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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 17:45:13 -1076.105462 24.118328 BFGS: 1 17:45:14 -1197.755569 21.150238 BFGS: 2 17:45:15 -1291.583478 15.764492 BFGS: 3 17:45:16 -1352.821774 15.422489 BFGS: 4 17:45:18 -1409.301849 11.270761 BFGS: 5 17:45:18 -1445.168136 7.662609 BFGS: 6 17:45:19 -1470.227246 5.927251 BFGS: 7 17:45:20 -1488.476327 3.966879 BFGS: 8 17:45:20 -1497.343143 3.219732 BFGS: 9 17:45:21 -1501.149580 3.600083 BFGS: 10 17:45:24 -1503.307313 3.905554 BFGS: 11 17:45:26 -1505.401624 4.127374 BFGS: 12 17:45:28 -1507.569073 4.289566 BFGS: 13 17:45:31 -1509.822966 4.438035 BFGS: 14 17:45:33 -1512.117411 4.581545 BFGS: 15 17:45:34 -1514.426844 4.724036 BFGS: 16 17:45:36 -1516.742980 4.865311 BFGS: 17 17:45:37 -1519.055979 5.012971 BFGS: 18 17:45:41 -1521.357890 5.158870 BFGS: 19 17:45:43 -1523.642545 5.302477 BFGS: 20 17:45:46 -1525.903155 5.442794 BFGS: 21 17:45:46 -1528.135123 5.577152 BFGS: 22 17:45:47 -1530.332631 5.702886 BFGS: 23 17:45:48 -1532.490792 5.829270 BFGS: 24 17:45:51 -1534.615429 5.942032 BFGS: 25 17:45:54 -1536.700281 6.050211 BFGS: 26 17:46:00 -1538.756124 6.151837 BFGS: 27 17:46:03 -1540.780646 6.246923 BFGS: 28 17:46:06 -1542.783990 6.336522 BFGS: 29 17:46:09 -1544.770142 6.421882 BFGS: 30 17:46:13 -1546.746426 6.501802 BFGS: 31 17:46:16 -1548.717294 6.577694 BFGS: 32 17:46:19 -1550.689403 6.649805 BFGS: 33 17:46:20 -1552.667113 6.720467 BFGS: 34 17:46:24 -1554.651882 6.791067 BFGS: 35 17:46:26 -1556.642526 6.858934 BFGS: 36 17:46:29 -1558.637245 6.925467 BFGS: 37 17:46:35 -1560.636306 6.991522 BFGS: 38 17:46:39 -1562.637831 7.055867 BFGS: 39 17:46:42 -1564.641579 7.117916 BFGS: 40 17:46:43 -1566.647052 7.179168 BFGS: 41 17:46:45 -1568.654855 7.239037 BFGS: 42 17:46:47 -1570.663235 7.298313 BFGS: 43 17:46:50 -1572.671049 7.356515 BFGS: 44 17:46:53 -1574.672950 7.413301 BFGS: 45 17:46:57 -1576.671808 7.469219 BFGS: 46 17:47:01 -1578.669182 7.523962 BFGS: 47 17:47:03 -1580.664693 7.577152 BFGS: 48 17:47:06 -1582.661699 7.631002 BFGS: 49 17:47:08 -1584.660735 7.683624 BFGS: 50 17:47:10 -1586.662460 7.736059 BFGS: 51 17:47:12 -1588.661895 7.784989 BFGS: 52 17:47:13 -1590.659477 7.829850 BFGS: 53 17:47:15 -1592.656357 7.874092 BFGS: 54 17:47:18 -1594.647635 7.915676 BFGS: 55 17:47:21 -1596.634149 7.953774 BFGS: 56 17:47:25 -1598.611125 7.988783 BFGS: 57 17:47:29 -1600.577616 8.020272 BFGS: 58 17:47:32 -1602.537718 8.048546 BFGS: 59 17:47:34 -1604.498328 8.227875 BFGS: 60 17:47:36 -1606.519734 8.595759 BFGS: 61 17:47:38 -1608.678052 8.782296 BFGS: 62 17:47:40 -1611.203031 9.413686 BFGS: 63 17:47:42 -1613.587748 10.487950 BFGS: 64 17:47:44 -1617.084771 10.863348 BFGS: 65 17:47:46 -1621.191247 11.141265 BFGS: 66 17:47:49 -1626.868158 11.242841 BFGS: 67 17:47:51 -1634.118149 11.468722 BFGS: 68 17:47:52 -1643.891922 11.705129 BFGS: 69 17:47:55 -1657.809321 11.940831 BFGS: 70 17:47:57 -1672.696879 12.047151 BFGS: 71 17:48:00 -1677.508557 12.469937 BFGS: 72 17:48:03 -1680.048701 12.711106 BFGS: 73 17:48:05 -1682.667311 12.832545 BFGS: 74 17:48:07 -1685.225082 12.950320 BFGS: 75 17:48:10 -1687.301416 13.114635 BFGS: 76 17:48:12 -1689.214039 13.079907 BFGS: 77 17:48:15 -1691.025773 13.097141 BFGS: 78 17:48:17 -1692.840060 13.109080 BFGS: 79 17:48:20 -1694.731511 13.101769 BFGS: 80 17:48:23 -1696.787199 13.075724 BFGS: 81 17:48:26 -1699.093281 13.038564 BFGS: 82 17:48:29 -1701.761577 12.985146 BFGS: 83 17:48:32 -1704.967586 12.925065 BFGS: 84 17:48:33 -1708.996524 12.847325 BFGS: 85 17:48:34 -1714.346975 12.762964 BFGS: 86 17:48:36 -1721.763967 12.651709 BFGS: 87 17:48:36 -1732.552338 12.533987 BFGS: 88 17:48:37 -1749.221530 12.434604 BFGS: 89 17:48:39 -1761.011533 12.220327 BFGS: 90 17:48:42 -1769.486147 17.836990 BFGS: 91 17:48:44 -1793.051062 12.797498 BFGS: 92 17:48:47 -1814.305441 11.942699 BFGS: 93 17:48:48 -1826.104972 11.406700 BFGS: 94 17:48:51 -1835.481176 11.253358 BFGS: 95 17:48:55 -1843.668835 11.134717 BFGS: 96 17:48:57 -1851.022863 11.012915 BFGS: 97 17:49:00 -1857.797279 10.837677 BFGS: 98 17:49:03 -1864.388267 10.670223 BFGS: 99 17:49:05 -1870.907122 10.457925 BFGS: 100 17:49:05 -1877.475811 10.248415 BFGS: 101 17:49:06 -1884.033607 9.986468 BFGS: 102 17:49:07 -1890.599355 9.706605 BFGS: 103 17:49:08 -1897.105589 9.885674 BFGS: 104 17:49:11 -1903.576389 11.426666 BFGS: 105 17:49:13 -1909.951095 13.022189 BFGS: 106 17:49:16 -1916.256706 14.676871 BFGS: 107 17:49:18 -1922.418392 16.352625 BFGS: 108 17:49:20 -1928.537636 18.083162 BFGS: 109 17:49:21 -1934.498435 19.796885 BFGS: 110 17:49:25 -1940.456263 21.569081 BFGS: 111 17:49:28 -1946.264844 23.282853 BFGS: 112 17:49:32 -1952.076893 25.044311 BFGS: 113 17:49:35 -1957.788636 26.723989 BFGS: 114 17:49:38 -1963.505661 28.433768 BFGS: 115 17:49:41 -1969.169486 30.044890 BFGS: 116 17:49:43 -1974.846402 31.674747 BFGS: 117 17:49:47 -1980.509188 33.206042 BFGS: 118 17:49:50 -1986.190982 34.752342 BFGS: 119 17:49:52 -1991.881250 36.222919 BFGS: 120 17:49:53 -1997.599193 37.711652 BFGS: 121 17:49:55 -2003.331807 39.180420 BFGS: 122 17:49:55 -2009.068223 40.667638 BFGS: 123 17:49:56 -2014.812224 42.112915 BFGS: 124 17:49:57 -2020.570000 43.548526 BFGS: 125 17:49:59 -2026.336920 44.932039 BFGS: 126 17:50:01 -2032.124999 46.309717 BFGS: 127 17:50:05 -2037.937008 47.642254 BFGS: 128 17:50:08 -2043.785631 48.973078 BFGS: 129 17:50:12 -2049.662452 50.274594 BFGS: 130 17:50:15 -2055.565247 51.586288 BFGS: 131 17:50:18 -2061.484537 52.872517 BFGS: 132 17:50:20 -2067.431766 54.161206 BFGS: 133 17:50:23 -2073.369321 55.412441 BFGS: 134 17:50:25 -2079.323154 56.661638 BFGS: 135 17:50:29 -2085.192714 57.872464 BFGS: 136 17:50:31 -2091.097658 59.016752 BFGS: 137 17:50:33 -2096.741591 60.274048 BFGS: 138 17:50:35 -2102.369181 61.224248 BFGS: 139 17:50:37 -2107.703255 62.466275 BFGS: 140 17:50:38 -2112.959725 63.377384 BFGS: 141 17:50:41 -2118.161874 64.502680 BFGS: 142 17:50:43 -2123.371548 65.389023 BFGS: 143 17:50:45 -2128.597581 66.286483 BFGS: 144 17:50:47 -2133.808427 66.906220 BFGS: 145 17:50:48 -2139.009857 67.414588 BFGS: 146 17:50:51 -2144.195319 67.686723 BFGS: 147 17:50:54 -2149.390748 67.825119 BFGS: 148 17:50:57 -2154.590371 67.800710 BFGS: 149 17:50:59 -2159.807342 67.627759 BFGS: 150 17:51:03 -2165.032415 67.303648 BFGS: 151 17:51:05 -2170.266674 66.806435 BFGS: 152 17:51:07 -2175.501677 66.157446 BFGS: 153 17:51:11 -2180.734013 65.305866 BFGS: 154 17:51:15 -2185.966399 64.328167 BFGS: 155 17:51:18 -2191.175343 63.109452 BFGS: 156 17:51:21 -2196.395657 61.828956 BFGS: 157 17:51:24 -2201.565640 60.271269 BFGS: 158 17:51:27 -2206.741859 58.655118 BFGS: 159 17:51:30 -2211.850130 57.573053 BFGS: 160 17:51:33 -2216.935009 58.013800 BFGS: 161 17:51:36 -2221.943792 58.188029 BFGS: 162 17:51:39 -2226.928608 58.365641 BFGS: 163 17:51:41 -2231.842141 58.301391 BFGS: 164 17:51:44 -2236.744761 58.238117 BFGS: 165 17:51:47 -2241.603577 57.946680 BFGS: 166 17:51:51 -2246.469054 57.643016 BFGS: 167 17:51:54 -2251.327343 57.168120 BFGS: 168 17:51:56 -2256.191640 56.622323 BFGS: 169 17:51:57 -2261.066837 55.932823 BFGS: 170 17:52:01 -2265.952663 55.183355 BFGS: 171 17:52:03 -2270.857596 54.271556 BFGS: 172 17:52:05 -2275.772888 53.349891 BFGS: 173 17:52:06 -2280.716661 52.255709 BFGS: 174 17:52:09 -2285.676332 51.149252 BFGS: 175 17:52:11 -2290.652573 49.914819 BFGS: 176 17:52:12 -2295.634390 48.661953 BFGS: 177 17:52:15 -2300.629662 47.324171 BFGS: 178 17:52:18 -2305.634364 45.961120 BFGS: 179 17:52:20 -2310.646710 44.543076 BFGS: 180 17:52:22 -2315.664607 43.101552 BFGS: 181 17:52:24 -2320.688610 41.621924 BFGS: 182 17:52:26 -2325.713645 40.123949 BFGS: 183 17:52:28 -2330.742824 38.597922 BFGS: 184 17:52:30 -2335.771568 37.076916 BFGS: 185 17:52:32 -2340.806702 35.699776 BFGS: 186 17:52:34 -2345.843672 37.020183 BFGS: 187 17:52:36 -2350.844313 38.369537 BFGS: 188 17:52:38 -2355.955041 39.737270 BFGS: 189 17:52:40 -2361.453904 41.565556 BFGS: 190 17:52:42 -2366.987898 43.214822 BFGS: 191 17:52:44 -2372.582308 45.146136 BFGS: 192 17:52:46 -2378.174169 46.591585 BFGS: 193 17:52:48 -2383.911617 48.358839 BFGS: 194 17:52:50 -2389.798466 49.705149 BFGS: 195 17:52:52 -2395.657935 51.238100 BFGS: 196 17:52:54 -2401.503711 52.291829 BFGS: 197 17:52:56 -2407.334210 53.433509 BFGS: 198 17:52:57 -2413.224748 54.259768 BFGS: 199 17:53:01 -2419.148221 55.052890 BFGS: 200 17:53:04 -2425.120046 55.614906 BFGS: 201 17:53:07 -2431.132723 56.080161 BFGS: 202 17:53:09 -2437.201566 56.318234 BFGS: 203 17:53:11 -2443.314262 56.439806 BFGS: 204 17:53:12 -2449.321351 56.331197 BFGS: 205 17:53:14 -2455.188011 56.115104 BFGS: 206 17:53:15 -2460.942256 55.715818 BFGS: 207 17:53:18 -2466.609786 55.218746 BFGS: 208 17:53:19 -2472.212960 54.587962 BFGS: 209 17:53:20 -2477.770554 53.882817 BFGS: 210 17:53:24 -2483.276575 53.095260 BFGS: 211 17:53:27 -2488.721083 52.257093 BFGS: 212 17:53:30 -2494.081297 51.378130 BFGS: 213 17:53:32 -2499.335351 50.484817 BFGS: 214 17:53:36 -2504.486551 49.581491 BFGS: 215 17:53:39 -2509.553287 48.645558 BFGS: 216 17:53:42 -2514.560133 47.684572 BFGS: 217 17:53:45 -2519.517776 46.654032 BFGS: 218 17:53:47 -2524.431123 45.592214 BFGS: 219 17:53:50 -2529.300262 44.449430 BFGS: 220 17:53:53 -2534.107282 43.287172 BFGS: 221 17:53:55 -2538.863913 42.036407 BFGS: 222 17:53:57 -2543.522867 40.812746 BFGS: 223 17:53:59 -2548.127232 39.459946 BFGS: 224 17:54:01 -2552.613087 38.191598 BFGS: 225 17:54:03 -2557.031490 36.825490 BFGS: 226 17:54:06 -2561.367603 35.516696 BFGS: 