element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 17:01:12 -31.337858 9.3794 BFGS: 1 17:01:12 -34.405931 2.9507 BFGS: 2 17:01:13 -35.161857 2.1703 BFGS: 3 17:01:13 -33.615287 7.9983 BFGS: 4 17:01:13 -35.568308 0.7837 BFGS: 5 17:01:13 -35.686925 0.9228 BFGS: 6 17:01:14 -35.981387 1.2492 BFGS: 7 17:01:14 -36.245480 1.4566 BFGS: 8 17:01:14 -36.490322 1.4022 BFGS: 9 17:01:14 -36.712408 1.2175 BFGS: 10 17:01:14 -36.909324 1.0298 BFGS: 11 17:01:14 -37.081586 0.9441 BFGS: 12 17:01:14 -37.231534 0.8613 BFGS: 13 17:01:15 -37.362265 0.7851 BFGS: 14 17:01:15 -37.477016 0.7177 BFGS: 15 17:01:15 -37.578813 0.6656 BFGS: 16 17:01:15 -37.670256 0.6251 BFGS: 17 17:01:15 -37.753440 0.5919 BFGS: 18 17:01:16 -37.830050 0.5652 BFGS: 19 17:01:16 -37.901340 0.5440 BFGS: 20 17:01:17 -37.968226 0.5271 BFGS: 21 17:01:17 -38.031372 0.5137 BFGS: 22 17:01:17 -38.091270 0.5027 BFGS: 23 17:01:18 -38.148300 0.4934 BFGS: 24 17:01:18 -38.202772 0.4853 BFGS: 25 17:01:19 -38.254947 0.4779 BFGS: 26 17:01:19 -38.305054 0.4708 BFGS: 27 17:01:19 -38.353294 0.4639 BFGS: 28 17:01:20 -38.399844 0.4571 BFGS: 29 17:01:20 -38.444859 0.4503 BFGS: 30 17:01:20 -38.488474 0.4434 BFGS: 31 17:01:21 -38.530805 0.4366 BFGS: 32 17:01:21 -38.571941 0.4297 BFGS: 33 17:01:21 -38.611959 0.4229 BFGS: 34 17:01:21 -38.650934 0.4161 BFGS: 35 17:01:22 -38.688931 0.4093 BFGS: 36 17:01:22 -38.726007 0.4046 BFGS: 37 17:01:22 -38.762212 0.3999 BFGS: 38 17:01:22 -38.797588 0.3953 BFGS: 39 17:01:23 -38.832173 0.3907 BFGS: 40 17:01:23 -38.865999 0.3861 BFGS: 41 17:01:23 -38.899097 0.3816 BFGS: 42 17:01:23 -38.931491 0.3772 BFGS: 43 17:01:23 -38.963205 0.3729 BFGS: 44 17:01:23 -38.994259 0.3686 BFGS: 45 17:01:23 -39.024671 0.3645 BFGS: 46 17:01:23 -39.054458 0.3604 BFGS: 47 17:01:24 -39.083635 0.3564 BFGS: 48 17:01:24 -39.112217 0.3526 BFGS: 49 17:01:24 -39.140216 0.3488 BFGS: 50 17:01:24 -39.167645 0.3452 BFGS: 51 17:01:25 -39.194514 0.3416 BFGS: 52 17:01:25 -39.220836 0.3382 BFGS: 53 17:01:26 -39.246620 0.3349 BFGS: 54 17:01:26 -39.271876 0.3316 BFGS: 55 17:01:26 -39.296615 0.3285 BFGS: 56 17:01:26 -39.320846 0.3255 BFGS: 57 17:01:27 -39.344578 0.3226 BFGS: 58 17:01:27 -39.367822 0.3198 BFGS: 59 17:01:27 -39.390585 0.3170 BFGS: 60 17:01:27 -39.412878 0.3144 BFGS: 61 17:01:28 -39.434711 0.3119 BFGS: 62 17:01:28 -39.456091 0.3094 BFGS: 63 17:01:28 -39.477030 0.3070 BFGS: 64 17:01:28 -39.497535 0.3047 BFGS: 65 17:01:29 -39.517617 0.3025 BFGS: 66 17:01:29 -39.537285 0.3003 BFGS: 67 17:01:29 -39.556548 0.2983 BFGS: 68 17:01:29 -39.575417 0.2962 BFGS: 69 17:01:29 -39.593899 0.2943 BFGS: 70 17:01:29 -39.612006 0.2923 BFGS: 71 17:01:29 -39.629745 0.2905 BFGS: 72 17:01:30 -39.647127 0.2886 BFGS: 73 17:01:30 -39.664161 0.2869 BFGS: 74 17:01:30 -39.680856 0.2851 BFGS: 75 17:01:30 -39.697222 0.2834 BFGS: 76 17:01:30 -39.713266 0.2817 BFGS: 77 17:01:31 -39.728999 0.2801 BFGS: 78 17:01:31 -39.744429 0.2784 BFGS: 79 17:01:32 -39.759564 0.2768 BFGS: 80 17:01:32 -39.774414 0.2752 BFGS: 81 17:01:32 -39.788984 0.2736 BFGS: 82 17:01:32 -39.803291 0.2722 BFGS: 83 17:01:33 -39.817316 0.2700 BFGS: 84 17:01:33 -39.831144 0.2703 BFGS: 85 17:01:33 -39.844563 0.2634 BFGS: 86 17:01:34 -39.858120 0.2750 BFGS: 87 17:01:34 -39.870800 0.2565 BFGS: 88 17:01:34 -39.883743 0.2616 BFGS: 89 17:01:34 -39.896246 0.2567 BFGS: 90 17:01:34 -39.908615 0.2555 BFGS: 91 17:01:35 -39.920752 0.2529 BFGS: 92 17:01:35 -39.932703 0.2510 BFGS: 93 17:01:35 -39.944457 0.2488 BFGS: 94 17:01:35 -39.956027 0.2468 BFGS: 95 17:01:36 -39.967416 0.2448 BFGS: 96 17:01:36 -39.978629 0.2428 BFGS: 97 17:01:36 -39.989671 0.2408 BFGS: 98 17:01:36 -40.000546 0.2388 BFGS: 99 17:01:36 -40.011260 0.2368 BFGS: 100 17:01:36 -40.021817 0.2349 BFGS: 101 17:01:37 -40.032220 0.2329 BFGS: 102 17:01:37 -40.042473 0.2310 BFGS: 103 17:01:37 -40.052580 0.2290 BFGS: 104 17:01:37 -40.062544 0.2271 BFGS: 105 17:01:37 -40.072369 0.2251 BFGS: 106 17:01:38 -40.082058 