-05 1.43187446e-04 -3.62153624e-04] [-7.99742627e-05 -1.43187446e-04 3.62153624e-04] [ 7.99742627e-05 1.43187446e-04 3.62153624e-04] [ 7.99742627e-05 -1.43187446e-04 -3.62153624e-04] [-7.99742627e-05 1.43187446e-04 -3.62153624e-04] [-7.99742627e-05 -1.43187446e-04 3.62153624e-04] [ 7.99742627e-05 1.43187446e-04 3.62153624e-04] [ 7.99742627e-05 -1.43187446e-04 -3.62153624e-04] [-7.99742627e-05 1.43187446e-04 -3.62153624e-04] [ 7.99742627e-05 1.43187446e-04 -3.62153624e-04] [-7.99742627e-05 -1.43187446e-04 -3.62153624e-04] [-7.99742627e-05 1.43187446e-04 3.62153624e-04] [ 7.99742627e-05 -1.43187446e-04 3.62153624e-04] [ 7.99742627e-05 1.43187446e-04 -3.62153624e-04] [-7.99742627e-05 -1.43187446e-04 -3.62153624e-04] [-7.99742627e-05 1.43187446e-04 3.62153624e-04] [ 7.99742627e-05 -1.43187446e-04 3.62153624e-04] [ 7.99742627e-05 1.43187446e-04 -3.62153624e-04] [-7.99742627e-05 -1.43187446e-04 -3.62153624e-04] [-7.99742627e-05 1.43187446e-04 3.62153624e-04] [ 7.99742627e-05 -1.43187446e-04 3.62153624e-04] [ 7.99742627e-05 1.43187446e-04 -3.62153624e-04] [-7.99742627e-05 -1.43187446e-04 -3.62153624e-04] [-7.99742627e-05 1.43187446e-04 3.62153624e-04] [ 7.99742627e-05 -1.43187446e-04 3.62153624e-04]] stress = [ 1.21859701e-04 5.08213856e-06 -6.56215287e-05 0.00000000e+00 0.00000000e+00 8.31238759e-34] energy per atom = -6.4793748067848815 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0