227 17:54:08 -2565.647798 34.195327 BFGS: 228 17:54:10 -2569.884064 32.920387 BFGS: 229 17:54:12 -2574.106123 31.669664 BFGS: 230 17:54:14 -2578.321877 31.169170 BFGS: 231 17:54:17 -2582.581049 30.573751 BFGS: 232 17:54:19 -2586.861032 30.168948 BFGS: 233 17:54:21 -2591.234583 29.641774 BFGS: 234 17:54:23 -2595.657900 29.311058 BFGS: 235 17:54:25 -2600.216553 28.885240 BFGS: 236 17:54:27 -2604.867140 28.650500 BFGS: 237 17:54:29 -2609.703472 28.353255 BFGS: 238 17:54:31 -2614.676809 28.217127 BFGS: 239 17:54:34 -2619.829051 28.002570 BFGS: 240 17:54:35 -2625.095667 27.888073 BFGS: 241 17:54:39 -2630.534582 27.724287 BFGS: 242 17:54:41 -2636.004639 27.648292 BFGS: 243 17:54:44 -2641.513306 27.568213 BFGS: 244 17:54:44 -2647.037591 27.568054 BFGS: 245 17:54:48 -2652.595558 27.593521 BFGS: 246 17:54:50 -2658.186774 27.673110 BFGS: 247 17:54:53 -2663.807491 27.782930 BFGS: 248 17:54:56 -2669.456404 27.945653 BFGS: 249 17:54:59 -2675.145836 28.107020 BFGS: 250 17:55:02 -2680.863739 28.289485 BFGS: 251 17:55:05 -2686.614409 28.448258 BFGS: 252 17:55:08 -2692.402901 28.580170 BFGS: 253 17:55:10 -2698.227793 28.664467 BFGS: 254 17:55:13 -2704.095749 28.687029 BFGS: 255 17:55:16 -2710.004018 28.663511 BFGS: 256 17:55:18 -2715.956766 28.587868 BFGS: 257 17:55:22 -2721.939991 28.490167 BFGS: 258 17:55:24 -2727.944812 28.382781 BFGS: 259 17:55:28 -2733.954181 28.288225 BFGS: 260 17:55:32 -2739.950614 28.218058 BFGS: 261 17:55:34 -2745.927525 28.186663 BFGS: 262 17:55:36 -2751.895854 28.162607 BFGS: 263 17:55:38 -2757.880743 28.091722 BFGS: 264 17:55:41 -2763.895427 27.973587 BFGS: 265 17:55:44 -2769.946399 27.791795 BFGS: 266 17:55:45 -2776.030323 27.563053 BFGS: 267 17:55:46 -2782.134286 27.733241 BFGS: 268 17:55:47 -2788.230087 28.010202 BFGS: 269 17:55:47 -2794.280695 28.253337 BFGS: 270 17:55:48 -2800.274658 28.500331 BFGS: 271 17:55:48 -2806.069645 28.722695 BFGS: 272 17:55:49 -2811.585746 28.966806 BFGS: 273 17:55:50 -2816.892951 29.113697 BFGS: 274 17:55:51 -2821.739993 29.433802 BFGS: 275 17:55:52 -2827.109526 29.044926 BFGS: 276 17:55:55 -2831.081543 29.792682 BFGS: 277 17:55:57 -2835.742493 29.870494 BFGS: 278 17:56:00 -2840.954483 29.814259 BFGS: 279 17:56:03 -2846.786882 29.498363 BFGS: 280 17:56:05 -2853.165820 29.090599 BFGS: 281 17:56:07 -2860.130236 28.304944 BFGS: 282 17:56:12 -2866.692534 27.516328 BFGS: 283 17:56:14 -2872.663998 26.324701 BFGS: 284 17:56:15 -2878.216848 25.350688 BFGS: 285 17:56:17 -2883.181339 23.945705 BFGS: 286 17:56:20 -2887.932388 23.101498 BFGS: 287 17:56:21 -2892.143082 21.902687 BFGS: 288 17:56:24 -2896.192216 21.320323 BFGS: 289 17:56:26 -2899.804089 20.568993 BFGS: 290 17:56:27 -2903.228798 20.198535 BFGS: 291 17:56:28 -2906.362772 19.756342 BFGS: 292 17:56:32 -2909.359304 19.514297 BFGS: 293 17:56:34 -2912.190703 19.203820 BFGS: 294 17:56:37 -2914.956624 19.010574 BFGS: 295 17:56:40 -2917.638307 18.743069 BFGS: 296 17:56:42 -2920.301337 18.553544 BFGS: 297 17:56:46 -2922.925141 18.291621 BFGS: 298 17:56:50 -2925.554423 18.081957 BFGS: 299 17:56:52 -2928.171886 17.816170 BFGS: 300 17:56:56 -2930.809118 17.634845 BFGS: 301 17:56:58 -2933.452482 17.622082 BFGS: 302 17:57:01 -2936.120822 17.604887 BFGS: 303 17:57:02 -2938.805634 17.584319 BFGS: 304 17:57:03 -2941.460945 17.558220 BFGS: 305 17:57:07 -2944.118315 17.527264 BFGS: 306 17:57:10 -2946.803338 17.491048 BFGS: 307 17:57:14 -2949.526336 17.449789 BFGS: 308 17:57:17 -2952.308265 17.403220 BFGS: 309 17:57:20 -2955.168074 17.351609 BFGS: 310 17:57:23 -2958.123528 17.294450 BFGS: 311 17:57:24 -2961.196910 17.231438 BFGS: 312 17:57:26 -2964.413371 17.170702 BFGS: 313 17:57:29 -2967.805793 17.094224 BFGS: 314 17:57:33 -2971.402372 17.010791 BFGS: 315 17:57:37 -2975.243785 17.359548 BFGS: 316 17:57:39 -2979.380334 17.807220 BFGS: 317 17:57:42 -2983.869946 18.301518 BFGS: 318 17:57:44 -2988.764228 18.842765 BFGS: 319 17:57:46 -2994.143761 19.438780 BFGS: 320 17:57:47 -3000.069234 20.095174 BFGS: 321 17:57:49 -3006.618119 20.823868 BFGS: 322 17:57:51 -3013.838839 21.629002 BFGS: 323 17:57:52 -3021.744959 22.518524 BFGS: 324 17:57:53 -3030.271134 23.483336 BFGS: 325 17:57:55 -3039.246258 24.519202 BFGS: 326 17:57:58 -3048.529338 25.594963 BFGS: 327 17:58:01 -3057.839492 26.707116 BFGS: 328 17:58:04 -3066.795751 27.775835 BFGS: 329 17:58:06 -3075.227460 28.795100 BFGS: 330 17:58:08 -3083.094697 29.718549 BFGS: 331 17:58:11 -3090.489061 30.554183 BFGS: 332 17:58:13 -3097.505729 31.289555 BFGS: 333 17:58:14 -3104.234092 31.929980 BFGS: 334 17:58:18 -3110.745457 32.481113 BFGS: 335 17:58:20 -3117.096542 32.937133 BFGS: 336 17:58:22 -3123.316655 33.313728 BFGS: 337 17:58:24 -3129.428698 33.592846 BFGS: 338 17:58:28 -3135.422659 33.807110 BFGS: 339 17:58:29 -3141.360657 