element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR72_148_8f_4f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.794229', '1.434787', '0.85893138', '0.22979394', '0.11991875', '0.75467824', '0.29022042', '0.40040932', '0.73596048', '0.94768126', '0.89719171', '0.75960952', '0.041023857', '0.33359589', '0.84471815', '0.51843482', '0.43865797', '0.70571111', '0.44872596', '0.061254388', '0.98092357', '0.34918425', '0.28372019', '0.61326156', '0.24118526', '0.21965969', '0.99737508', '0.23783748', '0.17967101', '0.67143124', '0.18054872', '0.35784479', '0.88150258', '0.36337612', '0.41793163', '0.71060037', '0.28965427', '0.090649953'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.45605002 0.28296261 0.40288136] [0.27290891 0.08136001 0.48176933] [0.87568266 0.96308611 0.86027782] [0.3815331 0.04448053 0.37807642] [0.2441145 0.16194568 0.60060365] [0.30048062 0.3439761 0.40523049] [0.4429809 0.25422248 0.53794267] [0.25522606 0.13837581 0.3580355 ] [0.52574722 0.29195685 0.47162786] [0.26815632 0.04543013 0.40327492] [0.32723247 0.13633848 0.55427011] [0.34696551 0.27298491 0.36363486]] spacegroup = 148 cell = [[13.7942, 0, 0], [-6.8971, 11.946127624883, 0], [0, 0, 19.7918]] ========================================= Step Time Energy fmax BFGS: 0 12:44:23 -1931.630587 2.5468 BFGS: 1 12:44:23 -1936.108423 1.1658 BFGS: 2 12:44:23 -1937.576245 0.5936 BFGS: 3 12:44:23 -1937.810242 0.4778 BFGS: 4 12:44:23 -1938.058500 0.3743 BFGS: 5 12:44:24 -1938.167133 0.3562 BFGS: 6 12:44:24 -1938.304028 0.3620 BFGS: 7 12:44:24 -1938.375164 0.3725 BFGS: 8 12:44:24 -1938.476858 0.3922 BFGS: 9 12:44:24 -1938.575659 0.4141 BFGS: 10 12:44:24 -1938.663293 0.4330 BFGS: 11 12:44:24 -1938.737581 0.4473 BFGS: 12 12:44:24 -1938.799425 0.4569 BFGS: 13 12:44:24 -1938.855565 0.4628 BFGS: 14 12:44:24 -1938.909587 0.4661 BFGS: 15 12:44:24 -1938.961653 0.4678 BFGS: 16 12:44:25 -1939.011553 0.4682 BFGS: 17 12:44:25 -1939.059490 0.4676 BFGS: 18 12:44:25 -1939.105889 0.4661 BFGS: 19 12:44:25 -1939.151191 0.4641 BFGS: 20 12:44:25 -1939.195737 0.4617 BFGS: 21 12:44:26 -1939.239799 0.4588 BFGS: 22 12:44:26 -1939.283607 0.4556 BFGS: 23 12:44:26 -1939.327272 0.4522 BFGS: 24 12:44:26 -1939.370869 0.4486 BFGS: 25 12:44:26 -1939.414427 0.4449 BFGS: 26 12:44:26 -1939.457974 0.4411 BFGS: 27 12:44:26 -1939.501551 0.4371 BFGS: 28 12:44:27 -1939.545177 0.4331 BFGS: 29 12:44:27 -1939.588860 0.4290 BFGS: 30 12:44:27 -1939.632614 0.4248 BFGS: 31 12:44:27 -1939.676444 0.4205 BFGS: 32 12:44:28 -1939.720346 0.4162 BFGS: 33 12:44:28 -1939.764283 0.4119 BFGS: 34 12:44:28 -1939.808241 0.4077 BFGS: 35 12:44:28 -1939.852232 0.4033 BFGS: 36 12:44:29 -1939.896255 0.3990 BFGS: 37 12:44:29 -1939.940291 0.3946 BFGS: 38 12:44:29 -1939.984341 0.3902 BFGS: 39 12:44:30 -1940.028411 0.3858 BFGS: 40 12:44:30 -1940.072505 0.3813 BFGS: 41 12:44:30 -1940.116602 0.3767 BFGS: 42 12:44:30 -1940.160688 0.3721 BFGS: 43 12:44:31 -1940.204754 0.3675 BFGS: 44 12:44:31 -1940.248789 0.3629 BFGS: 45 12:44:31 -1940.292768 0.3582 BFGS: 46 12:44:31 -1940.336695 0.3536 BFGS: 47 12:44:32 -1940.380570 0.3489 BFGS: 48 12:44:32 -1940.424370 0.3443 BFGS: 49 12:44:32 -1940.468061 0.3396 BFGS: 50 12:44:32 -1940.511651 0.3349 BFGS: 51 12:44:33 -1940.555120 0.3302 BFGS: 52 12:44:33 -1940.598467 0.3255 BFGS: 53 12:44:33 -1940.641669 0.3207 BFGS: 54 12:44:33 -1940.684768 0.3157 BFGS: 55 12:44:33 -1940.727763 0.3108 BFGS: 56 12:44:33 -1940.770606 0.3058 BFGS: 57 12:44:34 -1940.813276 0.3019 BFGS: 58 12:44:34 -1940.855756 0.3002 BFGS: 59 12:44:34 -1940.898036 0.2985 BFGS: 60 12:44:34 -1940.940096 0.2968 BFGS: 61 12:44:34 -1940.981947 0.2951 BFGS: 62 12:44:34 -1941.023579 0.2933 BFGS: 63 12:44:35 -1941.064958 0.2916 BFGS: 64 12:44:35 -1941.106083 0.2898 BFGS: 65 12:44:35 -1941.146955 0.2881 BFGS: 66 12:44:35 -1941.187569 0.2864 BFGS: 67 12:44:35 -1941.227883 0.2846 BFGS: 68 12:44:36 -1941.267877 0.2829 BFGS: 69 12:44:36 -1941.307526 0.2812 BFGS: 70 12:44:36 -1941.346826 0.2795 BFGS: 71 12:44:36 -1941.385752 0.2778 BFGS: 72 12:44:37 -1941.424247 0.2761 BFGS: 73 12:44:37 -1941.462334 0.2745 BFGS: 74 12:44:37 -1941.499999 0.2728 BFGS: 75 12:44:37 -1941.537228 0.2711 BFGS: 76 12:44:37 -1941.574007 0.2695 BFGS: 77 12:44:37 -1941.610287 0.2679 BFGS: 78 12:44:38 -1941.646066 0.2664 BFGS: 79 12:44:38 -1941.681343 0.2648 BFGS: 80 12:44:38 -1941.716125 0.2634 BFGS: 81 12:44:38 -1941.750404 0.2618 BFGS: 82 12:44:38 -1941.784193 0.2601 BFGS: 83 12:44:38 -1941.817480 0.2585 BFGS: 84 12:44:38 -1941.850258 0.2568 BFGS: 85 12:44:39 -1941.882511 0.2551 BFGS: 86 12:44:39 -1941.914229 0.2535 BFGS: 87 12:44:39 -1941.945407 0.2518 BFGS: 88 12:44:39 -1941.976032 0.2502 BFGS: 89 12:44:39 -1942.006083 0.2486 BFGS: 90 12:44:39 -1942.035565 