element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF216_69_himn3p_f2mp Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.7678', '0.77069193', '1.0163498', '0.30258737', '0.14901072', '0.81312348', '0.11580757', '0.30035649', '0.91112624', '0.39011746', '0.68350519', '0.84874492', '0.31836228', '0.80138639', '0.31809018', '0.80381751', '0.92508985', '0.37370542', '0.73399681', '0.92491515', '0.35608132', '0.88131546', '0.87530517', '0.38693959', '0.80936779'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.30258737 0. ] [0. 0. 0.14901072] [0. 0.81312348 0.11580757] [0.84874492 0. 0.31836228] [0.80138639 0.81809018 0.30381751] [0.92508985 0.37370542 0.73399681] [0.92491515 0.35608132 0.88131546] [0.25 0.25 0.25 ] [0. 0.30035649 0.91112624] [0. 0.39011746 0.68350519] [0.87530517 0.38693959 0.80936779]] spacegroup = 69 cell = [[17.7678, 0, 0], [0, 13.6935, 0], [0, 0, 18.0583]] ========================================= Step Time Energy fmax BFGS: 0 01:41:51 -908.786864 23.417107 BFGS: 1 01:45:11 -1007.493191 22.459077 BFGS: 2 01:47:01 -1104.503445 17.463549 BFGS: 3 01:47:30 -1182.573175 22.238494 BFGS: 4 01:48:17 -1255.940460 18.561438 BFGS: 5 01:48:36 -1309.966023 13.197023 BFGS: 6 01:48:40 -1351.840114 11.798419 BFGS: 7 01:48:59 -1385.565293 9.529220 BFGS: 8 01:49:13 -1411.467844 6.104686 BFGS: 9 01:49:17 -1427.720004 5.580552 BFGS: 10 01:49:32 -1438.623386 4.084085 BFGS: 11 01:49:34 -1444.004324 3.678208 BFGS: 12 01:49:39 -1447.698201 4.206682 BFGS: 13 01:49:43 -1451.177396 4.566347 BFGS: 14 01:49:52 -1454.798394 4.840577 BFGS: 15 01:49:55 -1458.533656 5.062792 BFGS: 16 01:49:56 -1462.354990 5.248932 BFGS: 17 01:49:59 -1466.234130 5.407063 BFGS: 18 01:50:02 -1470.147608 5.539652 BFGS: 19 01:50:08 -1474.088942 5.655716 BFGS: 20 01:50:11 -1478.056885 5.759979 BFGS: 21 01:50:18 -1482.050036 5.855449 BFGS: 22 01:50:23 -1486.064859 5.940980 BFGS: 23 01:50:31 -1490.096574 6.022669 BFGS: 24 01:50:34 -1494.133910 6.600197 BFGS: 25 01:50:36 -1498.165989 7.339797 BFGS: 26 01:50:48 -1502.177480 8.086859 BFGS: 27 01:50:54 -1506.157752 8.830311 BFGS: 28 01:50:58 -1510.088770 9.559276 BFGS: 29 01:51:01 -1513.956350 10.278729 BFGS: 30 01:51:15 -1517.741149 10.994893 BFGS: 31 01:51:34 -1521.443808 11.695427 BFGS: 32 01:51:40 -1525.070778 12.388981 BFGS: 33 01:51:49 -1528.640638 13.080881 BFGS: 34 01:52:03 -1532.177843 13.769722 BFGS: 35 01:52:17 -1535.712133 14.465085 BFGS: 36 01:52:26 -1539.274635 15.162200 BFGS: 37 01:52:30 -1542.890746 15.886798 BFGS: 38 01:52:37 -1546.579961 16.638932 BFGS: 39 01:52:40 -1550.331640 17.430556 BFGS: 40 01:52:44 -1554.089906 18.273252 BFGS: 41 01:52:46 -1557.861387 19.163001 BFGS: 42 01:52:48 -1561.650372 20.121548 BFGS: 43 01:52:55 -1565.453698 21.131901 BFGS: 44 01:53:01 -1569.264119 22.227075 BFGS: 45 01:53:06 -1573.078364 23.360654 BFGS: 46 01:53:10 -1576.899246 24.591056 BFGS: 47 01:53:14 -1580.704320 25.832043 BFGS: 48 01:53:17 -1584.477467 27.186489 BFGS: 49 01:53:26 -1588.189848 28.344627 BFGS: 50 01:53:31 -1591.838354 29.934863 BFGS: 51 01:53:37 -1595.341078 30.238062 BFGS: 52 01:53:40 -1598.785449 32.965445 BFGS: 53 01:53:43 -1602.032735 32.192597 BFGS: 54 01:53:45 -1605.264083 33.658973 BFGS: 55 01:53:47 -1608.447298 33.711540 BFGS: 56 01:53:48 -1611.654359 34.083894 BFGS: 57 01:53:49 -1614.888643 34.101868 BFGS: 58 01:54:01 -1618.166507 34.111816 BFGS: 59 01:54:13 -1621.485658 34.000131 BFGS: 60 01:54:14 -1624.847914 33.849119 BFGS: 61 01:54:16 -1628.263713 33.632938 BFGS: 62 01:54:21 -1631.726824 33.360320 BFGS: 63 01:54:23 -1635.241821 33.065376 BFGS: 64 01:54:27 -1638.808678 32.722514 BFGS: 65 01:54:29 -1642.425379 32.356223 BFGS: 66 01:54:32 -1646.088600 31.966005 BFGS: 67 01:54:38 -1649.789958 31.562287 BFGS: 68 01:54:45 -1653.522050 31.307841 BFGS: 69 01:54:47 -1657.274059 31.537354 BFGS: 70 01:54:49 -1661.040725 31.756400 BFGS: 71 01:54:54 -1664.818079 31.962710 BFGS: 72 01:54:58 -1668.601916 32.159841 BFGS: 73 01:55:10 -1672.389728 32.346407 BFGS: 74 01:55:14 -1676.180011 32.524391 BFGS: 75 01:55:18 -1679.970315 32.693925 BFGS: 76 01:55:19 -1683.762095 32.854650 BFGS: 77 01:55:22 -1687.554096 33.009720 BFGS: 78 01:55:26 -1691.340073 33.152891 BFGS: 79 01:55:28 -1695.117357 33.295594 BFGS: 80 01:55:31 -1698.888734 33.424600 BFGS: 81 01:55:37 -1702.651071 33.553084 BFGS: 82 01:55:44 -1706.408052 33.667408 BFGS: 83 01:55:47 -1710.159663 33.779827 BFGS: 84 01:55:51 -1713.905803 33.879179 BFGS: 85 01:55:56 -1717.647634 33.974670 BFGS: 86 01:55:58 -1721.385779 34.059000 BFGS: 87 01:56:04 -1725.124033 34.136050 BFGS: 88 01:56:11 -1728.858941 34.200363 BFGS: 89 01:56:13 -1732.592814 34.257590 BFGS: 90 01:56:18 -1736.324894 34.303043 BFGS: 91 01:56:21 -1740.057536 34.337245 BFGS: 92 01:56:22 -1743.788897 34.361779 BFGS: 93 01:56:24 -1747.521901 34.370334 BFGS: 94 01:56:30 -1751.252740 34.372873 BFGS: 95 01:56:34 -1754.987192 34.352516 BFGS: 96 01:56:37 -1758.715229 34.335385 BFGS: 97 01:56:44 -1762.449145 34.277859 BFGS: 98 01:56:59 -1766.171125 34.247058 BFGS: 99 01:57:02 -1769.901519 34.150216 BFGS: 100 01:57:04 -1773.608526 34.595381 BFGS: 101 01:57:06 -1777.334940 35.533285 BFGS: 102 01:57:09 -1781.036249 36.447675 BFGS: 103 01:57:10 -1784.752783 37.399203 BFGS: 104 01:57:13 -1788.457377 38.350135 BFGS: 105 01:57:17 -1792.168471 39.335424 BFGS: 106 01:57:18 -1795.878897 40.338759 BFGS: 107 01:57:19 -1799.594094 41.372723 BFGS: 108 01:57:33 -1803.311115 42.431869 BFGS: 109 01:57:38 -1807.032699 43.516797 BFGS: 110 01:57:51 -1810.757022 44.624600 BFGS: 111 01:57:56 -1814.485928 45.750608 BFGS: 112 01:57:57 -1818.217956 46.888196 BFGS: 113 