33.914070 BFGS: 340 17:58:33 -3147.201936 33.978341 BFGS: 341 17:58:36 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-5194.512466 13.086516 BFGS: 1862 18:35:24 -5195.229208 13.039618 BFGS: 1863 18:35:25 -5195.953271 12.964445 BFGS: 1864 18:35:27 -5196.686634 12.871667 BFGS: 1865 18:35:28 -5197.432979 12.762457 BFGS: 1866 18:35:29 -5198.190240 12.641261 BFGS: 1867 18:35:31 -5198.957763 12.507758 BFGS: 1868 18:35:32 -5199.734866 12.362272 BFGS: 1869 18:35:33 -5200.521576 12.207640 BFGS: 1870 18:35:33 -5201.318573 12.043541 BFGS: 1871 18:35:35 -5202.123784 11.871483 BFGS: 1872 18:35:36 -5202.936607 11.689598 BFGS: 1873 18:35:37 -5203.758438 11.501416 BFGS: 1874 18:35:38 -5204.588327 11.306435 BFGS: 1875 18:35:39 -5205.422359 11.104252 BFGS: 1876 18:35:40 -5206.264674 10.895261 BFGS: 1877 18:35:41 -5207.114093 10.678878 BFGS: 1878 18:35:42 -5207.970255 10.456055 BFGS: 1879 18:35:43 -5208.830714 10.361445 BFGS: 1880 18:35:44 -5209.697913 10.290336 BFGS: 1881 18:35:45 -5210.567511 10.218764 BFGS: 1882 18:35:46 -5211.443110 10.138779 BFGS: 1883 18:35:47 -5212.320611 10.052729 BFGS: 1884 18:35:48 -5213.200325 9.963920 BFGS: 1885 18:35:48 -5214.082417 9.868974 BFGS: 1886 18:35:49 -5214.964189 9.770429 BFGS: 1887 18:35:50 -5215.844476 9.666715 BFGS: 1888 18:35:51 -5216.721778 9.559196 BFGS: 1889 18:35:52 -5217.593411 9.448094 BFGS: 1890 18:35:53 -5218.457902 9.334128 BFGS: 1891 18:35:54 -5219.308748 9.218157 BFGS: 1892 18:35:55 -5220.150821 9.098959 BFGS: 1893 18:35:56 -5220.980233 8.977345 BFGS: 1894 18:35:56 -5221.794205 8.854359 BFGS: 1895 18:35:57 -5222.590531 8.730597 BFGS: 1896 18:35:58 -5223.366339 8.607940 BFGS: 1897 18:35:59 -5224.121351 8.483570 BFGS: 1898 18:36:00 -5224.854802 8.363495 BFGS: 1899 18:36:00 -5225.562971 8.245002 BFGS: 1900 18:36:02 -5226.247264 8.290595 BFGS: 1901 18:36:03 -5226.906555 8.349265 BFGS: 1902 18:36:05 -5227.540862 8.418033 BFGS: 1903 18:36:06 -5228.151540 8.498230 BFGS: 1904 18:36:07 -5228.737825 8.589666 BFGS: 1905 18:36:09 -5229.303392 8.690232 BFGS: 1906 18:36:10 -5229.848947 8.799857 BFGS: 1907 18:36:12 -5230.376405 8.916231 BFGS: 1908 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-6676.383605 2.075108 BFGS: 3555 18:57:15 -6676.411129 2.128033 BFGS: 3556 18:57:16 -6676.414412 2.131327 BFGS: 3557 18:57:17 -6676.415424 2.127409 BFGS: 3558 18:57:17 -6676.415465 2.125666 BFGS: 3559 18:57:18 -6676.415485 2.124621 BFGS: 3560 18:57:18 -6676.415493 2.124122 BFGS: 3561 18:57:20 -6676.415496 2.123829 BFGS: 3562 18:57:21 -6676.415497 2.123822 BFGS: 3563 18:57:21 -6676.415499 2.123920 BFGS: 3564 18:57:22 -6676.415500 2.123968 BFGS: 3565 18:57:23 -6676.415505 2.124132 BFGS: 3566 18:57:24 -6676.415514 2.124301 BFGS: 3567 18:57:25 -6676.415541 2.124566 BFGS: 3568 18:57:25 -6676.415608 2.124895 BFGS: 3569 18:57:26 -6676.415784 2.125320 BFGS: 3570 18:57:26 -6676.416241 2.125775 BFGS: 3571 18:57:27 -6676.417435 2.126082 BFGS: 3572 18:57:27 -6676.420541 2.125611 BFGS: 3573 18:57:27 -6676.428626 2.122603 BFGS: 3574 18:57:28 -6676.449595 2.112264 BFGS: 3575 18:57:29 -6676.503611 2.085337 BFGS: 3576 18:57:30 -6676.594768 2.032867 BFGS: 3577 18:57:31 -6676.705712 1.977504 BFGS: 3578 18:57:31 -6676.832451 1.926483 BFGS: 3579 18:57:32 -6676.971166 1.932513 BFGS: 3580 18:57:32 -6677.118759 1.922279 BFGS: 3581 18:57:34 -6677.272839 1.898555 BFGS: 3582 18:57:35 -6677.430432 1.863464 BFGS: 3583 18:57:36 -6677.591189 1.820059 BFGS: 3584 18:57:36 -6677.752672 1.768164 BFGS: 3585 18:57:37 -6677.913360 1.709620 BFGS: 3586 18:57:38 -6678.071916 1.645206 BFGS: 3587 18:57:39 -6678.225957 1.577412 BFGS: 3588 18:57:40 -6678.376144 1.506030 BFGS: 3589 18:57:42 -6678.520955 1.426876 BFGS: 3590 18:57:42 -6678.659206 1.348477 BFGS: 3591 18:57:43 -6678.791088 1.265559 BFGS: 3592 18:57:44 -6678.915845 1.182289 BFGS: 3593 18:57:45 -6679.032252 1.093740 BFGS: 3594 18:57:46 -6679.140355 1.003475 BFGS: 3595 18:57:47 -6679.238371 0.914695 BFGS: 3596 18:57:48 -6679.328392 0.823973 BFGS: 3597 18:57:49 -6679.409074 0.728854 BFGS: 3598 18:57:50 -6679.479635 0.630638 BFGS: 3599 18:57:50 -6679.540722 0.537629 BFGS: 3600 18:57:51 -6679.591432 0.438092 BFGS: 3601 18:57:51 -6679.631974 0.337396 BFGS: 3602 18:57:53 -6679.661802 0.234584 BFGS: 3603 18:57:53 -6679.680642 0.128541 BFGS: 3604 18:57:54 -6679.688184 0.019998 BFGS: 3605 18:57:55 -6679.688315 0.005356 BFGS: 3606 18:57:55 -6679.688318 0.003904 BFGS: 3607 18:57:56 -6679.688322 0.000372 BFGS: 3608 18:57:57 -6679.688322 0.000141 BFGS: 3609 18:57:57 -6679.688322 0.000040 BFGS: 3610 18:57:57 -6679.688322 0.000008 BFGS: 3611 18:57:58 -6679.688322 0.000003 BFGS: 3612 18:57:58 -6679.688322 0.000001 BFGS: 3613 18:57:59 -6679.688322 0.000000 BFGS: 3614 18:58:00 -6679.688322 0.000000 BFGS: 3615 18:58:00 -6679.688322 