0.2231 BFGS: 107 17:01:38 -40.091613 0.2212 BFGS: 108 17:01:38 -40.101038 0.2192 BFGS: 109 17:01:39 -40.110335 0.2172 BFGS: 110 17:01:39 -40.119506 0.2153 BFGS: 111 17:01:39 -40.128554 0.2133 BFGS: 112 17:01:39 -40.137482 0.2113 BFGS: 113 17:01:40 -40.146290 0.2093 BFGS: 114 17:01:40 -40.154982 0.2073 BFGS: 115 17:01:40 -40.163558 0.2053 BFGS: 116 17:01:40 -40.172022 0.2033 BFGS: 117 17:01:41 -40.180373 0.2012 BFGS: 118 17:01:41 -40.188617 0.1993 BFGS: 119 17:01:41 -40.196748 0.1971 BFGS: 120 17:01:41 -40.204778 0.1952 BFGS: 121 17:01:41 -40.212694 0.1928 BFGS: 122 17:01:42 -40.220518 0.1913 BFGS: 123 17:01:42 -40.228221 0.1883 BFGS: 124 17:01:42 -40.235850 0.1876 BFGS: 125 17:01:42 -40.243330 0.1832 BFGS: 126 17:01:42 -40.250787 0.1847 BFGS: 127 17:01:43 -40.258022 0.1771 BFGS: 128 17:01:43 -40.265309 0.1812 BFGS: 129 17:01:43 -40.272337 0.1731 BFGS: 130 17:01:43 -40.279393 0.1746 BFGS: 131 17:01:43 -40.286267 0.1697 BFGS: 132 17:01:43 -40.293102 0.1687 BFGS: 133 17:01:43 -40.299810 0.1653 BFGS: 134 17:01:43 -40.306449 0.1635 BFGS: 135 17:01:43 -40.312982 0.1606 BFGS: 136 17:01:43 -40.319436 0.1585 BFGS: 137 17:01:43 -40.325793 0.1559 BFGS: 138 17:01:43 -40.332068 0.1537 BFGS: 139 17:01:43 -40.338250 0.1511 BFGS: 140 17:01:43 -40.344351 0.1489 BFGS: 141 17:01:44 -40.350360 0.1464 BFGS: 142 17:01:44 -40.356289 0.1442 BFGS: 143 17:01:44 -40.362129 0.1418 BFGS: 144 17:01:44 -40.367889 0.1395 BFGS: 145 17:01:44 -40.373562 0.1372 BFGS: 146 17:01:44 -40.379155 0.1350 BFGS: 147 17:01:44 -40.384663 0.1326 BFGS: 148 17:01:45 -40.390093 0.1304 BFGS: 149 17:01:45 -40.395438 0.1281 BFGS: 150 17:01:45 -40.400708 0.1259 BFGS: 151 17:01:45 -40.405892 0.1236 BFGS: 152 17:01:45 -40.411004 0.1215 BFGS: 153 17:01:45 -40.416029 0.1191 BFGS: 154 17:01:46 -40.420985 0.1172 BFGS: 155 17:01:46 -40.425854 0.1147 BFGS: 156 17:01:46 -40.430658 0.1130 BFGS: 157 17:01:46 -40.435369 0.1103 BFGS: 158 17:01:46 -40.440027 0.1090 BFGS: 159 17:01:46 -40.444578 0.1057 BFGS: 160 17:01:46 -40.449097 0.1052 BFGS: 161 17:01:47 -40.453482 0.1008 BFGS: 162 17:01:47 -40.457871 0.1018 BFGS: 163 17:01:47 -40.462086 0.0958 BFGS: 164 17:01:47 -40.466336 0.0976 BFGS: 165 17:01:47 -40.470407 0.0918 BFGS: 166 17:01:47 -40.474493 0.0924 BFGS: 167 17:01:47 -40.478441 0.0880 BFGS: 168 17:01:48 -40.482366 0.0873 BFGS: 169 17:01:48 -40.486189 0.0840 BFGS: 170 17:01:48 -40.489965 0.0827 BFGS: 171 17:01:48 -40.493658 0.0799 BFGS: 172 17:01:48 -40.497293 0.0783 BFGS: 173 17:01:48 -40.500856 0.0758 BFGS: 174 17:01:48 -40.504354 0.0741 BFGS: 175 17:01:48 -40.507786 0.0717 BFGS: 176 17:01:49 -40.511151 0.0700 BFGS: 177 17:01:49 -40.514454 0.0677 BFGS: 178 17:01:49 -40.517689 0.0661 BFGS: 179 17:01:49 -40.520864 0.0639 BFGS: 180 17:01:49 -40.523972 0.0623 BFGS: 181 17:01:49 -40.527020 0.0602 BFGS: 182 17:01:49 -40.530004 0.0592 BFGS: 183 17:01:49 -40.532927 0.0581 BFGS: 184 17:01:50 -40.535791 0.0569 BFGS: 185 17:01:50 -40.538590 0.0559 BFGS: 186 17:01:50 -40.541336 0.0547 BFGS: 187 17:01:50 -40.544014 0.0537 BFGS: 188 17:01:50 -40.546646 0.0524 BFGS: 189 17:01:50 -40.549202 0.0515 BFGS: 190 17:01:50 -40.551725 0.0502 BFGS: 191 17:01:50 -40.554157 0.0494 BFGS: 192 17:01:50 -40.556579 0.0481 BFGS: 193 17:01:51 -40.558884 0.0475 BFGS: 194 17:01:51 -40.561206 0.0461 BFGS: 195 17:01:51 -40.563392 0.0455 BFGS: 196 17:01:51 -40.565601 0.0439 BFGS: 197 17:01:51 -40.567689 0.0432 BFGS: 198 17:01:51 -40.569779 0.0417 BFGS: 199 17:01:51 -40.571777 0.0417 BFGS: 200 17:01:51 -40.573757 0.0396 BFGS: 201 17:01:51 -40.575665 0.0408 BFGS: 202 17:01:52 -40.577545 0.0391 BFGS: 203 17:01:52 -40.579363 0.0399 BFGS: 204 17:01:52 -40.581150 0.0382 BFGS: 205 17:01:52 -40.582881 0.0388 BFGS: 206 17:01:52 -40.584583 0.0370 BFGS: 207 17:01:52 -40.586231 0.0376 BFGS: 208 17:01:52 -40.587853 0.0355 BFGS: 209 17:01:52 -40.589422 0.0368 BFGS: 210 17:01:52 -40.590975 0.0339 BFGS: 211 17:01:52 -40.592469 0.0370 BFGS: 