0.2471 BFGS: 91 12:44:39 -1942.064481 0.2456 BFGS: 92 12:44:39 -1942.092825 0.2440 BFGS: 93 12:44:40 -1942.120588 0.2425 BFGS: 94 12:44:40 -1942.147763 0.2410 BFGS: 95 12:44:40 -1942.174334 0.2395 BFGS: 96 12:44:40 -1942.200286 0.2380 BFGS: 97 12:44:40 -1942.225617 0.2365 BFGS: 98 12:44:40 -1942.250330 0.2351 BFGS: 99 12:44:41 -1942.274396 0.2336 BFGS: 100 12:44:41 -1942.297785 0.2321 BFGS: 101 12:44:41 -1942.320476 0.2307 BFGS: 102 12:44:41 -1942.342446 0.2292 BFGS: 103 12:44:41 -1942.363690 0.2277 BFGS: 104 12:44:41 -1942.384217 0.2263 BFGS: 105 12:44:42 -1942.404026 0.2248 BFGS: 106 12:44:42 -1942.423116 0.2234 BFGS: 107 12:44:42 -1942.441487 0.2221 BFGS: 108 12:44:42 -1942.459140 0.2206 BFGS: 109 12:44:42 -1942.476074 0.2192 BFGS: 110 12:44:42 -1942.492285 0.2177 BFGS: 111 12:44:43 -1942.507767 0.2163 BFGS: 112 12:44:43 -1942.522516 0.2147 BFGS: 113 12:44:43 -1942.536542 0.2132 BFGS: 114 12:44:43 -1942.549840 0.2117 BFGS: 115 12:44:43 -1942.562413 0.2103 BFGS: 116 12:44:44 -1942.574253 0.2088 BFGS: 117 12:44:44 -1942.585368 0.2074 BFGS: 118 12:44:44 -1942.595760 0.2061 BFGS: 119 12:44:44 -1942.605433 0.2047 BFGS: 120 12:44:44 -1942.614395 0.2033 BFGS: 121 12:44:45 -1942.622655 0.2020 BFGS: 122 12:44:45 -1942.630222 0.2006 BFGS: 123 12:44:45 -1942.637109 0.1993 BFGS: 124 12:44:45 -1942.643331 0.1979 BFGS: 125 12:44:45 -1942.648908 0.1966 BFGS: 126 12:44:45 -1942.653862 0.1953 BFGS: 127 12:44:46 -1942.658226 0.1940 BFGS: 128 12:44:46 -1942.662046 0.1929 BFGS: 129 12:44:46 -1942.665372 0.1918 BFGS: 130 12:44:46 -1942.668271 0.1907 BFGS: 131 12:44:46 -1942.670829 0.1895 BFGS: 132 12:44:47 -1942.673168 0.1884 BFGS: 133 12:44:47 -1942.675452 0.1873 BFGS: 134 12:44:47 -1942.677862 0.1863 BFGS: 135 12:44:47 -1942.680586 0.1854 BFGS: 136 12:44:47 -1942.683787 0.1846 BFGS: 137 12:44:47 -1942.687592 0.1839 BFGS: 138 12:44:47 -1942.692075 0.1832 BFGS: 139 12:44:48 -1942.697282 0.1825 BFGS: 140 12:44:48 -1942.703219 0.1820 BFGS: 141 12:44:48 -1942.709870 0.1815 BFGS: 142 12:44:48 -1942.717205 0.1810 BFGS: 143 12:44:48 -1942.725195 0.1805 BFGS: 144 12:44:48 -1942.733813 0.1800 BFGS: 145 12:44:49 -1942.742988 0.1796 BFGS: 146 12:44:49 -1942.752649 0.1792 BFGS: 147 12:44:49 -1942.762720 0.1788 BFGS: 148 12:44:49 -1942.773126 0.1784 BFGS: 149 12:44:49 -1942.783789 0.1780 BFGS: 150 12:44:50 -1942.794632 0.1776 BFGS: 151 12:44:50 -1942.805584 0.1771 BFGS: 152 12:44:50 -1942.816583 0.1767 BFGS: 153 12:44:50 -1942.827575 0.1761 BFGS: 154 12:44:50 -1942.838512 0.1756 BFGS: 155 12:44:50 -1942.849350 0.1750 BFGS: 156 12:44:50 -1942.860047 0.1744 BFGS: 157 12:44:51 -1942.870582 0.1737 BFGS: 158 12:44:51 -1942.880950 0.1729 BFGS: 159 12:44:51 -1942.891138 0.1722 BFGS: 160 12:44:51 -1942.901137 0.1713 BFGS: 161 12:44:51 -1942.910945 0.1704 BFGS: 162 12:44:51 -1942.920559 0.1695 BFGS: 163 12:44:52 -1942.930002 0.1684 BFGS: 164 12:44:52 -1942.939287 0.1674 BFGS: 165 12:44:52 -1942.948413 0.1662 BFGS: 166 12:44:52 -1942.957387 0.1651 BFGS: 167 12:44:52 -1942.966212 0.1639 BFGS: 168 12:44:52 -1942.974892 0.1625 BFGS: 169 12:44:53 -1942.983460 0.1611 BFGS: 170 12:44:53 -1942.991917 0.1597 BFGS: 171 12:44:53 -1943.000262 0.1583 BFGS: 172 12:44:53 -1943.008501 0.1568 BFGS: 173 12:44:53 -1943.016647 0.1553 BFGS: 174 12:44:53 -1943.024699 0.1538 BFGS: 175 12:44:54 -1943.032657 0.1523 BFGS: 176 12:44:54 -1943.040524 0.1508 BFGS: 177 12:44:54 -1943.048305 0.1493 BFGS: 178 12:44:54 -1943.055995 0.1478 BFGS: 179 12:44:54 -1943.063585 0.1464 BFGS: 180 12:44:54 -1943.071083 0.1450 BFGS: 181 12:44:55 -1943.078498 0.1435 BFGS: 182 12:44:55 -1943.085838 0.1421 BFGS: 183 12:44:55 -1943.093108 0.1406 BFGS: 184 12:44:55 -1943.100316 0.1392 BFGS: 185 12:44:55 -1943.107467 0.1378 BFGS: 186 12:44:55 -1943.114566 0.1364 BFGS: 187 12:44:55 -1943.121618 0.1350 BFGS: 188 12:44:56 -1943.128627 0.1336 BFGS: 189 12:44:56 -1943.135598 0.1322 BFGS: 190 12:44:56 -1943.142530 0.1308 BFGS: 191 12:44:56 -1943.149428 0.1295 BFGS: 192 12:44:56 -1943.156297 0.1281 BFGS: 193 12:44:56 -1943.163142 0.1267 BFGS: 194 12:44:57 -1943.169967 0.1254 BFGS: 195 12:44:57 -1943.176774 0.1240 BFGS: 196 12:44:57 -1943.183576 0.1226 BFGS: 197 12:44:57 -1943.190369 0.1212 BFGS: 198 12:44:57 -1943.197153 0.1198 BFGS: 199 12:44:57 -1943.203930 0.1185 BFGS: 200 12:44:58 -1943.210700 0.1171 BFGS: 201 12:44:58 -1943.217468 0.1158 BFGS: 202 12:44:58 -1943.224233 0.1144 BFGS: 203 12:44:58 -1943.230996 0.1130 BFGS: 204 12:44:58 -1943.237786 0.1116 BFGS: 205 12:44:58 -1943.244581 0.1103 BFGS: 206 12:44:59 -1943.251379 0.1090 BFGS: 207 12:44:59 -1943.258179 0.1077 BFGS: 208 12:44:59 -1943.264982 0.1065 BFGS: 209 12:44:59 -1943.271788 0.1052 BFGS: 210 12:44:59 -1943.278589 0.1040 BFGS: 211 12:44:59 -1943.285389 