0.000000 BFGS: 3616 18:58:01 -6679.688322 0.000000 BFGS: 3617 18:58:01 -6679.688322 0.000000 BFGS: 3618 18:58:01 -6679.688322 0.000000 BFGS: 3619 18:58:02 -6679.688322 0.000000 BFGS: 3620 18:58:03 -6679.688322 0.000000 Minimization converged after 3620 steps. Maximum force component: 1.0049037322964216e-08 eV/Angstrom Maximum stress component: 1.791237331354423e-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 = [[0.55873367 0.43875085 0.37454643] [0.56124915 0.11998282 0.37454643] [0.88001718 0.44126633 0.37454643] [0.22540034 0.77208418 0.70787976] [0.22791582 0.45331616 0.70787976] [0.54668384 0.77459966 0.70787976] [0.892067 0.10541751 0.04121309] [0.89458249 0.78664949 0.04121309] [0.21335051 0.107933 0.04121309] [0.44126633 0.56124915 0.62545357] [0.43875085 0.88001718 0.62545357] [0.11998282 0.55873367 0.62545357] [0.107933 0.89458249 0.95878691] [0.10541751 0.21335051 0.95878691] [0.78664949 0.892067 0.95878691] [0.77459966 0.22791582 0.29212024] [0.77208418 0.54668384 0.29212024] [0.45331616 0.22540034 0.29212024] [0.39071863 0.2665074 0.37383446] [0.7334926 0.12421124 0.37383446] [0.87578876 0.60928137 0.37383446] [0.0573853 0.59984073 0.70716779] [0.40015927 0.45754457 0.70716779] [0.54245543 0.9426147 0.70716779] [0.72405197 0.93317406 0.04050113] [0.06682594 0.79087791 0.04050113] [0.20912209 0.27594803 0.04050113] [0.60928137 0.7334926 0.62616554] [0.2665074 0.87578876 0.62616554] [0.12421124 0.39071863 0.62616554] [0.27594803 0.06682594 0.95949887] [0.93317406 0.20912209 0.95949887] [0.79087791 0.72405197 0.95949887] [0.9426147 0.40015927 0.29283221] [0.59984073 0.54245543 0.29283221] [0.45754457 0.0573853 0.29283221] [0.94488733 0.05186079 0.96188325] [0.94813921 0.89302654 0.96188325] [0.10697346 0.05511267 0.96188325] [0.611554 0.38519412 0.29521658] [0.61480588 0.22635988 0.29521658] [0.77364012 0.388446 0.29521658] [0.27822066 0.71852746 0.62854991] [0.28147254 0.55969321 0.62854991] [0.44030679 0.72177934 0.62854991] [0.05511267 0.94813921 0.03811675] [0.05186079 0.10697346 0.03811675] [0.89302654 0.94488733 0.03811675] [0.72177934 0.28147254 0.37145009] [0.71852746 0.44030679 0.37145009] [0.55969321 0.27822066 0.37145009] [0.388446 0.61480588 0.70478342] [0.38519412 0.77364012 0.70478342] [0.22635988 0.611554 0.70478342] [0.6167255 0.06921594 0.29891242] [0.93078406 0.54750956 0.29891242] [0.45249044 0.3832745 0.29891242] [0.28339216 0.40254927 0.63224576] [0.59745073 0.88084289 0.63224576] [0.11915711 0.71660784 0.63224576] [0.95005883 0.73588261 0.96557909] [0.26411739 0.21417622 0.96557909] [0.78582378 0.04994117 0.96557909] [0.3832745 0.93078406 0.70108758] [0.06921594 0.45249044 0.70108758] [0.54750956 0.6167255 0.70108758] [0.04994117 0.26411739 0.03442091] [0.73588261 0.78582378 0.03442091] [0.21417622 0.95005883 0.03442091] [0.71660784 0.59745073 0.36775424] [0.40254927 0.11915711 0.36775424] [0.88084289 0.28339216 0.36775424] [0.49187556 0.02396636 0.78014248] [0.97603364 0.46790919 0.78014248] [0.53209081 0.50812444 0.78014248] [0.15854222 0.3572997 0.11347581] [0.6427003 0.80124252 0.11347581] [0.19875748 0.84145778 0.11347581] [0.82520889 0.69063303 0.44680915] [0.30936697 0.13457586 0.44680915] [0.86542414 0.17479111 0.44680915] [0.50812444 0.97603364 0.21985752] [0.02396636 0.53209081 0.21985752] [0.46790919 0.49187556 0.21985752] [0.17479111 0.30936697 0.55319085] [0.69063303 0.86542414 0.55319085] [0.13457586 0.82520889 0.55319085] [0.84145778 0.6427003 0.88652419] [0.3572997 0.19875748 0.88652419] [0.80124252 0.15854222 0.88652419] [0.40986164 0.51578305 0.30363506] [0.48421695 0.89407859 0.30363506] [0.10592141 0.59013836 0.30363506] [0.07652831 0.84911638 0.63696839] [0.15088362 0.22741193 0.63696839] [0.77258807 0.92347169 0.63696839] [0.74319497 0.18244971 0.97030172] [0.81755029 0.56074526 0.97030172] [0.43925474 0.25680503 0.97030172] [0.59013836 0.48421695 0.69636494] [0.51578305 0.10592141 0.69636494] [0.89407859 0.40986164 0.69636494] [0.25680503 0.81755029 0.02969828] [0.18244971 0.43925474 0.02969828] [0.56074526 0.74319497 0.02969828] [0.92347169 0.15088362 0.36303161] [0.84911638 0.77258807 0.36303161] [0.22741193 0.07652831 0.36303161] [0.63138783 0.55494888 0.4503607 ] [0.44505112 0.07643895 0.4503607 ] [0.92356105 0.36861217 0.4503607 ] [0.2980545 0.88828221 0.78369403] [0.11171779 0.40977229 0.78369403] [0.59022771 0.7019455 0.78369403] [0.96472116 0.22161554 0.11702736] [0.77838446 0.74310562 0.11702736] [0.25689438 0.03527884 0.11702736] [0.36861217 0.44505112 0.5496393 ] [0.55494888 0.92356105 0.5496393 ] [0.07643895 0.63138783 0.5496393 ] [0.03527884 0.77838446 0.88297264] [0.22161554 0.25689438 0.88297264] [0.74310562 0.96472116 0.88297264] [0.7019455 0.11171779 0.21630597] [0.88828221 