212 17:01:52 -40.593963 0.0325 BFGS: 213 17:01:52 -40.595384 0.0381 BFGS: 214 17:01:52 -40.596834 0.0320 BFGS: 215 17:01:53 -40.598184 0.0402 BFGS: 216 17:01:53 -40.599595 0.0328 BFGS: 217 17:01:53 -40.600897 0.0405 BFGS: 218 17:01:53 -40.602269 0.0335 BFGS: 219 17:01:53 -40.603563 0.0399 BFGS: 220 17:01:53 -40.604923 0.0337 BFGS: 221 17:01:53 -40.606243 0.0399 BFGS: 222 17:01:53 -40.607642 0.0349 BFGS: 223 17:01:53 -40.609034 0.0402 BFGS: 224 17:01:53 -40.610551 0.0349 BFGS: 225 17:01:54 -40.612097 0.0419 BFGS: 226 17:01:54 -40.613891 0.0350 BFGS: 227 17:01:54 -40.615753 0.0499 BFGS: 228 17:01:54 -40.618300 0.0396 BFGS: 229 17:01:54 -40.620959 0.1007 BFGS: 230 17:01:54 -40.624469 0.1040 BFGS: 231 17:01:54 -40.627862 0.1080 BFGS: 232 17:01:54 -40.630308 0.0896 BFGS: 233 17:01:54 -40.632393 0.1102 BFGS: 234 17:01:54 -40.634227 0.1026 BFGS: 235 17:01:54 -40.635914 0.0840 BFGS: 236 17:01:54 -40.637461 0.0697 BFGS: 237 17:01:55 -40.638891 0.0573 BFGS: 238 17:01:55 -40.640239 0.0474 BFGS: 239 17:01:55 -40.641529 0.0383 BFGS: 240 17:01:55 -40.642770 0.0316 BFGS: 241 17:01:55 -40.643979 0.0258 BFGS: 242 17:01:55 -40.645151 0.0249 BFGS: 243 17:01:55 -40.646310 0.0241 BFGS: 244 17:01:55 -40.647422 0.0230 BFGS: 245 17:01:55 -40.648553 0.0317 BFGS: 246 17:01:55 -40.649624 0.0260 BFGS: 247 17:01:55 -40.650706 0.0301 BFGS: 248 17:01:56 -40.651763 0.0297 BFGS: 249 17:01:56 -40.652812 0.0310 BFGS: 250 17:01:56 -40.653848 0.0313 BFGS: 251 17:01:56 -40.654874 0.0318 BFGS: 252 17:01:56 -40.655888 0.0319 BFGS: 253 17:01:56 -40.656893 0.0319 BFGS: 254 17:01:56 -40.657887 0.0317 BFGS: 255 17:01:56 -40.658871 0.0314 BFGS: 256 17:01:56 -40.659844 0.0310 BFGS: 257 17:01:56 -40.660806 0.0306 BFGS: 258 17:01:56 -40.661757 0.0301 BFGS: 259 17:01:56 -40.662696 0.0296 BFGS: 260 17:01:56 -40.663622 0.0293 BFGS: 261 17:01:56 -40.664535 0.0290 BFGS: 262 17:01:56 -40.665434 0.0291 BFGS: 263 17:01:56 -40.666318 0.0310 BFGS: 264 17:01:56 -40.667185 0.0340 BFGS: 265 17:01:57 -40.668036 0.0371 BFGS: 266 17:01:57 -40.668868 0.0402 BFGS: 267 17:01:57 -40.669681 0.0433 BFGS: 268 17:01:57 -40.670472 0.0464 BFGS: 269 17:01:57 -40.671242 0.0494 BFGS: 270 17:01:57 -40.671987 0.0523 BFGS: 271 17:01:57 -40.672707 0.0551 BFGS: 272 17:01:57 -40.673400 0.0576 BFGS: 273 17:01:57 -40.674065 0.0600 BFGS: 274 17:01:57 -40.674701 0.0620 BFGS: 275 17:01:57 -40.675305 0.0636 BFGS: 276 17:01:57 -40.675877 0.0647 BFGS: 277 17:01:57 -40.676416 0.0653 BFGS: 278 17:01:57 -40.676922 0.0653 BFGS: 279 17:01:57 -40.677394 0.0658 BFGS: 280 17:01:57 -40.677835 0.0665 BFGS: 281 17:01:58 -40.678245 0.0663 BFGS: 282 17:01:58 -40.678629 0.0651 BFGS: 283 17:01:58 -40.678992 0.0627 BFGS: 284 17:01:58 -40.679341 0.0591 BFGS: 285 17:01:58 -40.679686 0.0549 BFGS: 286 17:01:58 -40.680038 0.0548 BFGS: 287 17:01:58 -40.680406 0.0539 BFGS: 288 17:01:58 -40.680802 0.0521 BFGS: 289 17:01:58 -40.681232 0.0497 BFGS: 290 17:01:58 -40.681704 0.0467 BFGS: 291 17:01:58 -40.682221 0.0433 BFGS: 292 17:01:58 -40.682785 0.0396 BFGS: 293 17:01:58 -40.683398 0.0384 BFGS: 294 17:01:58 -40.684061 0.0456 BFGS: 295 17:01:58 -40.684775 0.0531 BFGS: 296 17:01:59 -40.685538 0.0607 BFGS: 297 17:01:59 -40.686350 0.0685 BFGS: 298 17:01:59 -40.687212 0.0764 BFGS: 299 17:01:59 -40.688123 0.0846 BFGS: 300 17:01:59 -40.689082 0.0953 BFGS: 301 17:01:59 -40.690090 0.1070 BFGS: 302 17:01:59 -40.691147 0.1192 BFGS: 303 17:01:59 -40.692252 0.1320 BFGS: 304 17:01:59 -40.693409 0.1454 BFGS: 305 17:01:59 -40.694619 0.1595 BFGS: 306 17:01:59 -40.695886 0.1745 BFGS: 307 17:01:59 -40.697216 0.1906 BFGS: 308 17:01:59 -40.698622 0.2079 BFGS: 309 17:01:59 -40.700123 0.2269 BFGS: 310 17:01:59 -40.701757 0.2482 BFGS: 311 17:01:59 -40.703582 0.2727 BFGS: 312 17:01:59 -40.705737 0.3019 BFGS: 313 17:01:59 -40.708613 0.3419 BFGS: 314 17:01:59 -40.711905 0.3792 BFGS: 315 17:01:59 -40.714793 0.3873 BFGS: 316 17:01:59 -40.717097 0.3939 BFGS: 317 