0.1028 BFGS: 212 12:45:00 -1943.292190 0.1016 BFGS: 213 12:45:00 -1943.298993 0.1004 BFGS: 214 12:45:00 -1943.305798 0.0992 BFGS: 215 12:45:00 -1943.312606 0.0981 BFGS: 216 12:45:00 -1943.319417 0.0968 BFGS: 217 12:45:00 -1943.326246 0.0954 BFGS: 218 12:45:01 -1943.333158 0.0941 BFGS: 219 12:45:01 -1943.340138 0.0927 BFGS: 220 12:45:01 -1943.347171 0.0914 BFGS: 221 12:45:01 -1943.354244 0.0901 BFGS: 222 12:45:01 -1943.361354 0.0888 BFGS: 223 12:45:01 -1943.368492 0.0876 BFGS: 224 12:45:02 -1943.375653 0.0864 BFGS: 225 12:45:02 -1943.382829 0.0853 BFGS: 226 12:45:02 -1943.390004 0.0842 BFGS: 227 12:45:02 -1943.397181 0.0831 BFGS: 228 12:45:02 -1943.404362 0.0821 BFGS: 229 12:45:02 -1943.411546 0.0810 BFGS: 230 12:45:02 -1943.418734 0.0800 BFGS: 231 12:45:03 -1943.425929 0.0789 BFGS: 232 12:45:03 -1943.433137 0.0779 BFGS: 233 12:45:03 -1943.440362 0.0769 BFGS: 234 12:45:03 -1943.447597 0.0759 BFGS: 235 12:45:03 -1943.454830 0.0750 BFGS: 236 12:45:04 -1943.462063 0.0741 BFGS: 237 12:45:04 -1943.469291 0.0732 BFGS: 238 12:45:04 -1943.476517 0.0722 BFGS: 239 12:45:04 -1943.483742 0.0714 BFGS: 240 12:45:04 -1943.490969 0.0705 BFGS: 241 12:45:04 -1943.498198 0.0702 BFGS: 242 12:45:05 -1943.505431 0.0708 BFGS: 243 12:45:05 -1943.512668 0.0714 BFGS: 244 12:45:05 -1943.519910 0.0720 BFGS: 245 12:45:05 -1943.527158 0.0726 BFGS: 246 12:45:05 -1943.534413 0.0732 BFGS: 247 12:45:05 -1943.541673 0.0737 BFGS: 248 12:45:06 -1943.548940 0.0743 BFGS: 249 12:45:06 -1943.556215 0.0748 BFGS: 250 12:45:06 -1943.563502 0.0753 BFGS: 251 12:45:06 -1943.570801 0.0758 BFGS: 252 12:45:06 -1943.578111 0.0763 BFGS: 253 12:45:06 -1943.585430 0.0768 BFGS: 254 12:45:06 -1943.592758 0.0773 BFGS: 255 12:45:07 -1943.600091 0.0777 BFGS: 256 12:45:07 -1943.607429 0.0782 BFGS: 257 12:45:07 -1943.614766 0.0787 BFGS: 258 12:45:07 -1943.622095 0.0791 BFGS: 259 12:45:07 -1943.629435 0.0795 BFGS: 260 12:45:07 -1943.636787 0.0800 BFGS: 261 12:45:08 -1943.644152 0.0804 BFGS: 262 12:45:08 -1943.651527 0.0808 BFGS: 263 12:45:08 -1943.658913 0.0812 BFGS: 264 12:45:08 -1943.666309 0.0816 BFGS: 265 12:45:08 -1943.673721 0.0820 BFGS: 266 12:45:08 -1943.681148 0.0824 BFGS: 267 12:45:08 -1943.688587 0.0827 BFGS: 268 12:45:08 -1943.696030 0.0831 BFGS: 269 12:45:08 -1943.703476 0.0835 BFGS: 270 12:45:08 -1943.710925 0.0838 BFGS: 271 12:45:08 -1943.718377 0.0842 BFGS: 272 12:45:09 -1943.725839 0.0845 BFGS: 273 12:45:09 -1943.733309 0.0848 BFGS: 274 12:45:09 -1943.740788 0.0851 BFGS: 275 12:45:09 -1943.748263 0.0854 BFGS: 276 12:45:09 -1943.755730 0.0858 BFGS: 277 12:45:09 -1943.763197 0.0861 BFGS: 278 12:45:09 -1943.770663 0.0863 BFGS: 279 12:45:09 -1943.778126 0.0866 BFGS: 280 12:45:09 -1943.785606 0.0868 BFGS: 281 12:45:09 -1943.793104 0.0871 BFGS: 282 12:45:09 -1943.800617 0.0873 BFGS: 283 12:45:09 -1943.808145 0.0876 BFGS: 284 12:45:10 -1943.815686 0.0878 BFGS: 285 12:45:10 -1943.823240 0.0880 BFGS: 286 12:45:10 -1943.830805 0.0883 BFGS: 287 12:45:10 -1943.838381 0.0885 BFGS: 288 12:45:10 -1943.845972 0.0887 BFGS: 289 12:45:10 -1943.853577 0.0889 BFGS: 290 12:45:10 -1943.861195 0.0891 BFGS: 291 12:45:10 -1943.868823 0.0893 BFGS: 292 12:45:10 -1943.876461 0.0895 BFGS: 293 12:45:10 -1943.884107 0.0897 BFGS: 294 12:45:10 -1943.891792 0.0899 BFGS: 295 12:45:11 -1943.899512 0.0901 BFGS: 296 12:45:11 -1943.907257 0.0903 BFGS: 297 12:45:11 -1943.915003 0.0904 BFGS: 298 12:45:11 -1943.922752 0.0906 BFGS: 299 12:45:11 -1943.930511 0.0908 BFGS: 300 12:45:11 -1943.938272 0.0909 BFGS: 301 12:45:11 -1943.946022 0.0911 BFGS: 302 12:45:11 -1943.953773 0.0913 BFGS: 303 12:45:11 -1943.961538 0.0917 BFGS: 304 12:45:11 -1943.969313 0.0920 BFGS: 305 12:45:11 -1943.977097 0.0923 BFGS: 306 12:45:11 -1943.984886 0.0926 BFGS: 307 12:45:12 -1943.992680 0.0928 BFGS: 308 12:45:12 -1944.000479 0.0931 BFGS: 309 12:45:12 -1944.008280 0.0934 BFGS: 310 12:45:12 -1944.016084 0.0936 BFGS: 311 12:45:12 -1944.023890 0.0939 BFGS: 312 12:45:12 -1944.031696 0.0941 BFGS: 313 12:45:12 -1944.039502 0.0944 BFGS: 314 12:45:12 -1944.047306 0.0946 BFGS: 315 12:45:12 -1944.055108 0.0948 BFGS: 316 12:45:12 -1944.062910 0.0950 BFGS: 317 12:45:12 -1944.070710 0.0952 BFGS: 318 12:45:13 -1944.078510 0.0955 BFGS: 319 12:45:13 -1944.086310 0.0957 BFGS: 320 12:45:13 -1944.094111 0.0958 BFGS: 321 12:45:13 -1944.101912 0.0960 BFGS: 322 12:45:13 -1944.109704 0.0962 BFGS: 323 12:45:13 -1944.117478 0.0964 BFGS: 324 12:45:13 -1944.125242 0.0966 BFGS: 325 12:45:13 -1944.132995 0.0967 BFGS: 326 12:45:13 -1944.140740 0.0969 BFGS: 327 12:45:13 -1944.148478 0.0970 BFGS: 328 12:45:13 -1944.156215 0.0972 BFGS: 329 12:45:13 -1944.163956 0.0973 BFGS: 330 12:45:14 -1944.171699 0.0974 BFGS: 331 12:45:14 -1944.179443 0.0975 BFGS: 332 12:45:14 -1944.187188 