0.59022771 0.21630597] [0.40977229 0.2980545 0.21630597] [0.27308039 0.97519896 0.48538829] [0.02480104 0.29788143 0.48538829] [0.70211857 0.72691961 0.48538829] [0.93974706 0.30853229 0.81872163] [0.69146771 0.63121477 0.81872163] [0.36878523 0.06025294 0.81872163] [0.60641372 0.64186562 0.15205496] [0.35813438 0.9645481 0.15205496] [0.0354519 0.39358628 0.15205496] [0.72691961 0.02480104 0.51461171] [0.97519896 0.70211857 0.51461171] [0.29788143 0.27308039 0.51461171] [0.39358628 0.35813438 0.84794504] [0.64186562 0.0354519 0.84794504] [0.9645481 0.60641372 0.84794504] [0.06025294 0.69146771 0.18127837] [0.30853229 0.36878523 0.18127837] [0.63121477 0.93974706 0.18127837] [0.51446008 0.31720751 0.48504862] [0.68279249 0.19725256 0.48504862] [0.80274744 0.48553992 0.48504862] [0.18112674 0.65054085 0.81838195] [0.34945915 0.5305859 0.81838195] [0.4694141 0.81887326 0.81838195] [0.84779341 0.98387418 0.15171528] [0.01612582 0.86391923 0.15171528] [0.13608077 0.15220659 0.15171528] [0.48553992 0.68279249 0.51495138] [0.31720751 0.80274744 0.51495138] [0.19725256 0.51446008 0.51495138] [0.15220659 0.01612582 0.84828472] [0.98387418 0.13608077 0.84828472] [0.86391923 0.84779341 0.84828472] [0.81887326 0.34945915 0.18161805] [0.65054085 0.4694141 0.18161805] [0.5305859 0.18112674 0.18161805] [0.29727055 0.88690536 0.37178496] [0.11309464 0.41036518 0.37178496] [0.58963482 0.70272945 0.37178496] [0.96393721 0.2202387 0.7051183 ] [0.7797613 0.74369852 0.7051183 ] [0.25630148 0.03606279 0.7051183 ] [0.63060388 0.55357203 0.03845163] [0.44642797 0.07703185 0.03845163] [0.92296815 0.36939612 0.03845163] [0.70272945 0.11309464 0.62821504] [0.88690536 0.58963482 0.62821504] [0.41036518 0.29727055 0.62821504] [0.36939612 0.44642797 0.96154837] [0.55357203 0.92296815 0.96154837] [0.07703185 0.63060388 0.96154837] [0.03606279 0.7797613 0.2948817 ] [0.2202387 0.25630148 0.2948817 ] [0.74369852 0.96393721 0.2948817 ] [0.4434212 0.07507671 0.57660253] [0.92492329 0.36834449 0.57660253] [0.63165551 0.5565788 0.57660253] [0.11008786 0.40841004 0.90993586] [0.59158996 0.70167782 0.90993586] [0.29832218 0.88991214 0.90993586] [0.77675453 0.74174337 0.2432692 ] [0.25825663 0.03501116 0.2432692 ] [0.96498884 0.22324547 0.2432692 ] [0.5565788 0.92492329 0.42339747] [0.07507671 0.63165551 0.42339747] [0.36834449 0.4434212 0.42339747] [0.22324547 0.25825663 0.7567308 ] [0.74174337 0.96498884 0.7567308 ] [0.03501116 0.77675453 0.7567308 ] [0.88991214 0.59158996 0.09006414] [0.40841004 0.29832218 0.09006414] [0.70167782 0.11008786 0.09006414] [0.1136048 0.16962682 0.4350122 ] [0.83037318 0.94397798 0.4350122 ] [0.05602202 0.8863952 0.4350122 ] [0.78027147 0.50296015 0.76834553] [0.49703985 0.27731132 0.76834553] [0.72268868 0.21972853 0.76834553] [0.44693813 0.83629349 0.10167886] [0.16370651 0.61064465 0.10167886] [0.38935535 0.55306187 0.10167886] [0.8863952 0.83037318 0.5649878 ] [0.16962682 0.05602202 0.5649878 ] [0.94397798 0.1136048 0.5649878 ] [0.55306187 0.16370651 0.89832114] [0.83629349 0.38935535 0.89832114] [0.61064465 0.44693813 0.89832114] [0.21972853 0.49703985 0.23165447] [0.50296015 0.72268868 0.23165447] [0.27731132 0.78027147 0.23165447]] cellpar = Cell([[7.8050737717703, -2.1356961850653904, 8.405103608255373e-15], [-2.052969734852707, 7.827240257298212, 1.0138141305543206e-14], [1.4173425583507813e-14, 2.6394216939577928e-14, 13.539589005512642]]) forces = [[-8.34154863e-10 -1.84311317e-09 -1.79415046e-09] [ 2.01326026e-09 1.99157283e-10 -1.79415046e-09] [-1.17910540e-09 1.64395589e-09 -1.79415046e-09] [-8.34154863e-10 -1.84311317e-09 -1.79415046e-09] [ 2.01326026e-09 1.99157283e-10 -1.79415046e-09] [-1.17910540e-09 1.64395589e-09 -1.79415046e-09] [-8.34154863e-10 -1.84311317e-09 -1.79415046e-09] [ 2.01326026e-09 1.99157283e-10 -1.79415046e-09] [-1.17910540e-09 1.64395589e-09 -1.79415046e-09] [ 8.34154863e-10 1.84311317e-09 1.79415046e-09] [-2.01326026e-09 -1.99157283e-10 1.79415046e-09] [ 1.17910540e-09 -1.64395589e-09 1.79415046e-09] [ 8.34154863e-10 1.84311317e-09 1.79415046e-09] [-2.01326026e-09 -1.99157283e-10 1.79415046e-09] [ 1.17910540e-09 -1.64395589e-09 1.79415046e-09] [ 8.34154863e-10 1.84311317e-09 1.79415046e-09] [-2.01326026e-09 -1.99157283e-10 1.79415046e-09] [ 1.17910540e-09 -1.64395589e-09 1.79415046e-09] [-9.28876224e-09 2.57999586e-09 1.53259284e-09] [ 2.41003916e-09 -9.33430200e-09 1.53259284e-09] [ 6.87872308e-09 6.75430614e-09 1.53259284e-09] [-9.28876224e-09 2.57999586e-09 1.53259284e-09] [ 2.41003916e-09 -9.33430200e-09 1.53259284e-09] [ 6.87872308e-09 6.75430614e-09 1.53259284e-09] [-9.28876224e-09 2.57999586e-09 1.53259284e-09] [ 2.41003916e-09 -9.33430200e-09 1.53259284e-09] [ 6.87872308e-09 6.75430614e-09 1.53259284e-09] [ 