17:01:59 -40.719938 0.3621 BFGS: 318 17:01:59 -40.721885 0.3685 BFGS: 319 17:01:59 -40.724175 0.3507 BFGS: 320 17:01:59 -40.726253 0.3375 BFGS: 321 17:02:00 -40.728284 0.3222 BFGS: 322 17:02:00 -40.730229 0.3041 BFGS: 323 17:02:00 -40.732087 0.2853 BFGS: 324 17:02:00 -40.733846 0.2641 BFGS: 325 17:02:00 -40.735505 0.2419 BFGS: 326 17:02:00 -40.737051 0.2178 BFGS: 327 17:02:00 -40.738484 0.1928 BFGS: 328 17:02:00 -40.739795 0.1665 BFGS: 329 17:02:00 -40.740985 0.1394 BFGS: 330 17:02:00 -40.742048 0.1118 BFGS: 331 17:02:00 -40.742986 0.0838 BFGS: 332 17:02:00 -40.743795 0.0599 BFGS: 333 17:02:00 -40.744479 0.0490 BFGS: 334 17:02:00 -40.745037 0.0441 BFGS: 335 17:02:00 -40.745477 0.0480 BFGS: 336 17:02:00 -40.745805 0.0584 BFGS: 337 17:02:00 -40.746041 0.0744 BFGS: 338 17:02:00 -40.746226 0.0864 BFGS: 339 17:02:00 -40.746429 0.0926 BFGS: 340 17:02:01 -40.746863 0.0751 BFGS: 341 17:02:01 -40.747761 0.0946 BFGS: 342 17:02:01 -40.749465 0.0515 BFGS: 343 17:02:01 -40.750763 0.0389 BFGS: 344 17:02:01 -40.751661 0.0179 BFGS: 345 17:02:01 -40.752395 0.0396 BFGS: 346 17:02:01 -40.752913 0.0159 BFGS: 347 17:02:01 -40.753340 0.0329 BFGS: 348 17:02:01 -40.753672 0.0176 BFGS: 349 17:02:01 -40.753941 0.0163 BFGS: 350 17:02:01 -40.754175 0.0531 BFGS: 351 17:02:01 -40.754304 0.0255 BFGS: 352 17:02:01 -40.754543 0.0760 BFGS: 353 17:02:01 -40.754817 0.0683 BFGS: 354 17:02:01 -40.755594 0.0826 BFGS: 355 17:02:01 -40.756344 0.0182 BFGS: 356 17:02:01 -40.756962 0.0278 BFGS: 357 17:02:01 -40.757664 0.0659 BFGS: 358 17:02:01 -40.757964 0.0885 BFGS: 359 17:02:02 -40.758470 0.0897 BFGS: 360 17:02:02 -40.759050 0.0950 BFGS: 361 17:02:02 -40.759904 0.0521 BFGS: 362 17:02:02 -40.760693 0.0498 BFGS: 363 17:02:02 -40.761422 0.0802 BFGS: 364 17:02:02 -40.762245 0.1056 BFGS: 365 17:02:02 -40.763050 0.1206 BFGS: 366 17:02:02 -40.763708 0.0787 BFGS: 367 17:02:02 -40.764022 0.1026 BFGS: 368 17:02:02 -40.764317 0.0448 BFGS: 369 17:02:02 -40.764464 0.0457 BFGS: 370 17:02:02 -40.764549 0.0219 BFGS: 371 17:02:02 -40.764614 0.0209 BFGS: 372 17:02:02 -40.764663 0.0116 BFGS: 373 17:02:02 -40.764700 0.0183 BFGS: 374 17:02:02 -40.764772 0.0250 BFGS: 375 17:02:02 -40.764920 0.0451 BFGS: 376 17:02:02 -40.765254 0.0718 BFGS: 377 17:02:02 -40.765767 0.0964 BFGS: 378 17:02:02 -40.766556 0.0997 BFGS: 379 17:02:02 -40.767763 0.0889 BFGS: 380 17:02:02 -40.769575 0.0270 BFGS: 381 17:02:02 -40.770007 0.1319 BFGS: 382 17:02:02 -40.770806 0.0476 BFGS: 383 17:02:03 -40.771128 0.0166 BFGS: 384 17:02:03 -40.771219 0.0114 BFGS: 385 17:02:03 -40.771247 0.0595 BFGS: 386 17:02:03 -40.771268 0.0371 BFGS: 387 17:02:03 -40.771287 0.0264 BFGS: 388 17:02:03 -40.771354 0.0094 BFGS: 389 17:02:03 -40.771490 0.0347 BFGS: 390 17:02:03 -40.771776 0.0705 BFGS: 391 17:02:03 -40.772205 0.1097 BFGS: 392 17:02:03 -40.772841 0.1304 BFGS: 393 17:02:03 -40.773644 0.1012 BFGS: 394 17:02:03 -40.774109 0.0476 BFGS: 395 17:02:03 -40.774177 0.0758 BFGS: 396 17:02:03 -40.774210 0.0230 BFGS: 397 17:02:03 -40.774271 0.0249 BFGS: 398 17:02:03 -40.774312 0.0357 BFGS: 399 17:02:03 -40.774343 0.0298 BFGS: 400 17:02:03 -40.774364 0.0152 BFGS: 401 17:02:03 -40.774375 0.0114 BFGS: 402 17:02:03 -40.774383 0.0097 BFGS: 403 17:02:03 -40.774398 0.0109 BFGS: 404 17:02:03 -40.774437 0.0174 BFGS: 405 17:02:04 -40.774532 0.0141 BFGS: 406 17:02:04 -40.774806 0.0151 BFGS: 407 17:02:04 -40.775224 0.1095 BFGS: 408 17:02:04 -40.775872 0.0793 BFGS: 409 17:02:04 -40.776720 0.0172 BFGS: 410 17:02:04 -40.777442 0.0645 BFGS: 411 17:02:04 -40.778297 0.1087 BFGS: 412 17:02:04 -40.779304 0.1265 BFGS: 413 17:02:04 -40.780479 0.1146 BFGS: 414 17:02:04 -40.781665 0.1059 BFGS: 415 17:02:04 -40.782624 0.0910 BFGS: 416 17:02:04 -40.783545 0.1106 BFGS: 417 17:02:04 -40.784296 0.0712 BFGS: 418 17:02:04 -40.784825 0.1383 BFGS: 419 17:02:04 -40.785408 0.1162 BFGS: 420 17:02:04 -40.785901 0.0934 BFGS: 421 17:02:04 -40.786392 0.0830 BFGS: 422 17:02:04 -40.786623 