01:58:00 -1821.954965 48.021482 BFGS: 114 01:58:07 -1825.697232 49.137018 BFGS: 115 01:58:11 -1829.450175 50.209421 BFGS: 116 01:58:14 -1833.220734 51.219898 BFGS: 117 01:58:16 -1837.027753 52.140994 BFGS: 118 01:58:17 -1840.881907 52.997338 BFGS: 119 01:58:19 -1844.809866 53.761411 BFGS: 120 01:58:20 -1848.805860 54.501650 BFGS: 121 01:58:23 -1852.880712 55.177106 BFGS: 122 01:58:24 -1856.989834 55.861962 BFGS: 123 01:58:30 -1861.101870 56.532528 BFGS: 124 01:58:31 -1865.212839 57.176208 BFGS: 125 01:58:34 -1869.319967 57.792428 BFGS: 126 01:58:37 -1873.415768 58.371578 BFGS: 127 01:58:37 -1877.493783 58.919107 BFGS: 128 01:58:39 -1881.556843 59.426356 BFGS: 129 01:58:41 -1885.602194 59.909810 BFGS: 130 01:58:44 -1889.639511 60.349211 BFGS: 131 01:58:45 -1893.662200 60.779415 BFGS: 132 01:58:46 -1897.685924 61.156226 BFGS: 133 01:58:47 -1901.697122 61.542818 BFGS: 134 01:58:51 -1905.716958 61.859640 BFGS: 135 01:58:52 -1909.725953 62.196327 BFGS: 136 01:58:57 -1913.745805 62.455916 BFGS: 137 01:58:58 -1917.759848 62.724284 BFGS: 138 01:58:59 -1921.783514 62.920448 BFGS: 139 01:59:01 -1925.807774 63.106748 BFGS: 140 01:59:03 -1929.842062 63.225033 BFGS: 141 01:59:05 -1933.879984 63.317604 BFGS: 142 01:59:07 -1937.929863 63.342603 BFGS: 143 01:59:08 -1941.996145 63.331447 BFGS: 144 01:59:10 -1946.080298 63.255507 BFGS: 145 01:59:12 -1950.193282 63.137906 BFGS: 146 01:59:15 -1954.331891 62.964754 BFGS: 147 01:59:18 -1958.501187 62.758039 BFGS: 148 01:59:19 -1962.692238 62.509304 BFGS: 149 01:59:20 -1966.910745 62.231054 BFGS: 150 01:59:22 -1971.131666 61.936615 BFGS: 151 01:59:23 -1975.370728 61.596560 BFGS: 152 01:59:25 -1979.628399 61.229728 BFGS: 153 01:59:27 -1983.916148 60.821981 BFGS: 154 01:59:28 -1988.225590 60.390006 BFGS: 155 01:59:31 -1992.570304 59.925002 BFGS: 156 01:59:33 -1996.925954 59.443909 BFGS: 157 01:59:33 -2001.338581 58.931875 BFGS: 158 01:59:33 -2005.838826 58.386429 BFGS: 159 01:59:35 -2010.503727 57.799359 BFGS: 160 01:59:36 -2015.407783 57.150785 BFGS: 161 01:59:38 -2020.704049 56.468724 BFGS: 162 01:59:39 -2026.488971 55.648759 BFGS: 163 01:59:43 -2033.027297 54.898691 BFGS: 164 01:59:54 -2040.471679 53.664358 BFGS: 165 01:59:57 -2050.130215 54.211392 BFGS: 166 01:59:58 -2059.743961 53.818244 BFGS: 167 02:00:01 -2072.073919 52.665166 BFGS: 168 02:00:03 -2088.063931 51.156800 BFGS: 169 02:00:04 -2109.226143 49.424763 BFGS: 170 02:00:08 -2136.955084 47.693909 BFGS: 171 02:00:19 -2172.203054 45.958201 BFGS: 172 02:00:26 -2216.291135 45.182713 BFGS: 173 02:00:28 -2263.193566 46.216150 BFGS: 174 02:00:30 -2310.989459 45.906889 BFGS: 175 02:00:32 -2343.236126 43.323330 BFGS: 176 02:00:38 -2381.149133 48.945893 BFGS: 177 02:00:45 -2417.624652 49.230213 BFGS: 178 02:00:49 -2445.058022 49.811521 BFGS: 179 02:00:50 -2470.384506 