0.0977 BFGS: 333 12:45:14 -1944.194932 0.0978 BFGS: 334 12:45:14 -1944.202675 0.0979 BFGS: 335 12:45:14 -1944.210417 0.0980 BFGS: 336 12:45:14 -1944.218144 0.0981 BFGS: 337 12:45:14 -1944.225848 0.0982 BFGS: 338 12:45:14 -1944.233532 0.0982 BFGS: 339 12:45:14 -1944.241201 0.0983 BFGS: 340 12:45:14 -1944.248855 0.0984 BFGS: 341 12:45:15 -1944.256497 0.0984 BFGS: 342 12:45:15 -1944.264128 0.0985 BFGS: 343 12:45:15 -1944.271749 0.0985 BFGS: 344 12:45:15 -1944.279354 0.0986 BFGS: 345 12:45:15 -1944.286947 0.0986 BFGS: 346 12:45:15 -1944.294527 0.0987 BFGS: 347 12:45:15 -1944.302092 0.0987 BFGS: 348 12:45:15 -1944.309663 0.0988 BFGS: 349 12:45:15 -1944.317267 0.0988 BFGS: 350 12:45:15 -1944.324892 0.0988 BFGS: 351 12:45:15 -1944.332532 0.0988 BFGS: 352 12:45:16 -1944.340181 0.0988 BFGS: 353 12:45:16 -1944.347834 0.0987 BFGS: 354 12:45:16 -1944.355488 0.0987 BFGS: 355 12:45:16 -1944.363139 0.0986 BFGS: 356 12:45:16 -1944.370787 0.0986 BFGS: 357 12:45:16 -1944.378431 0.0985 BFGS: 358 12:45:16 -1944.386069 0.0985 BFGS: 359 12:45:16 -1944.393699 0.0984 BFGS: 360 12:45:16 -1944.401322 0.0983 BFGS: 361 12:45:17 -1944.408936 0.0983 BFGS: 362 12:45:17 -1944.416541 0.0982 BFGS: 363 12:45:17 -1944.424136 0.0981 BFGS: 364 12:45:17 -1944.431720 0.0980 BFGS: 365 12:45:17 -1944.439293 0.0979 BFGS: 366 12:45:17 -1944.446855 0.0979 BFGS: 367 12:45:17 -1944.454397 0.0978 BFGS: 368 12:45:17 -1944.461914 0.0977 BFGS: 369 12:45:17 -1944.469410 0.0976 BFGS: 370 12:45:17 -1944.476886 0.0975 BFGS: 371 12:45:18 -1944.484345 0.0974 BFGS: 372 12:45:18 -1944.491788 0.0973 BFGS: 373 12:45:18 -1944.499223 0.0971 BFGS: 374 12:45:18 -1944.506649 0.0970 BFGS: 375 12:45:18 -1944.514070 0.0969 BFGS: 376 12:45:18 -1944.521494 0.0967 BFGS: 377 12:45:18 -1944.528917 0.0965 BFGS: 378 12:45:18 -1944.536339 0.0964 BFGS: 379 12:45:18 -1944.543757 0.0962 BFGS: 380 12:45:18 -1944.551169 0.0960 BFGS: 381 12:45:19 -1944.558573 0.0959 BFGS: 382 12:45:19 -1944.565970 0.0957 BFGS: 383 12:45:19 -1944.573358 0.0955 BFGS: 384 12:45:19 -1944.580736 0.0953 BFGS: 385 12:45:19 -1944.588102 0.0951 BFGS: 386 12:45:19 -1944.595455 0.0949 BFGS: 387 12:45:19 -1944.602796 0.0947 BFGS: 388 12:45:19 -1944.610124 0.0945 BFGS: 389 12:45:19 -1944.617440 0.0943 BFGS: 390 12:45:19 -1944.624743 0.0941 BFGS: 391 12:45:20 -1944.632029 0.0939 BFGS: 392 12:45:20 -1944.639291 0.0936 BFGS: 393 12:45:20 -1944.646524 0.0933 BFGS: 394 12:45:20 -1944.653739 0.0930 BFGS: 395 12:45:20 -1944.660942 0.0928 BFGS: 396 12:45:20 -1944.668129 0.0925 BFGS: 397 12:45:20 -1944.675301 0.0922 BFGS: 398 12:45:20 -1944.682456 0.0919 BFGS: 399 12:45:20 -1944.689593 0.0915 BFGS: 400 12:45:20 -1944.696712 0.0912 BFGS: 401 12:45:21 -1944.703812 0.0909 BFGS: 402 12:45:21 -1944.710893 0.0906 BFGS: 403 12:45:21 -1944.717963 0.0902 BFGS: 404 12:45:21 -1944.725005 0.0898 BFGS: 405 12:45:21 -1944.732020 0.0895 BFGS: 406 12:45:21 -1944.739012 0.0891 BFGS: 407 12:45:21 -1944.745980 0.0888 BFGS: 408 12:45:21 -1944.752929 0.0884 BFGS: 409 12:45:21 -1944.759859 0.0880 BFGS: 410 12:45:21 -1944.766768 0.0876 BFGS: 411 12:45:22 -1944.773656 0.0872 BFGS: 412 12:45:22 -1944.780521 0.0868 BFGS: 413 12:45:22 -1944.787363 0.0864 BFGS: 414 12:45:22 -1944.794182 0.0860 BFGS: 415 12:45:22 -1944.800977 0.0856 BFGS: 416 12:45:22 -1944.807748 0.0852 BFGS: 417 12:45:22 -1944.814494 0.0847 BFGS: 418 12:45:22 -1944.821214 0.0843 BFGS: 419 12:45:22 -1944.827908 0.0839 BFGS: 420 12:45:22 -1944.834575 0.0835 BFGS: 421 12:45:23 -1944.841207 0.0831 BFGS: 422 12:45:23 -1944.847794 0.0826 BFGS: 423 12:45:23 -1944.854338 0.0822 BFGS: 424 12:45:23 -1944.860844 0.0817 BFGS: 425 12:45:23 -1944.867300 0.0812 BFGS: 426 12:45:23 -1944.873716 0.0807 BFGS: 427 12:45:23 -1944.880098 0.0802 BFGS: 428 12:45:23 -1944.886454 0.0797 BFGS: 429 12:45:23 -1944.892785 0.0792 BFGS: 430 12:45:23 -1944.899090 0.0787 BFGS: 431 12:45:24 -1944.905369 0.0782 BFGS: 432 12:45:24 -1944.911624 0.0776 BFGS: 433 12:45:24 -1944.917855 0.0771 BFGS: 434 12:45:24 -1944.924061 0.0766 BFGS: 435 12:45:24 -1944.930240 0.0760 BFGS: 436 12:45:24 -1944.936394 0.0754 BFGS: 437 12:45:24 -1944.942520 0.0749 BFGS: 438 12:45:24 -1944.948618 0.0743 BFGS: 439 12:45:24 -1944.954684 0.0737 BFGS: 440 12:45:24 -1944.960720 0.0731 BFGS: 441 12:45:25 -1944.966720 0.0725 BFGS: 442 12:45:25 -1944.972675 0.0719 BFGS: 443 12:45:25 -1944.978587 0.0712 BFGS: 444 12:45:25 -1944.984453 0.0706 BFGS: 445 12:45:25 -1944.990276 0.0699 BFGS: 446 12:45:25 -1944.996059 0.0692 BFGS: 447 12:45:25 -1945.001802 0.0685 BFGS: 448 12:45:25 -1945.007506 0.0678 BFGS: 449 12:45:26 -1945.013163 0.0672 BFGS: 450 12:45:26 -1945.018785 0.0665 BFGS: 451 12:45:26 -1945.024370 0.0658 BFGS: 452 12:45:26 -1945.029918 0.0651 BFGS: 453 12:45:26 -1945.035429 0.0644 BFGS: 454 12:45:26 -1945.040897 0.0637 BFGS: 455 12:45:26 -1945.046345 0.0630 BFGS: 456 12:45:26 -1945.051765 0.0622 BFGS: 457 12:45:26 -1945.057154 0.0615 BFGS: 458 12:45:26 -1945.062510 0.0607 BFGS: 459 12:45:26 -1945.067812 0.0599 BFGS: 460 12:45:27 -1945.073058 0.0592 BFGS: 461 12:45:27 -1945.078251 0.0584 BFGS: 462 12:45:27 -1945.083388 0.0576 BFGS: 463 12:45:27 -1945.088472 0.0568 BFGS: 464 12:45:27 -1945.093533 0.0560 BFGS: 465 12:45:27 -1945.098554 0.0551 BFGS: 466 12:45:27 -1945.103526 0.0543 BFGS: 467 12:45:27 -1945.108444 0.0534 BFGS: 468 12:45:27 -1945.113310 0.0525 BFGS: 469 12:45:27 -1945.118129 0.0516 BFGS: 470 12:45:28 -1945.122895 0.0506 BFGS: 471 12:45:28 -1945.127605 0.0497 BFGS: 472 12:45:28 -1945.132245 0.0488 BFGS: 473 12:45:28 -1945.136824 0.0478 BFGS: 474 12:45:28 -1945.141340 0.0468 BFGS: 475 12:45:28 -1945.145793 0.0459 BFGS: 476 12:45:28 -1945.150183 0.0449 BFGS: 477 12:45:28 -1945.154510 0.0439 BFGS: 478 12:45:28 -1945.158771 0.0429 BFGS: 479 12:45:29 -1945.162966 0.0419 BFGS: 480 12:45:29 -1945.167098 0.0408 BFGS: 481 12:45:29 -1945.171160 0.0398 BFGS: 482 12:45:29 -1945.175152 0.0387 BFGS: 483 12:45:29 -1945.179072 0.0376 BFGS: 484 12:45:29 -1945.182917 0.0367 BFGS: 485 12:45:29 -1945.186688 0.0359 BFGS: 486 12:45:29 -1945.190384 0.0350 BFGS: 487 12:45:29 -1945.194000 0.0341 BFGS: 488 12:45:29 -1945.197537 0.0331 BFGS: 489 12:45:30 -1945.200979 0.0321 BFGS: 490 12:45:30 -1945.204326 0.0311 BFGS: 491 12:45:30 -1945.207577 0.0300 BFGS: 492 12:45:30 -1945.210734 0.0289 BFGS: 493 12:45:30 -1945.213794 0.0278 BFGS: 494 12:45:30 -1945.216749 0.0271 BFGS: 495 12:45:30 -1945.219578 0.0263 BFGS: 496 12:45:30 -1945.222286 0.0255 BFGS: 497 12:45:30 -1945.224853 0.0247 BFGS: 498 12:45:30 -1945.227292 0.0238 BFGS: 499 12:45:31 -1945.229604 0.0228 BFGS: 500 12:45:31 -1945.231791 0.0218 BFGS: 501 12:45:31 -1945.233856 0.0205 BFGS: 502 12:45:31 -1945.235812 0.0191 BFGS: 503 12:45:31 -1945.237687 0.0174 BFGS: 504 12:45:31 -1945.239585 0.0148 BFGS: 505 12:45:31 -1945.241013 0.0127 BFGS: 506 12:45:31 -1945.243079 0.0108 BFGS: 507 12:45:31 -1945.244455 0.0104 BFGS: 508 12:45:32 -1945.245672 0.0099 BFGS: 509 12:45:32 -1945.246795 0.0092 BFGS: 510 12:45:32 -1945.247834 0.0086 BFGS: 511 12:45:32 -1945.248794 0.0079 BFGS: 512 12:45:32 -1945.249673 0.0076 BFGS: 513 12:45:32 -1945.250472 0.0073 BFGS: 514 12:45:32 -1945.251193 0.0070 BFGS: 515 12:45:32 -1945.251838 0.0066 BFGS: 516 12:45:32 -1945.252408 0.0063 BFGS: 517 12:45:32 -1945.252899 0.0059 BFGS: 518 12:45:33 -1945.253311 0.0055 BFGS: 519 12:45:33 -1945.253645 0.0052 BFGS: 520 12:45:33 -1945.253903 0.0047 BFGS: 521 12:45:33 -1945.254085 0.0043 BFGS: 522 12:45:33 -1945.254194 0.0038 BFGS: 523 12:45:33 -1945.254229 0.0033 BFGS: 524 12:45:33 -1945.254251 0.0031 BFGS: 525 12:45:33 -1945.254419 0.0019 BFGS: 526 12:45:33 -1945.254475 0.0017 BFGS: 527 12:45:33 -1945.254494 0.0013 BFGS: 528 12:45:34 -1945.254497 0.0012 BFGS: 529 12:45:34 -1945.254500 0.0007 BFGS: 530 12:45:34 -1945.254502 0.0004 BFGS: 531 12:45:34 -1945.254503 0.0003 BFGS: 532 12:45:34 -1945.254503 0.0003 BFGS: 533 12:45:34 -1945.254503 0.0003 BFGS: 534 12:45:34 -1945.254504 0.0002 BFGS: 535 12:45:34 -1945.254504 0.0002 BFGS: 536 12:45:35 -1945.254504 0.0002 BFGS: 537 12:45:35 -1945.254504 0.0002 BFGS: 538 12:45:35 -1945.254504 0.0002 BFGS: 539 12:45:35 -1945.254504 0.0002 BFGS: 540 12:45:35 -1945.254504 0.0001 BFGS: 541 12:45:35 -1945.254504 0.0001 BFGS: 542 12:45:35 -1945.254504 0.0001 BFGS: 543 12:45:35 -1945.254504 0.0001 BFGS: 544 12:45:35 -1945.254504 0.0001 BFGS: 545 12:45:36 -1945.254504 0.0000 BFGS: 546 12:45:36 -1945.254504 0.0000 BFGS: 547 12:45:36 -1945.254504 0.0000 BFGS: 548 12:45:36 -1945.254504 0.0000 BFGS: 549 12:45:36 -1945.254504 0.0000 BFGS: 550 12:45:36 -1945.254504 0.0000 BFGS: 551 12:45:36 -1945.254504 0.0000 BFGS: 552 12:45:36 -1945.254504 0.0000 BFGS: 553 12:45:36 -1945.254504 0.0000 BFGS: 554 12:45:37 -1945.254504 0.0000 BFGS: 555 12:45:37 -1945.254504 0.0000 BFGS: 556 12:45:37 -1945.254504 0.0000 BFGS: 557 12:45:37 -1945.254504 0.0000 BFGS: 558 12:45:37 -1945.254504 0.0000 BFGS: 559 12:45:37 -1945.254504 0.0000 BFGS: 560 12:45:37 -1945.254504 0.0000 BFGS: 561 12:45:37 -1945.254504 0.0000 BFGS: 562 12:45:37 -1945.254504 0.0000 BFGS: 563 12:45:38 -1945.254504 0.0000 BFGS: 564 12:45:38 -1945.254504 0.0000 BFGS: 565 12:45:38 -1945.254504 0.0000 BFGS: 566 12:45:38 -1945.254504 0.0000 BFGS: 567 12:45:38 -1945.254504 0.0000 BFGS: 568 12:45:38 -1945.254504 0.0000 BFGS: 569 12:45:38 -1945.254504 0.0000 BFGS: 570 12:45:38 -1945.254504 0.0000 BFGS: 571 12:45:39 -1945.254504 0.0000 BFGS: 572 12:45:39 -1945.254504 0.0000 BFGS: 573 12:45:39 -1945.254504 0.0000 BFGS: 574 12:45:39 -1945.254504 0.0000 BFGS: 575 12:45:39 -1945.254504 0.0000 BFGS: 576 12:45:39 -1945.254504 0.0000 BFGS: 577 12:45:39 -1945.254504 0.0000 BFGS: 578 12:45:39 -1945.254504 0.0000 Minimization converged after 578 steps. Maximum force component: 8.89098917533506e-09 eV/Angstrom Maximum stress component: 2.7143411565681697e-10 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 = [[0.46331536 0.27603119 0.39057457] [0.72396881 0.18728417 0.39057457] [0.81271583 0.53668464 0.39057457] [0.12998203 0.60936453 0.7239079 ] [0.39063547 0.5206175 0.7239079 ] [0.4793825 0.87001797 0.7239079 ] [0.79664869 0.94269786 0.05724124] [0.05730214 0.85395083 0.05724124] [0.14604917 0.20335131 0.05724124] [0.53668464 0.72396881 0.60942543] [0.27603119 0.81271583 0.60942543] [0.18728417 0.46331536 0.60942543] [0.20335131 0.05730214 0.94275876] [0.94269786 0.14604917 0.94275876] [0.85395083 0.79664869 0.94275876] [0.87001797 0.39063547 0.2760921 ] [0.60936453 0.4793825 0.2760921 ] [0.5206175 0.12998203 0.2760921 ] [0.24003867 0.07993761 0.47984703] [0.92006239 0.16010106 0.47984703] [0.83989894 0.75996133 0.47984703] [0.90670533 0.41327094 0.81318036] [0.58672906 0.49343439 0.81318036] [0.50656561 0.09329467 0.81318036] [0.573372 0.74660427 0.1465137 ] [0.25339573 0.82676773 0.1465137 ] [0.17323227 0.426628 0.1465137 ] [0.75996133 0.92006239 0.52015297] [0.07993761 0.83989894 0.52015297] [0.16010106 0.24003867 0.52015297] [0.426628 0.25339573 0.8534863 ] [0.74660427 0.17323227 0.8534863 ] [0.82676773 0.573372 0.8534863 ] [0.09329467 0.58672906 0.18681964] [0.41327094 0.50656561 0.18681964] [0.49343439 0.90670533 0.18681964] [0.87760372 0.95662438 0.85505233] [0.04337562 0.92097934 0.85505233] [0.07902066 0.12239628 0.85505233] [0.54427039 0.28995771 0.18838566] [0.71004229 0.25431267 0.18838566] [0.74568733 0.45572961 0.18838566] [0.21093705 0.62329105 0.52171899] [0.37670895 0.58764601 0.52171899] [0.41235399 0.78906295 0.52171899] [0.12239628 0.04337562 0.14494767] [0.95662438 0.07902066 0.14494767] [0.92097934 0.87760372 0.14494767] [0.78906295 0.37670895 0.47828101] [0.62329105 0.41235399 0.47828101] [0.58764601 0.21093705 0.47828101] [0.45572961 0.71004229 0.81161434] [0.28995771 0.74568733 0.81161434] [0.25431267 0.54427039 0.81161434] [0.3663485 0.03936488 0.38958012] [0.96063512 0.32698362 0.38958012] [0.67301638 0.6336515 0.38958012] [0.03301516 0.37269821 0.72291345] [0.62730179 0.66031695 0.72291345] [0.33968305 0.96698484 0.72291345] [0.69968183 0.70603155 0.05624678] [0.29396845 0.99365028 0.05624678] [0.00634972 0.30031817 0.05624678] [0.6336515 0.96063512 0.61041988] [0.03936488 0.67301638 0.61041988] [0.32698362 0.3663485 0.61041988] [0.30031817 0.29396845 0.94375322] [0.70603155 0.00634972 0.94375322] [0.99365028 0.69968183 0.94375322] [0.96698484 0.62730179 0.27708655] [0.37269821 0.33968305 0.27708655] [0.66031695 0.03301516 0.27708655] [0.23679708 0.15008988 0.61497342] [0.84991012 0.0867072 0.61497342] [0.9132928 0.76320292 0.61497342] [0.90346374 0.48342321 0.94830676] [0.51657679 0.42004053 0.94830676] [0.57995947 0.09653626 0.94830676] [0.57013041 0.81675655 0.28164009] [0.18324345 0.75337387 0.28164009] [0.24662613 0.42986959 0.28164009] [0.76320292 0.84991012 0.38502658] [0.15008988 0.9132928 0.38502658] [0.0867072 0.23679708 0.38502658] [0.42986959 0.18324345 0.71835991] [0.81675655 0.24662613 0.71835991] [0.75337387 0.57013041 0.71835991] [0.09653626 0.51657679 0.05169324] [0.48342321 0.57995947 0.05169324] [0.42004053 0.90346374 0.05169324] [0.30560793 0.32564988 0.4123312 ] [0.67435012 0.97995805 0.4123312 ] [0.02004195 0.69439207 0.4123312 ] [0.9722746 0.65898322 0.74566454] [0.34101678 0.31329138 0.74566454] [0.68670862 0.0277254 0.74566454] [0.63894127 0.99231655 0.07899787] [0.00768345 0.64662472 0.07899787] [0.35337528 0.36105873 0.07899787] [0.69439207 0.67435012 0.5876688 ] [0.32564988 0.02004195 0.5876688 ] [0.97995805 0.30560793 0.5876688 ] [0.36105873 0.00768345 0.92100213] [0.99231655 0.35337528 0.92100213] [0.64662472 0.63894127 0.92100213] [0.0277254 0.34101678 0.25433546] [0.65898322 0.68670862 0.25433546] [0.31329138 0.9722746 0.25433546] [0.42775148 0.2339153 0.53667774] [0.7660847 0.19383618 0.53667774] [0.80616382 0.57224852 0.53667774] [0.09441815 0.56724864 0.87001107] [0.43275136 0.52716951 0.87001107] [0.47283049 0.90558185 0.87001107] [0.76108481 0.90058197 0.2033444 ] [0.09941803 0.86050284 0.2033444 ] [0.13949716 0.23891519 0.2033444 ] [0.57224852 0.7660847 0.46332226] [0.2339153 0.80616382 0.46332226] [0.19383618 0.42775148 0.46332226] [0.23891519 0.09941803 0.7966556 ] [0.90058197 0.13949716 0.7966556 ] [0.86050284 0.76108481 0.7966556 ] [0.90558185 0.43275136 0.12998893] [0.56724864 