0.0232 BFGS: 423 17:02:04 -40.785921 0.2345 BFGS: 424 17:02:04 -40.786765 0.0302 BFGS: 425 17:02:04 -40.786836 0.0335 BFGS: 426 17:02:04 -40.787134 0.0749 BFGS: 427 17:02:05 -40.787375 0.0898 BFGS: 428 17:02:05 -40.788077 0.0911 BFGS: 429 17:02:05 -40.788908 0.0708 BFGS: 430 17:02:05 -40.789633 0.0984 BFGS: 431 17:02:05 -40.790312 0.0288 BFGS: 432 17:02:05 -40.790430 0.1707 BFGS: 433 17:02:05 -40.790908 0.0450 BFGS: 434 17:02:05 -40.791373 0.0255 BFGS: 435 17:02:05 -40.791732 0.0577 BFGS: 436 17:02:05 -40.791966 0.0781 BFGS: 437 17:02:05 -40.792208 0.0707 BFGS: 438 17:02:05 -40.792439 0.0674 BFGS: 439 17:02:05 -40.792712 0.0439 BFGS: 440 17:02:05 -40.792919 0.0823 BFGS: 441 17:02:05 -40.793240 0.0574 BFGS: 442 17:02:05 -40.793575 0.0421 BFGS: 443 17:02:05 -40.793835 0.0067 BFGS: 444 17:02:05 -40.793750 0.1176 BFGS: 445 17:02:05 -40.794008 0.0055 BFGS: 446 17:02:05 -40.794092 0.0130 BFGS: 447 17:02:05 -40.794151 0.0379 BFGS: 448 17:02:05 -40.794200 0.0171 BFGS: 449 17:02:05 -40.794250 0.0138 BFGS: 450 17:02:06 -40.794276 0.0182 BFGS: 451 17:02:06 -40.794265 0.0380 BFGS: 452 17:02:06 -40.794297 0.0136 BFGS: 453 17:02:06 -40.794304 0.0107 BFGS: 454 17:02:06 -40.794311 0.0150 BFGS: 455 17:02:06 -40.794323 0.0083 BFGS: 456 17:02:06 -40.794331 0.0130 BFGS: 457 17:02:06 -40.794388 0.0174 BFGS: 458 17:02:06 -40.794433 0.0212 BFGS: 459 17:02:06 -40.794562 0.0313 BFGS: 460 17:02:06 -40.794634 0.0483 BFGS: 461 17:02:06 -40.794832 0.0457 BFGS: 462 17:02:06 -40.795188 0.0225 BFGS: 463 17:02:06 -40.794548 0.2446 BFGS: 464 17:02:06 -40.795435 0.0306 BFGS: 465 17:02:06 -40.795631 0.0216 BFGS: 466 17:02:06 -40.795956 0.2187 BFGS: 467 17:02:06 -40.796493 0.0220 BFGS: 468 17:02:07 -40.797052 0.0336 BFGS: 469 17:02:07 -40.797958 0.2400 BFGS: 470 17:02:07 -40.798950 0.0912 BFGS: 471 17:02:07 -40.800746 0.1092 BFGS: 472 17:02:07 -40.802100 0.2272 BFGS: 473 17:02:07 -40.803907 0.2426 BFGS: 474 17:02:07 -40.806436 0.1832 BFGS: 475 17:02:07 -40.808668 0.2410 BFGS: 476 17:02:07 -40.811306 0.2317 BFGS: 477 17:02:07 -40.814045 0.2101 BFGS: 478 17:02:07 -40.816514 0.1748 BFGS: 479 17:02:07 -40.818524 0.1896 BFGS: 480 17:02:07 -40.820523 0.1114 BFGS: 481 17:02:07 -40.821821 0.1389 BFGS: 482 17:02:07 -40.822983 0.1078 BFGS: 483 17:02:07 -40.823804 0.1060 BFGS: 484 17:02:07 -40.824469 0.0785 BFGS: 485 17:02:08 -40.824980 0.0971 BFGS: 486 17:02:08 -40.825461 0.0694 BFGS: 487 17:02:08 -40.825815 0.0924 BFGS: 488 17:02:08 -40.826206 0.0849 BFGS: 489 17:02:08 -40.826578 0.0787 BFGS: 490 17:02:08 -40.826963 0.0604 BFGS: 491 17:02:08 -40.827315 0.0647 BFGS: 492 17:02:08 -40.827745 0.0269 BFGS: 493 17:02:08 -40.827903 0.1031 BFGS: 494 17:02:08 -40.828426 0.0694 BFGS: 495 17:02:08 -40.828939 0.0492 BFGS: 496 17:02:08 -40.829298 0.0764 BFGS: 497 17:02:08 -40.829576 0.0451 BFGS: 498 17:02:08 -40.829731 0.0900 BFGS: 499 17:02:08 -40.829802 0.0534 BFGS: 500 17:02:08 -40.829892 0.0299 BFGS: 501 17:02:08 -40.829954 0.0328 BFGS: 502 17:02:08 -40.830000 0.0216 BFGS: 503 17:02:08 -40.830017 0.0300 BFGS: 504 17:02:09 -40.830047 0.0187 BFGS: 505 17:02:09 -40.830098 0.0180 BFGS: 506 17:02:09 -40.830235 0.0180 BFGS: 507 17:02:09 -40.830402 0.0364 BFGS: 508 17:02:09 -40.830538 0.0705 BFGS: 509 17:02:09 -40.830629 0.0629 BFGS: 510 17:02:09 -40.830711 0.0567 BFGS: 511 17:02:09 -40.830796 0.0548 BFGS: 512 17:02:09 -40.831076 0.0494 BFGS: 513 17:02:09 -40.831444 0.0501 BFGS: 514 17:02:09 -40.831855 0.0564 BFGS: 515 17:02:09 -40.832304 0.0661 BFGS: 516 17:02:09 -40.832789 0.0734 BFGS: 517 17:02:09 -40.833319 0.0752 BFGS: 518 17:02:09 -40.833845 0.0681 BFGS: 519 17:02:09 -40.834248 0.0558 BFGS: 520 17:02:09 -40.834537 0.0437 BFGS: 521 17:02:10 -40.834745 0.0268 BFGS: 522 17:02:10 -40.834872 0.0252 BFGS: 523 17:02:10 -40.834905 0.0631 BFGS: 524 17:02:10 -40.834977 0.0134 BFGS: 525 17:02:10 -40.834997 0.0147 BFGS: 526 17:02:10 -40.835011 0.0077 BFGS: 527 17:02:10 -40.835019 0.0101 