50.085210 BFGS: 180 02:00:51 -2492.197700 50.155309 BFGS: 181 02:00:52 -2513.082619 50.174734 BFGS: 182 02:00:53 -2532.744872 50.141177 BFGS: 183 02:00:54 -2551.866965 50.001707 BFGS: 184 02:00:57 -2570.350053 49.863312 BFGS: 185 02:00:59 -2588.441179 49.551659 BFGS: 186 02:01:00 -2605.952622 49.280161 BFGS: 187 02:01:01 -2623.103042 48.745455 BFGS: 188 02:01:03 -2639.506446 48.341143 BFGS: 189 02:01:04 -2655.467017 47.593017 BFGS: 190 02:01:06 -2670.440747 47.069995 BFGS: 191 02:01:07 -2684.845332 46.194742 BFGS: 192 02:01:09 -2698.049658 45.551130 BFGS: 193 02:01:09 -2710.443925 44.706155 BFGS: 194 02:01:12 -2721.674755 43.997951 BFGS: 195 02:01:14 -2732.019672 43.236155 BFGS: 196 02:01:17 -2741.435636 42.549394 BFGS: 197 02:01:17 -2750.139257 41.859026 BFGS: 198 02:01:19 -2758.202975 41.209127 BFGS: 199 02:01:20 -2765.769761 40.563531 BFGS: 200 02:01:21 -2772.901773 39.934379 BFGS: 201 02:01:23 -2779.691127 39.305131 BFGS: 202 02:01:23 -2786.189304 38.678024 BFGS: 203 02:01:24 -2792.445633 38.049625 BFGS: 204 02:01:27 -2798.500994 37.418494 BFGS: 205 02:01:31 -2804.332618 36.788831 BFGS: 206 02:01:33 -2809.962208 36.167500 BFGS: 207 02:01:38 -2815.435004 35.547726 BFGS: 208 02:01:44 -2820.782482 34.936038 BFGS: 209 02:01:47 -2826.046116 34.328046 BFGS: 210 02:01:49 -2831.251975 33.725911 BFGS: 211 02:01:50 -2836.429322 33.127388 BFGS: 212 02:01:52 -2841.596682 32.532784 BFGS: 213 02:01:54 -2846.769841 31.941627 BFGS: 214 02:01:56 -2851.953907 31.355358 BFGS: 215 02:01:57 -2857.147123 30.776191 BFGS: 216 02:01:59 -2862.354886 30.199231 BFGS: 217 02:02:03 -2867.583538 29.623593 BFGS: 218 02:02:08 -2872.837371 29.049452 BFGS: 219 02:02:12 -2878.119745 28.477698 BFGS: 220 02:02:14 -2883.432607 27.909238 BFGS: 221 02:02:18 -2888.777328 27.345159 BFGS: 222 02:02:19 -2894.154261 26.786540 BFGS: 223 02:02:22 -2899.563330 26.234524 BFGS: 224 02:02:28 -2905.003637 25.690248 BFGS: 225 02:02:36 -2910.473911 25.154858 BFGS: 226 02:02:38 -2915.972521 24.629468 BFGS: 227 02:02:42 -2921.502076 24.115010 BFGS: 228 02:02:45 -2927.052366 23.612606 BFGS: 229 02:02:55 -2932.623093 23.123029 BFGS: 230 02:02:57 -2938.208663 22.647425 BFGS: 231 02:03:00 -2943.808168 22.186082 BFGS: 232 02:03:01 -2949.419587 21.741009 BFGS: 233 02:03:02 -2955.038734 21.309588 BFGS: 234 02:03:03 -2960.658358 20.893515 BFGS: 235 02:03:04 -2966.280851 20.492054 BFGS: 236 02:03:04 -2971.899851 20.105469 BFGS: 237 02:03:08 -2977.519189 19.732204 BFGS: 238 02:03:10 -2983.130603 19.372777 BFGS: 239 02:03:11 -2988.741312 19.025141 BFGS: 240 02:03:12 -2994.349106 18.687339 BFGS: 241 02:03:13 -2999.954886 18.359878 BFGS: 242 02:03:13 -3005.553877 18.043854 BFGS: 243 02:03:14 -3011.153362 17.729821 BFGS: 244 02:03:16 -3016.748777 17.772187 BFGS: 245 02:03:18 -3022.347695 17.963609 BFGS: 246 02:03:24 -3027.944686 18.188641 BFGS: 247 02:03:25 -3033.550047 18.460398 BFGS: 248 02:03:28 -3039.132418 18.772646 BFGS: 249 02:03:30 -3044.677097 19.142394 BFGS: 250 02:03:31 -3050.171376 19.555674 BFGS: 251 02:03:32 -3055.634957 20.040912 BFGS: 252 02:03:33 -3061.050190 20.616419 BFGS: 253 02:03:41 -3066.443102 21.832910 BFGS: 254 02:03:44 -3071.791276 22.938796 BFGS: 255 02:03:46 -3077.127594 24.224754 BFGS: 256 02:03:47 -3082.420921 25.410712 BFGS: 257 02:03:48 -3087.690035 26.731382 BFGS: 258 02:03:49 -3092.914266 27.981083 BFGS: 259 02:03:50 -3098.096752 29.309375 BFGS: 260 02:03:52 -3103.217893 30.570114 BFGS: 261 02:03:53 -3108.259448 31.864599 BFGS: 262 02:03:54 -3113.185374 33.022453 BFGS: 263 02:03:57 -3117.969553 34.155727 BFGS: 264 02:03:58 -3122.573572 35.096810 BFGS: 265 02:03:59 -3126.978376 35.959997 BFGS: 266 02:04:00 -3131.163887 36.600021 BFGS: 267 02:04:02 -3135.135125 37.159343 BFGS: 268 02:04:03 -3138.898950 37.513276 BFGS: 269 02:04:07 -3142.480317 37.834210 BFGS: 270 02:04:08 -3145.895875 37.979406 BFGS: 271 02:04:09 -3149.173913 38.161063 BFGS: 272 02:04:10 -3152.327723 38.180221 BFGS: 273 02:04:12 -3155.385418 38.286375 BFGS: 274 02:04:18 -3158.360118 38.234835 BFGS: 275 02:04:20 -3161.273172 38.308775 BFGS: 276 02:04:22 -3164.133788 38.223682 BFGS: 277 02:04:23 -3166.961773 38.453286 BFGS: 278 02:04:26 -3169.762903 38.689421 BFGS: 279 02:04:31 -3172.554533 38.938118 BFGS: 280 02:04:37 -3175.341392 39.180022 BFGS: 281 02:04:44 -3178.130572 39.420555 BFGS: 282 02:04:46 -3180.952645 39.660293 BFGS: 283 02:04:47 -3183.844871 39.907135 BFGS: 284 02:04:48 -3186.848127 40.159116 BFGS: 285 02:04:50 -3190.015280 40.439075 BFGS: 286 02:04:53 -3193.407435 40.733602 BFGS: 287 02:04:56 -3197.100079 41.085555 BFGS: 288 02:04:58 -3201.180487 41.456458 BFGS: 289 02:04:59 -3205.734797 41.934585 BFGS: 290 02:05:01 -3210.841728 42.405625 BFGS: 291 02:05:02 -3216.525607 43.068221 BFGS: 292 02:05:03 -3222.752279 43.552660 BFGS: 293 02:05:04 -3229.182710 45.019341 BFGS: 294 02:05:06 -3235.492609 45.689136 BFGS: 295 02:05:08 -3240.854466 46.170987 BFGS: 296 02:05:10 -3245.322810 46.493910 BFGS: 297 02:05:11 -3249.229537 46.701120 BFGS: 298 02:05:12 -3252.816287 46.825947 BFGS: 299 02:05:13 -3256.211991 46.882074 BFGS: 300 02:05:15 -3259.486029 46.888212 BFGS: 301 02:05:17 -3262.672468 46.848668 BFGS: 302 02:05:19 -3265.789508 46.778430 BFGS: 303 02:05:20 -3268.840184 46.674011 BFGS: 304 02:05:21 -3271.823024 46.551152 BFGS: 305 02:05:22 -3274.724942 46.396759 BFGS: 306 02:05:23 -3277.536301 46.235377 BFGS: 307 02:05:24 -3280.236206 46.037608 BFGS: 308 02:05:25 -3282.820651 45.850875 BFGS: 309 02:05:26 -3285.269958 45.613178 BFGS: 310 02:05:29 -3287.599798 45.418340 BFGS: 311 02:05:40 -3289.792383 45.143978 BFGS: 312 02:05:45 -3291.886212 44.955135 