0.47283049 0.12998893] [0.52716951 0.09441815 0.12998893] [0.26087384 0.13822782 0.34126366] [0.86177218 0.12264601 0.34126366] [0.87735399 0.73912616 0.34126366] [0.9275405 0.47156116 0.67459699] [0.52843884 0.45597935 0.67459699] [0.54402065 0.0724595 0.67459699] [0.59420717 0.80489449 0.00793033] [0.19510551 0.78931268 0.00793033] [0.21068732 0.40579283 0.00793033] [0.73912616 0.86177218 0.65873634] [0.13822782 0.87735399 0.65873634] [0.12264601 0.26087384 0.65873634] [0.40579283 0.19510551 0.99206967] [0.80489449 0.21068732 0.99206967] [0.78931268 0.59420717 0.99206967] [0.0724595 0.52843884 0.32540301] [0.47156116 0.54402065 0.32540301] [0.45597935 0.9275405 0.32540301] [0.52300163 0.28275471 0.47129274] [0.71724529 0.24024692 0.47129274] [0.75975308 0.47699837 0.47129274] [0.1896683 0.61608804 0.80462607] [0.38391196 0.57358026 0.80462607] [0.42641974 0.8103317 0.80462607] [0.85633497 0.94942138 0.13795941] [0.05057862 0.90691359 0.13795941] [0.09308641 0.14366503 0.13795941] [0.47699837 0.71724529 0.52870726] [0.28275471 0.75975308 0.52870726] [0.24024692 0.52300163 0.52870726] [0.14366503 0.05057862 0.86204059] [0.94942138 0.09308641 0.86204059] [0.90691359 0.85633497 0.86204059] [0.8103317 0.38391196 0.19537393] [0.61608804 0.42641974 0.19537393] [0.57358026 0.1896683 0.19537393] 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0.44238783] [0.18887441 0.31025388 0.44238783] [0.35641279 0.21195386 0.77572116] [0.78804614 0.14445893 0.77572116] [0.85554107 0.64358721 0.77572116] [0.02307945 0.54528719 0.1090545 ] [0.45471281 0.47779226 0.1090545 ] [0.52220774 0.97692055 0.1090545 ] [0.35245822 0.26887495 0.35284599] [0.73112505 0.08358326 0.35284599] [0.91641674 0.64754178 0.35284599] [0.01912488 0.60220829 0.68617932] [0.39779171 0.4169166 0.68617932] [0.5830834 0.98087512 0.68617932] [0.68579155 0.93554162 0.01951266] [0.06445838 0.75024993 0.01951266] [0.24975007 0.31420845 0.01951266] [0.64754178 0.73112505 0.64715401] [0.26887495 0.91641674 0.64715401] [0.08358326 0.35245822 0.64715401] [0.31420845 0.06445838 0.98048734] [0.93554162 0.24975007 0.98048734] [0.75024993 0.68579155 0.98048734] [0.98087512 0.39779171 0.31382068] [0.60220829 0.5830834 0.31382068] [0.4169166 0.01912488 0.31382068]] cellpar = Cell([[13.697959955808077, 1.0846248149628403e-11, 5.397904965867956e-16], [-6.848979977913442, 11.862781301746312, 1.0560860684371377e-15], [3.4629006951044923e-15, 3.1799247777441352e-15, 17.601687070996846]]) forces = [[ 3.50277249e-09 -7.17244643e-09 -3.62869193e-09] [ 4.46013458e-09 6.61971317e-09 -3.62869193e-09] [-7.96290706e-09 5.52733261e-10 -3.62869193e-09] [ 3.50277249e-09 -7.17244643e-09 -3.62869193e-09] [ 4.46013458e-09 6.61971317e-09 -3.62869193e-09] [-7.96290706e-09 5.52733261e-10 -3.62869193e-09] [ 3.50277249e-09 -7.17244643e-09 -3.62869193e-09] [ 4.46013458e-09 6.61971317e-09 -3.62869193e-09] [-7.96290706e-09 5.52733261e-10 -3.62869193e-09] [-3.50277249e-09 7.17244643e-09 3.62869193e-09] [-4.46013458e-09 -6.61971317e-09 3.62869193e-09] [ 7.96290706e-09 -5.52733261e-10 3.62869193e-09] [-3.50277249e-09 7.17244643e-09 3.62869193e-09] [-4.46013458e-09 -6.61971317e-09 3.62869193e-09] [ 7.96290706e-09 -5.52733261e-10 3.62869193e-09] [-3.50277249e-09 7.17244643e-09 3.62869193e-09] [-4.46013458e-09 -6.61971317e-09 3.62869193e-09] [ 7.96290706e-09 -5.52733261e-10 3.62869193e-09] [ 4.07720715e-10 4.00389381e-09 3.05265485e-09] [-3.67133411e-09 -1.64885041e-09 3.05265485e-09] [ 3.26361340e-09 -2.35504340e-09 3.05265485e-09] [ 4.07720715e-10 4.00389381e-09 3.05265485e-09] [-3.67133411e-09 -1.64885041e-09 3.05265485e-09] [ 3.26361340e-09 -2.35504340e-09 3.05265485e-09] [ 4.07720715e-10 4.00389381e-09 3.05265485e-09] [-3.67133411e-09 -1.64885041e-09 3.05265485e-09] [ 3.26361340e-09 -2.35504340e-09 3.05265485e-09] [-4.07720715e-10 -4.00389381e-09 -3.05265485e-09] [ 3.67133411e-09 1.64885041e-09 -3.05265485e-09] [-3.26361340e-09 2.35504340e-09 -3.05265485e-09] [-4.07720715e-10 -4.00389381e-09 -3.05265485e-09] [ 3.67133411e-09 1.64885041e-09 -3.05265485e-09] [-3.26361340e-09 2.35504340e-09 -3.05265485e-09] [-4.07720715e-10 -4.00389381e-09 -3.05265485e-09] [ 3.67133411e-09 1.64885041e-09 -3.05265485e-09] [-3.26361340e-09 2.35504340e-09 -3.05265485e-09] [ 1.53647733e-09 -4.82177611e-09 -3.52404686e-09] [ 3.40754194e-09 3.74151646e-09 -3.52404686e-09] 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8.89098918e-09] [ 3.80746419e-09 -3.23499133e-09 8.89098918e-09] [ 8.97852576e-10 4.91485637e-09 8.89098918e-09] [ 4.70531676e-09 1.67986505e-09 -8.89098918e-09] [-3.80746419e-09 3.23499133e-09 -8.89098918e-09] [-8.97852576e-10 -4.91485637e-09 -8.89098918e-09] [ 4.70531676e-09 1.67986505e-09 -8.89098918e-09] [-3.80746419e-09 