BFGS: 528 17:02:10 -40.835030 0.0161 BFGS: 529 17:02:10 -40.835046 0.0169 BFGS: 530 17:02:10 -40.835062 0.0190 BFGS: 531 17:02:10 -40.835073 0.0125 BFGS: 532 17:02:10 -40.835095 0.0228 BFGS: 533 17:02:10 -40.835140 0.0184 BFGS: 534 17:02:10 -40.835362 0.0295 BFGS: 535 17:02:10 -40.835767 0.0241 BFGS: 536 17:02:10 -40.836039 0.0797 BFGS: 537 17:02:10 -40.836429 0.0527 BFGS: 538 17:02:10 -40.836714 0.0342 BFGS: 539 17:02:11 -40.836984 0.0354 BFGS: 540 17:02:11 -40.837287 0.0400 BFGS: 541 17:02:11 -40.837566 0.0417 BFGS: 542 17:02:11 -40.837884 0.0440 BFGS: 543 17:02:11 -40.838226 0.0471 BFGS: 544 17:02:11 -40.838580 0.0473 BFGS: 545 17:02:11 -40.838991 0.0545 BFGS: 546 17:02:11 -40.839359 0.0504 BFGS: 547 17:02:11 -40.839800 0.0606 BFGS: 548 17:02:11 -40.840206 0.0567 BFGS: 549 17:02:11 -40.840667 0.0614 BFGS: 550 17:02:11 -40.841112 0.0524 BFGS: 551 17:02:11 -40.841622 0.0760 BFGS: 552 17:02:11 -40.842039 0.0606 BFGS: 553 17:02:11 -40.842480 0.0827 BFGS: 554 17:02:11 -40.842846 0.0615 BFGS: 555 17:02:11 -40.843190 0.0970 BFGS: 556 17:02:11 -40.843465 0.0659 BFGS: 557 17:02:11 -40.843682 0.1052 BFGS: 558 17:02:11 -40.843897 0.0201 BFGS: 559 17:02:12 -40.844014 0.0607 BFGS: 560 17:02:12 -40.844079 0.0373 BFGS: 561 17:02:12 -40.844096 0.0346 BFGS: 562 17:02:12 -40.844109 0.0268 BFGS: 563 17:02:12 -40.844138 0.0156 BFGS: 564 17:02:12 -40.844168 0.0096 BFGS: 565 17:02:12 -40.844211 0.0294 BFGS: 566 17:02:12 -40.844308 0.0137 BFGS: 567 17:02:12 -40.844361 0.0500 BFGS: 568 17:02:12 -40.844531 0.0177 BFGS: 569 17:02:12 -40.844655 0.0620 BFGS: 570 17:02:12 -40.844849 0.0268 BFGS: 571 17:02:12 -40.845002 0.0361 BFGS: 572 17:02:12 -40.845114 0.0253 BFGS: 573 17:02:12 -40.845199 0.0336 BFGS: 574 17:02:12 -40.845270 0.0232 BFGS: 575 17:02:12 -40.845320 0.0308 BFGS: 576 17:02:12 -40.845360 0.0185 BFGS: 577 17:02:13 -40.845385 0.0296 BFGS: 578 17:02:13 -40.845421 0.0192 BFGS: 579 17:02:13 -40.845463 0.0223 BFGS: 580 17:02:13 -40.845489 0.0132 BFGS: 581 17:02:13 -40.845501 0.0188 BFGS: 582 17:02:13 -40.845516 0.0096 BFGS: 583 17:02:13 -40.845547 0.0332 BFGS: 584 17:02:13 -40.845577 0.0071 BFGS: 585 17:02:13 -40.845590 0.0059 BFGS: 586 17:02:13 -40.845599 0.0124 BFGS: 587 17:02:13 -40.845605 0.0071 BFGS: 588 17:02:13 -40.845609 0.0044 BFGS: 589 17:02:13 -40.845611 0.0052 BFGS: 590 17:02:13 -40.845614 0.0052 BFGS: 591 17:02:13 -40.845619 0.0049 BFGS: 592 17:02:14 -40.845624 0.0053 BFGS: 593 17:02:14 -40.845627 0.0054 BFGS: 594 17:02:14 -40.845633 0.0092 BFGS: 595 17:02:14 -40.845631 0.0166 BFGS: 596 17:02:14 -40.845653 0.0159 BFGS: 597 17:02:14 -40.845671 0.0170 BFGS: 598 17:02:14 -40.845697 0.0279 BFGS: 599 17:02:14 -40.845608 0.0818 BFGS: 600 17:02:14 -40.845834 0.0503 BFGS: 601 17:02:14 -40.845921 0.0234 BFGS: 602 17:02:14 -40.846024 0.0128 BFGS: 603 17:02:14 -40.846120 0.0108 BFGS: 604 17:02:14 -40.846233 0.0159 BFGS: 605 17:02:14 -40.846356 0.0249 BFGS: 606 17:02:14 -40.846491 0.0316 BFGS: 607 17:02:14 -40.846640 0.0356 BFGS: 608 17:02:14 -40.846806 0.0375 BFGS: 609 17:02:15 -40.846988 0.0377 BFGS: 610 17:02:15 -40.847184 0.0371 BFGS: 611 17:02:15 -40.847390 0.0359 BFGS: 612 17:02:15 -40.847602 0.0352 BFGS: 613 17:02:15 -40.847816 0.0318 BFGS: 614 17:02:15 -40.848025 0.0427 BFGS: 615 17:02:15 -40.848236 0.0258 BFGS: 616 17:02:15 -40.848431 0.0408 BFGS: 617 17:02:15 -40.848632 0.0459 BFGS: 618 17:02:15 -40.848831 0.0486 BFGS: 619 17:02:15 -40.849032 0.0490 BFGS: 620 17:02:15 -40.849217 0.0492 BFGS: 621 17:02:15 -40.849404 0.0456 BFGS: 622 17:02:16 -40.849572 0.0495 BFGS: 623 17:02:16 -40.849744 0.0357 BFGS: 624 17:02:16 -40.849890 0.0546 BFGS: 625 17:02:16 -40.850035 0.0493 BFGS: 626 17:02:16 -40.850199 0.0512 BFGS: 627 17:02:16 -40.850353 0.0426 BFGS: 628 17:02:16 -40.850528 0.0507 BFGS: 629 17:02:16 -40.850713 0.0377 BFGS: 630 17:02:16 -40.850887 0.0598 BFGS: 631 17:02:16 -40.851132 0.0525 BFGS: 632 17:02:16 -40.851445 0.0440 BFGS: 633 