9.28876224e-09 -2.57999586e-09 -1.53259284e-09] [-2.41003916e-09 9.33430200e-09 -1.53259284e-09] [-6.87872308e-09 -6.75430614e-09 -1.53259284e-09] [ 9.28876224e-09 -2.57999586e-09 -1.53259284e-09] [-2.41003916e-09 9.33430200e-09 -1.53259284e-09] [-6.87872308e-09 -6.75430614e-09 -1.53259284e-09] [ 9.28876224e-09 -2.57999586e-09 -1.53259284e-09] [-2.41003916e-09 9.33430200e-09 -1.53259284e-09] [-6.87872308e-09 -6.75430614e-09 -1.53259284e-09] [ 2.00624063e-09 -1.00490373e-08 -2.93111448e-09] [ 7.69960129e-09 6.76197401e-09 -2.93111448e-09] [-9.70584192e-09 3.28706331e-09 -2.93111448e-09] [ 2.00624063e-09 -1.00490373e-08 -2.93111448e-09] [ 7.69960129e-09 6.76197401e-09 -2.93111448e-09] [-9.70584192e-09 3.28706331e-09 -2.93111448e-09] [ 2.00624063e-09 -1.00490373e-08 -2.93111448e-09] [ 7.69960129e-09 6.76197401e-09 -2.93111448e-09] [-9.70584192e-09 3.28706331e-09 -2.93111448e-09] [-2.00624063e-09 1.00490373e-08 2.93111448e-09] [-7.69960129e-09 -6.76197401e-09 2.93111448e-09] [ 9.70584192e-09 -3.28706331e-09 2.93111448e-09] [-2.00624063e-09 1.00490373e-08 2.93111448e-09] [-7.69960129e-09 -6.76197401e-09 2.93111448e-09] [ 9.70584192e-09 -3.28706331e-09 2.93111448e-09] [-2.00624063e-09 1.00490373e-08 2.93111448e-09] [-7.69960129e-09 -6.76197401e-09 2.93111448e-09] [ 9.70584192e-09 -3.28706331e-09 2.93111448e-09] [-2.73710824e-09 2.28123426e-09 -1.98289217e-09] [-6.07052703e-10 -3.51102240e-09 -1.98289217e-09] [ 3.34416094e-09 1.22978814e-09 -1.98289217e-09] [-2.73710824e-09 2.28123426e-09 -1.98289217e-09] [-6.07052703e-10 -3.51102240e-09 -1.98289217e-09] [ 3.34416094e-09 1.22978814e-09 -1.98289217e-09] [-2.73710824e-09 2.28123426e-09 -1.98289217e-09] [-6.07052703e-10 -3.51102240e-09 -1.98289217e-09] [ 3.34416094e-09 1.22978814e-09 -1.98289217e-09] [ 2.73710824e-09 -2.28123426e-09 1.98289217e-09] [ 6.07052703e-10 3.51102240e-09 1.98289217e-09] [-3.34416094e-09 -1.22978814e-09 1.98289217e-09] [ 2.73710824e-09 -2.28123426e-09 1.98289217e-09] [ 6.07052703e-10 3.51102240e-09 1.98289217e-09] [-3.34416094e-09 -1.22978814e-09 1.98289217e-09] [ 2.73710824e-09 -2.28123426e-09 1.98289217e-09] [ 6.07052703e-10 3.51102240e-09 1.98289217e-09] [-3.34416094e-09 -1.22978814e-09 1.98289217e-09] [-3.65016534e-10 -3.50396108e-09 -9.96781993e-10] [ 3.21702758e-09 1.43586695e-09 -9.96781993e-10] [-2.85201105e-09 2.06809413e-09 -9.96781993e-10] [-3.65016534e-10 -3.50396108e-09 -9.96781993e-10] [ 3.21702758e-09 1.43586695e-09 -9.96781993e-10] [-2.85201105e-09 2.06809413e-09 -9.96781993e-10] [-3.65016534e-10 -3.50396108e-09 -9.96781993e-10] [ 3.21702758e-09 1.43586695e-09 -9.96781993e-10] [-2.85201105e-09 2.06809413e-09 -9.96781993e-10] [ 3.65016534e-10 3.50396108e-09 9.96781993e-10] [-3.21702758e-09 -1.43586695e-09 9.96781993e-10] [ 2.85201105e-09 -2.06809413e-09 9.96781993e-10] [ 3.65016534e-10 3.50396108e-09 9.96781993e-10] [-3.21702758e-09 -1.43586695e-09 9.96781993e-10] [ 2.85201105e-09 -2.06809413e-09 9.96781993e-10] [ 3.65016534e-10 3.50396108e-09 9.96781993e-10] [-3.21702758e-09 -1.43586695e-09 9.96781993e-10] [ 2.85201105e-09 -2.06809413e-09 9.96781993e-10] [-4.81940947e-09 -1.17016619e-09 4.62336000e-09] [ 3.42309838e-09 -3.58864794e-09 4.62336000e-09] [ 1.39631109e-09 4.75881413e-09 4.62336000e-09] [-4.81940947e-09 -1.17016619e-09 4.62336000e-09] [ 3.42309838e-09 -3.58864794e-09 4.62336000e-09] [ 1.39631109e-09 4.75881413e-09 4.62336000e-09] [-4.81940947e-09 -1.17016619e-09 4.62336000e-09] [ 3.42309838e-09 -3.58864794e-09 4.62336000e-09] [ 1.39631109e-09 4.75881413e-09 4.62336000e-09] [ 4.81940947e-09 1.17016619e-09 -4.62336000e-09] [-3.42309838e-09 3.58864794e-09 -4.62336000e-09] [-1.39631109e-09 -4.75881413e-09 -4.62336000e-09] [ 4.81940947e-09 1.17016619e-09 -4.62336000e-09] [-3.42309838e-09 3.58864794e-09 -4.62336000e-09] [-1.39631109e-09 -4.75881413e-09 -4.62336000e-09] [ 4.81940947e-09 1.17016619e-09 -4.62336000e-09] [-3.42309838e-09 3.58864794e-09 -4.62336000e-09] [-1.39631109e-09 -4.75881413e-09 -4.62336000e-09] [ 3.16294541e-09 7.39953531e-10 4.73048140e-09] [-2.22229126e-09 2.36921431e-09 4.73048140e-09] [-9.40654148e-10 -3.10916784e-09 4.73048140e-09] [ 3.16294541e-09 7.39953531e-10 4.73048140e-09] [-2.22229126e-09 2.36921431e-09 4.73048140e-09] [-9.40654148e-10 -3.10916784e-09 4.73048140e-09] [ 3.16294541e-09 7.39953531e-10 4.73048140e-09] [-2.22229126e-09 2.36921431e-09 4.73048140e-09] [-9.40654148e-10 -3.10916784e-09 4.73048140e-09] [-3.16294541e-09 -7.39953531e-10 -4.73048140e-09] [ 2.22229126e-09 -2.36921431e-09 -4.73048140e-09] [ 9.40654148e-10 3.10916784e-09 -4.73048140e-09] [-3.16294541e-09 -7.39953531e-10 -4.73048140e-09] [ 2.22229126e-09 -2.36921431e-09 -4.73048140e-09] [ 9.40654148e-10 3.10916784e-09 -4.73048140e-09] [-3.16294541e-09 -7.39953531e-10 -4.73048140e-09] [ 2.22229126e-09 -2.36921431e-09 -4.73048140e-09] [ 9.40654148e-10 3.10916784e-09 -4.73048140e-09] [ 1.15311832e-09 8.81520249e-11 2.23487110e-10] [-6.52901051e-10 9.54553743e-10 2.23487110e-10] [-5.00217265e-10 -1.04270577e-09 2.23487110e-10] [ 1.15311832e-09 8.81520249e-11 2.23487110e-10] [-6.52901051e-10 9.54553743e-10 2.23487110e-10] [-5.00217265e-10 -1.04270577e-09 2.23487110e-10] [ 1.15311832e-09 8.81520249e-11 2.23487110e-10] [-6.52901051e-10 9.54553743e-10 2.23487110e-10] [-5.00217265e-10 -1.04270577e-09 2.23487110e-10] [-1.15311832e-09 -8.81520249e-11 -2.23487110e-10] [ 6.52901051e-10 -9.54553743e-10 -2.23487110e-10] [ 5.00217265e-10 1.04270577e-09 -2.23487110e-10] [-1.15311832e-09 -8.81520249e-11 -2.23487110e-10] [ 6.52901051e-10 -9.54553743e-10 -2.23487110e-10] [ 5.00217265e-10 1.04270577e-09 -2.23487110e-10] [-1.15311832e-09 -8.81520249e-11 -2.23487110e-10] [ 6.52901051e-10 -9.54553743e-10 -2.23487110e-10] [ 5.00217265e-10 1.04270577e-09 -2.23487110e-10] [-6.67316559e-10 -9.87835460e-10 -3.46304853e-09] [ 1.18914888e-09 -8.39953622e-11 -3.46304853e-09] [-5.21832324e-10 1.07183082e-09 -3.46304853e-09] [-6.67316559e-10 -9.87835460e-10 -3.46304853e-09] [ 1.18914888e-09 -8.39953622e-11 -3.46304853e-09] [-5.21832324e-10 1.07183082e-09 -3.46304853e-09] [-6.67316559e-10 -9.87835460e-10 -3.46304853e-09] [ 1.18914888e-09 -8.39953622e-11 -3.46304853e-09] [-5.21832324e-10 1.07183082e-09 -3.46304853e-09] [ 6.67316559e-10 9.87835460e-10 3.46304853e-09] [-1.18914888e-09 8.39953622e-11 3.46304853e-09] [ 5.21832324e-10 -1.07183082e-09 3.46304853e-09] [ 6.67316559e-10 9.87835460e-10 3.46304853e-09] [-1.18914888e-09 8.39953622e-11 3.46304853e-09] [ 5.21832324e-10 -1.07183082e-09 3.46304853e-09] [ 6.67316559e-10 9.87835460e-10 3.46304853e-09] [-1.18914888e-09 8.39953622e-11 3.46304853e-09] [ 5.21832324e-10 -1.07183082e-09 3.46304853e-09] [-2.51953337e-09 5.46651943e-09 -1.36979318e-09] [-3.47437801e-09 -4.91523961e-09 -1.36979318e-09] [ 5.99391138e-09 -5.51279811e-10 -1.36979318e-09] [-2.51953337e-09 5.46651943e-09 -1.36979318e-09] [-3.47437801e-09 -4.91523961e-09 -1.36979318e-09] [ 5.99391138e-09 -5.51279811e-10 -1.36979318e-09] [-2.51953337e-09 5.46651943e-09 -1.36979318e-09] [-3.47437801e-09 -4.91523961e-09 -1.36979318e-09] [ 5.99391138e-09 -5.51279811e-10 -1.36979318e-09] [ 2.51953337e-09 -5.46651943e-09 1.36979318e-09] [ 3.47437801e-09 4.91523961e-09 1.36979318e-09] [-5.99391138e-09 5.51279811e-10 1.36979318e-09] [ 2.51953337e-09 -5.46651943e-09 1.36979318e-09] [ 3.47437801e-09 4.91523961e-09 1.36979318e-09] [-5.99391138e-09 5.51279811e-10 1.36979318e-09] [ 2.51953337e-09 -5.46651943e-09 1.36979318e-09] [ 3.47437801e-09 4.91523961e-09 1.36979318e-09] [-5.99391138e-09 5.51279811e-10 1.36979318e-09] [-6.60697643e-12 -3.80112981e-10 5.21597107e-09] [ 3.32490986e-10 1.84334681e-10 5.21597107e-09] [-3.25884009e-10 1.95778300e-10 5.21597107e-09] [-6.60697643e-12 -3.80112981e-10 5.21597107e-09] [ 3.32490986e-10 1.84334681e-10 5.21597107e-09] [-3.25884009e-10 1.95778300e-10 5.21597107e-09] [-6.60697643e-12 -3.80112981e-10 5.21597107e-09] [ 3.32490986e-10 1.84334681e-10 5.21597107e-09] [-3.25884009e-10 1.95778300e-10 5.21597107e-09] [ 6.60697643e-12 3.80112981e-10 -5.21597107e-09] [-3.32490986e-10 -1.84334681e-10 -5.21597107e-09] [ 3.25884009e-10 -1.95778300e-10 -5.21597107e-09] [ 6.60697643e-12 3.80112981e-10 -5.21597107e-09] [-3.32490986e-10 -1.84334681e-10 -5.21597107e-09] [ 3.25884009e-10 -1.95778300e-10 -5.21597107e-09] [ 6.60697643e-12 3.80112981e-10 -5.21597107e-09] [-3.32490986e-10 -1.84334681e-10 -5.21597107e-09] [ 3.25884009e-10 -1.95778300e-10 -5.21597107e-09] [ 9.35317300e-10 2.09711061e-09 -7.14852049e-10] [-2.28380972e-09 -2.38546764e-10 -7.14852049e-10] [ 1.34849241e-09 -1.85856385e-09 -7.14852049e-10] [ 9.35317300e-10 2.09711061e-09 -7.14852049e-10] [-2.28380972e-09 -2.38546764e-10 -7.14852049e-10] [ 1.34849241e-09 -1.85856385e-09 -7.14852049e-10] [ 9.35317300e-10 2.09711061e-09 -7.14852049e-10] [-2.28380972e-09 -2.38546764e-10 -7.14852049e-10] [ 1.34849241e-09 -1.85856385e-09 -7.14852049e-10] [-9.35317300e-10 -2.09711061e-09 7.14852049e-10] [ 2.28380972e-09 2.38546764e-10 7.14852049e-10] [-1.34849241e-09 1.85856385e-09 7.14852049e-10] [-9.35317300e-10 -2.09711061e-09 7.14852049e-10] [ 2.28380972e-09 2.38546764e-10 7.14852049e-10] [-1.34849241e-09 1.85856385e-09 7.14852049e-10] [-9.35317300e-10 -2.09711061e-09 7.14852049e-10] [ 2.28380972e-09 2.38546764e-10 7.14852049e-10] [-1.34849241e-09 1.85856385e-09 7.14852049e-10]] stress = [-2.04739294e-12 -2.04739294e-12 1.79123733e-10 -1.86301622e-24 -1.05944821e-24 1.47500611e-25] energy per atom = -30.924482973399662 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0