3.23499133e-09 -8.89098918e-09] [-8.97852576e-10 -4.91485637e-09 -8.89098918e-09] [ 4.70531676e-09 1.67986505e-09 -8.89098918e-09] [-3.80746419e-09 3.23499133e-09 -8.89098918e-09] [-8.97852576e-10 -4.91485637e-09 -8.89098918e-09] [-4.05481131e-09 -2.33062138e-09 -3.38686276e-09] [ 4.04578298e-09 -2.34625891e-09 -3.38686276e-09] [ 9.02833073e-12 4.67688029e-09 -3.38686276e-09] [-4.05481131e-09 -2.33062138e-09 -3.38686276e-09] [ 4.04578298e-09 -2.34625891e-09 -3.38686276e-09] [ 9.02833073e-12 4.67688029e-09 -3.38686276e-09] [-4.05481131e-09 -2.33062138e-09 -3.38686276e-09] [ 4.04578298e-09 -2.34625891e-09 -3.38686276e-09] [ 9.02833073e-12 4.67688029e-09 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2.11795600e-09 1.24194071e-09 2.29304278e-10] [-2.13453020e-09 1.21323334e-09 2.29304278e-10] [ 1.65742086e-11 -2.45517405e-09 2.29304278e-10] [ 2.11795600e-09 1.24194071e-09 2.29304278e-10] [-2.13453020e-09 1.21323334e-09 2.29304278e-10] [ 1.65742086e-11 -2.45517405e-09 2.29304278e-10] [ 2.11795600e-09 1.24194071e-09 2.29304278e-10] [ 2.62644432e-09 2.92306354e-09 4.61688742e-09] [-3.84466944e-09 8.13035732e-10 4.61688742e-09] [ 1.21822512e-09 -3.73609927e-09 4.61688742e-09] [ 2.62644432e-09 2.92306354e-09 4.61688742e-09] [-3.84466944e-09 8.13035732e-10 4.61688742e-09] [ 1.21822512e-09 -3.73609927e-09 4.61688742e-09] [ 2.62644432e-09 2.92306354e-09 4.61688742e-09] [-3.84466944e-09 8.13035732e-10 4.61688742e-09] [ 1.21822512e-09 -3.73609927e-09 4.61688742e-09] [-2.62644432e-09 -2.92306354e-09 -4.61688742e-09] [ 3.84466944e-09 -8.13035732e-10 -4.61688742e-09] [-1.21822512e-09 3.73609927e-09 -4.61688742e-09] [-2.62644432e-09 -2.92306354e-09 -4.61688742e-09] [ 3.84466944e-09 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3.94389653e-09] [-4.04464637e-09 -4.48864223e-09 3.94389653e-09] [ 5.90960139e-09 -1.25844539e-09 3.94389653e-09] [-9.39443882e-10 1.93540569e-09 2.03445391e-09] [-1.20638855e-09 -1.78128511e-09 2.03445391e-09] [ 2.14583244e-09 -1.54120578e-10 2.03445391e-09] [-9.39443882e-10 1.93540569e-09 2.03445391e-09] [-1.20638855e-09 -1.78128511e-09 2.03445391e-09] [ 2.14583244e-09 -1.54120578e-10 2.03445391e-09] [-9.39443882e-10 1.93540569e-09 2.03445391e-09] [-1.20638855e-09 -1.78128511e-09 2.03445391e-09] [ 2.14583244e-09 -1.54120578e-10 2.03445391e-09] [ 9.39443882e-10 -1.93540569e-09 -2.03445391e-09] [ 1.20638855e-09 1.78128511e-09 -2.03445391e-09] [-2.14583244e-09 1.54120578e-10 -2.03445391e-09] [ 9.39443882e-10 -1.93540569e-09 -2.03445391e-09] [ 1.20638855e-09 1.78128511e-09 -2.03445391e-09] [-2.14583244e-09 1.54120578e-10 -2.03445391e-09] [ 9.39443882e-10 -1.93540569e-09 -2.03445391e-09] [ 1.20638855e-09 1.78128511e-09 -2.03445391e-09] [-2.14583244e-09 1.54120578e-10 -2.03445391e-09] [-3.51751822e-09 1.76037438e-09 6.49950930e-09] [ 2.34230178e-10 -3.92644732e-09 6.49950930e-09] [ 3.28328804e-09 2.16607295e-09 6.49950930e-09] [-3.51751822e-09 1.76037438e-09 6.49950930e-09] [ 2.34230178e-10 -3.92644732e-09 6.49950930e-09] [ 3.28328804e-09 2.16607295e-09 6.49950930e-09] [-3.51751822e-09 1.76037438e-09 6.49950930e-09] [ 2.34230178e-10 -3.92644732e-09 6.49950930e-09] [ 3.28328804e-09 2.16607295e-09 6.49950930e-09] [ 3.51751822e-09 -1.76037438e-09 -6.49950930e-09] [-2.34230178e-10 3.92644732e-09 -6.49950930e-09] [-3.28328804e-09 -2.16607295e-09 -6.49950930e-09] [ 3.51751822e-09 -1.76037438e-09 -6.49950930e-09] [-2.34230178e-10 3.92644732e-09 -6.49950930e-09] [-3.28328804e-09 -2.16607295e-09 -6.49950930e-09] [ 3.51751822e-09 -1.76037438e-09 -6.49950930e-09] [-2.34230178e-10 3.92644732e-09 -6.49950930e-09] [-3.28328804e-09 -2.16607295e-09 -6.49950930e-09] [ 1.53193731e-09 2.64372596e-09 1.88870926e-09] [-3.05550250e-09 4.83364627e-12 1.88870926e-09] [ 1.52356519e-09 -2.64855961e-09 1.88870926e-09] [ 1.53193731e-09 2.64372596e-09 1.88870926e-09] [-3.05550250e-09 4.83364627e-12 1.88870926e-09] [ 1.52356519e-09 -2.64855961e-09 1.88870926e-09] [ 1.53193731e-09 2.64372596e-09 1.88870926e-09] [-3.05550250e-09 4.83364627e-12 1.88870926e-09] [ 1.52356519e-09 -2.64855961e-09 1.88870926e-09] [-1.53193731e-09 -2.64372596e-09 -1.88870926e-09] [ 3.05550250e-09 -4.83364627e-12 -1.88870926e-09] [-1.52356519e-09 2.64855961e-09 -1.88870926e-09] [-1.53193731e-09 -2.64372596e-09 -1.88870926e-09] [ 3.05550250e-09 -4.83364627e-12 -1.88870926e-09] [-1.52356519e-09 2.64855961e-09 -1.88870926e-09] [-1.53193731e-09 -2.64372596e-09 -1.88870926e-09] [ 3.05550250e-09 -4.83364627e-12 -1.88870926e-09] [-1.52356519e-09 2.64855961e-09 -1.88870926e-09]] stress = [ 2.71434116e-10 2.71434116e-10 -1.21023698e-10 2.75787805e-26 -2.67762668e-26 2.89487132e-25] energy per atom = -9.005807889750535 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0