17:02:17 -40.851776 0.0640 BFGS: 634 17:02:17 -40.851946 0.0659 BFGS: 635 17:02:17 -40.851989 0.1431 BFGS: 636 17:02:17 -40.852314 0.0102 BFGS: 637 17:02:17 -40.852418 0.0259 BFGS: 638 17:02:17 -40.852366 0.1321 BFGS: 639 17:02:17 -40.852562 0.0250 BFGS: 640 17:02:17 -40.852620 0.0226 BFGS: 641 17:02:17 -40.852741 0.0512 BFGS: 642 17:02:17 -40.852814 0.0346 BFGS: 643 17:02:17 -40.852894 0.0181 BFGS: 644 17:02:17 -40.852936 0.0362 BFGS: 645 17:02:17 -40.853003 0.0095 BFGS: 646 17:02:18 -40.853014 0.0418 BFGS: 647 17:02:18 -40.853051 0.0086 BFGS: 648 17:02:18 -40.853083 0.0051 BFGS: 649 17:02:18 -40.853137 0.0280 BFGS: 650 17:02:18 -40.853152 0.0038 BFGS: 651 17:02:18 -40.853168 0.0094 BFGS: 652 17:02:18 -40.853181 0.0199 BFGS: 653 17:02:18 -40.853189 0.0112 BFGS: 654 17:02:18 -40.853194 0.0059 BFGS: 655 17:02:18 -40.853196 0.0045 BFGS: 656 17:02:18 -40.853198 0.0045 BFGS: 657 17:02:18 -40.853199 0.0048 BFGS: 658 17:02:18 -40.853201 0.0053 BFGS: 659 17:02:18 -40.853202 0.0067 BFGS: 660 17:02:18 -40.853211 0.0082 BFGS: 661 17:02:18 -40.853226 0.0105 BFGS: 662 17:02:18 -40.853259 0.0116 BFGS: 663 17:02:18 -40.853306 0.0128 BFGS: 664 17:02:18 -40.853357 0.0149 BFGS: 665 17:02:18 -40.853359 0.0393 BFGS: 666 17:02:18 -40.853411 0.0156 BFGS: 667 17:02:18 -40.853439 0.0082 BFGS: 668 17:02:18 -40.853453 0.0165 BFGS: 669 17:02:18 -40.853463 0.0041 BFGS: 670 17:02:18 -40.853466 0.0048 BFGS: 671 17:02:18 -40.853467 0.0045 BFGS: 672 17:02:18 -40.853468 0.0035 BFGS: 673 17:02:18 -40.853468 0.0037 BFGS: 674 17:02:18 -40.853468 0.0037 BFGS: 675 17:02:18 -40.853468 0.0036 BFGS: 676 17:02:18 -40.853469 0.0036 BFGS: 677 17:02:18 -40.853469 0.0035 BFGS: 678 17:02:18 -40.853469 0.0035 BFGS: 679 17:02:18 -40.853469 0.0035 BFGS: 680 17:02:18 -40.853469 0.0035 BFGS: 681 17:02:18 -40.853469 0.0035 BFGS: 682 17:02:18 -40.853469 0.0035 BFGS: 683 17:02:18 -40.853469 0.0035 BFGS: 684 17:02:18 -40.853469 0.0035 BFGS: 685 17:02:18 -40.853469 0.0035 BFGS: 686 17:02:18 -40.853469 0.0035 BFGS: 687 17:02:18 -40.853469 0.0035 BFGS: 688 17:02:18 -40.853469 0.0035 BFGS: 689 17:02:18 -40.853469 0.0035 BFGS: 690 17:02:19 -40.853469 0.0035 BFGS: 691 17:02:19 -40.853469 0.0035 BFGS: 692 17:02:19 -40.853469 0.0035 BFGS: 693 17:02:19 -40.853469 0.0034 BFGS: 694 17:02:19 -40.853469 0.0034 BFGS: 695 17:02:19 -40.853469 0.0033 BFGS: 696 17:02:19 -40.853469 0.0039 BFGS: 697 17:02:19 -40.853470 0.0054 BFGS: 698 17:02:19 -40.853472 0.0075 BFGS: 699 17:02:19 -40.853478 0.0098 BFGS: 700 17:02:19 -40.853493 0.0087 BFGS: 701 17:02:19 -40.853520 0.0134 BFGS: 702 17:02:19 -40.853540 0.0084 BFGS: 703 17:02:19 -40.853584 0.0113 BFGS: 704 17:02:19 -40.853667 0.0067 BFGS: 705 17:02:19 -40.853728 0.0123 BFGS: 706 17:02:19 -40.853822 0.0142 BFGS: 707 17:02:19 -40.853942 0.0109 BFGS: 708 17:02:19 -40.854056 0.0169 BFGS: 709 17:02:20 -40.854191 0.0069 BFGS: 710 17:02:20 -40.854295 0.0221 BFGS: 711 17:02:20 -40.854427 0.0276 BFGS: 712 17:02:20 -40.854516 0.0357 BFGS: 713 17:02:20 -40.854655 0.0314 BFGS: 714 17:02:20 -40.854767 0.0302 BFGS: 715 17:02:20 -40.854894 0.0267 BFGS: 716 17:02:20 -40.855016 0.0298 BFGS: 717 17:02:20 -40.855167 0.0237 BFGS: 718 17:02:20 -40.855269 0.0448 BFGS: 719 17:02:20 -40.855405 0.0592 BFGS: 720 17:02:20 -40.855631 0.0590 BFGS: 721 17:02:20 -40.855992 0.0456 BFGS: 722 17:02:20 -40.856241 0.0638 BFGS: 723 17:02:20 -40.856221 0.0886 BFGS: 724 17:02:20 -40.856368 0.1179 BFGS: 725 17:02:20 -40.856443 0.0627 BFGS: 726 17:02:20 -40.856572 0.0056 BFGS: 727 17:02:20 -40.856660 0.0320 BFGS: 728 17:02:20 -40.856702 0.0808 BFGS: 729 17:02:20 -40.856786 0.0347 BFGS: 730 17:02:20 -40.856846 0.0182 BFGS: 731 17:02:20 -40.856900 0.0361 BFGS: 732 17:02:20 -40.856921 0.0171 BFGS: 733 17:02:20 -40.856932 0.0174 BFGS: 734 17:02:20 -40.856938 0.0048 BFGS: 735 17:02:20 -40.856941 0.0087 BFGS: 736 17:02:20 -40.856944 0.0081 BFGS: 737 17:02:20 -40.856952 0.0080 BFGS: 738 17:02:20 -40.856963 0.0096 BFGS: 739 17:02:20 -40.856986 0.0122 BFGS: 740 17:02:20 -40.857023 0.0203 BFGS: 741 17:02:20 -40.857075 0.0259 BFGS: 742 17:02:21 -40.857116 0.0250 BFGS: 743 17:02:21 -40.857153 0.0190 BFGS: 744 17:02:21 -40.857181 0.0315 BFGS: 745 17:02:21 -40.857214 0.0143 BFGS: 746 17:02:21 -40.857237 0.0278 BFGS: 747 17:02:21 -40.857270 0.0181 BFGS: 748 17:02:21 -40.857298 0.0159 BFGS: 749 17:02:21 -40.857317 0.0138 BFGS: 750 17:02:21 -40.856922 0.1461 BFGS: 751 17:02:21 -40.857321 0.0083 BFGS: 752 17:02:21 -40.857323 0.0051 BFGS: 753 17:02:21 -40.857328 0.0025 BFGS: 754 17:02:21 -40.857333 0.0038 BFGS: 755 17:02:21 -40.857336 0.0123 BFGS: 756 17:02:21 -40.857339 0.0056 BFGS: 757 17:02:21 -40.857340 0.0039 BFGS: 758 17:02:21 -40.857341 0.0008 BFGS: 759 17:02:21 -40.857341 0.0014 BFGS: 760 17:02:21 -40.857342 0.0013 BFGS: 761 17:02:21 -40.857342 0.0004 BFGS: 762 17:02:21 -40.857342 0.0001 BFGS: 763 17:02:21 -40.857342 0.0000 BFGS: 764 17:02:21 -40.857342 0.0000 BFGS: 765 17:02:21 -40.857342 0.0001 BFGS: 766 17:02:21 -40.857342 0.0001 BFGS: 767 17:02:21 -40.857342 0.0000 BFGS: 768 17:02:21 -40.857342 0.0000 BFGS: 769 17:02:22 -40.857342 0.0000 BFGS: 770 17:02:22 -40.857342 0.0000 BFGS: 771 17:02:22 -40.857342 0.0000 BFGS: 772 17:02:22 -40.857342 0.0000 BFGS: 773 17:02:22 -40.857342 0.0000 Minimization converged after 773 steps. Maximum force component: 2.5102292974840786e-09 eV/Angstrom Maximum stress component: 3.631020025934982e-11 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'] basis = [[0.65248352 0.54142066 0.78303905] [0.84751648 0.45857934 0.28303905] [0.34751648 0.04142066 0.71696095] [0.15248352 0.95857934 0.21696095] [0.34751648 0.45857934 0.21696095] [0.15248352 0.54142066 0.71696095] [0.65248352 0.95857934 0.28303905] [0.84751648 0.04142066 0.78303905] [0.68010057 0.63303617 0.88443074] [0.81989943 0.36696383 0.38443074] [0.31989943 0.13303617 0.61556926] [0.18010057 0.86696383 0.11556926] [0.31989943 0.36696383 0.11556926] [0.18010057 0.63303617 0.61556926] [0.68010057 0.86696383 0.38443074] [0.81989943 0.13303617 0.88443074] [0.57429934 0.72324374 0.89689935] [0.92570066 0.27675626 0.39689935] [0.42570066 0.22324374 0.60310065] [0.07429934 0.77675626 0.10310065] [0.42570066 0.27675626 0.10310065] [0.07429934 0.72324374 0.60310065] [0.57429934 0.77675626 0.39689935] [0.92570066 0.22324374 0.89689935]] cellpar = Cell([[8.835760398255323, 3.9239387054834846e-35, 0.0], [3.103791941065514e-35, 10.442334727207534, 0.0], [0.0, 0.0, 8.81403224518149]]) forces = [[-8.33908877e-10 -2.43543309e-09 -2.38898288e-09] [ 8.33908877e-10 2.43543309e-09 -2.38898288e-09] [ 8.33908877e-10 -2.43543309e-09 2.38898288e-09] [-8.33908877e-10 2.43543309e-09 2.38898288e-09] [ 8.33908877e-10 2.43543309e-09 2.38898288e-09] [-8.33908877e-10 -2.43543309e-09 2.38898288e-09] [-8.33908877e-10 2.43543309e-09 -2.38898288e-09] [ 8.33908877e-10 -2.43543309e-09 -2.38898288e-09] [ 2.51022930e-09 1.10278580e-09 2.43961955e-09] [-2.51022930e-09 -1.10278580e-09 2.43961955e-09] [-2.51022930e-09 1.10278580e-09 -2.43961955e-09] [ 2.51022930e-09 -1.10278580e-09 -2.43961955e-09] [-2.51022930e-09 -1.10278580e-09 -2.43961955e-09] [ 2.51022930e-09 1.10278580e-09 -2.43961955e-09] [ 2.51022930e-09 -1.10278580e-09 2.43961955e-09] [-2.51022930e-09 1.10278580e-09 2.43961955e-09] [-1.67994021e-09 1.30664491e-09 -5.72296272e-11] [ 1.67994021e-09 -1.30664491e-09 -5.72296272e-11] [ 1.67994021e-09 1.30664491e-09 5.72296272e-11] [-1.67994021e-09 -1.30664491e-09 5.72296272e-11] [ 1.67994021e-09 -1.30664491e-09 5.72296272e-11] [-1.67994021e-09 1.30664491e-09 5.72296272e-11] [-1.67994021e-09 -1.30664491e-09 -5.72296272e-11] [ 1.67994021e-09 1.30664491e-09 -5.72296272e-11]] stress = [-1.62956094e-11 -3.63102003e-11 -2.18506049e-11 0.00000000e+00 0.00000000e+00 2.73595450e-31] energy per atom = -1.593746658932614 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0