BFGS: 313 02:05:46 -3293.859056 44.661677 BFGS: 314 02:05:47 -3295.757188 44.464847 BFGS: 315 02:05:48 -3297.560594 44.187985 BFGS: 316 02:05:51 -3299.303492 43.970546 BFGS: 317 02:05:54 -3300.978528 43.717185 BFGS: 318 02:05:56 -3302.605487 43.492056 BFGS: 319 02:06:05 -3304.184540 43.255184 BFGS: 320 02:06:06 -3305.726387 43.031490 BFGS: 321 02:06:07 -3307.232814 42.808097 BFGS: 322 02:06:08 -3308.710486 42.594427 BFGS: 323 02:06:09 -3310.161524 42.383056 BFGS: 324 02:06:18 -3311.590214 42.178583 BFGS: 325 02:06:26 -3312.998230 41.978956 BFGS: 326 02:06:30 -3314.388491 41.784840 BFGS: 327 02:06:32 -3315.762701 41.594716 BFGS: 328 02:06:33 -3317.122508 41.410608 BFGS: 329 02:06:35 -3318.469056 41.230796 BFGS: 330 02:06:38 -3319.803952 41.056147 BFGS: 331 02:06:39 -3321.128048 40.885572 BFGS: 332 02:06:41 -3322.442672 40.717513 BFGS: 333 02:06:43 -3323.748117 40.555689 BFGS: 334 02:06:45 -3325.045421 40.398062 BFGS: 335 02:06:47 -3326.335086 40.243778 BFGS: 336 02:06:49 -3327.617862 40.093371 BFGS: 337 02:06:51 -3328.894142 39.946177 BFGS: 338 02:06:53 -3330.164527 39.802508 BFGS: 339 02:06:54 -3331.429337 39.661834 BFGS: 340 02:06:56 -3332.689061 39.524370 BFGS: 341 02:06:58 -3333.943963 39.389665 BFGS: 342 02:07:00 -3335.194446 39.257895 BFGS: 343 02:07:18 -3336.440727 39.128659 BFGS: 344 02:07:20 -3337.683145 39.002112 BFGS: 345 02:07:23 -3338.921878 38.877891 BFGS: 346 02:07:24 -3340.157215 38.756138 BFGS: 347 02:07:28 -3341.389302 38.636522 BFGS: 348 02:07:28 -3342.618387 38.519174 BFGS: 349 02:07:29 -3343.844591 38.403789 BFGS: 350 02:07:30 -3345.068129 38.290492 BFGS: 351 02:07:30 -3346.289102 38.179001 BFGS: 352 02:07:31 -3347.507695 38.069434 BFGS: 353 02:07:31 -3348.723993 37.961529 BFGS: 354 02:07:32 -3349.938158 37.855400 BFGS: 355 02:07:33 -3351.150259 37.750802 BFGS: 356 02:07:33 -3352.360439 37.647845 BFGS: 357 02:07:33 -3353.568756 37.546300 BFGS: 358 02:07:35 -3354.775333 37.446271 BFGS: 359 02:07:36 -3355.980220 37.347547 BFGS: 360 02:07:37 -3357.183525 37.250227 BFGS: 361 02:07:40 -3358.385287 37.154112 BFGS: 362 02:07:43 -3359.585603 37.059297 BFGS: 363 02:07:45 -3360.784504 36.965597 BFGS: 364 02:07:46 -3361.982075 36.873102 BFGS: 365 02:07:47 -3363.178341 36.781639 BFGS: 366 02:07:50 -3364.373376 36.691295 BFGS: 367 02:07:51 -3365.567199 36.601906 BFGS: 368 02:07:52 -3366.760088 36.513556 BFGS: 369 02:07:53 -3367.951901 36.427809 BFGS: 370 02:07:56 -3369.142726 36.341218 BFGS: 371 02:07:58 -3370.332339 36.255338 BFGS: 372 02:07:58 -3371.521030 36.170858 BFGS: 373 02:07:59 -3372.708615 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-4053.460091 6.595960 BFGS: 2675 03:25:58 -4053.597292 6.580422 BFGS: 2676 03:26:00 -4053.723991 6.564877 BFGS: 2677 03:26:02 -4053.844228 6.549776 BFGS: 2678 03:26:04 -4053.960198 6.534906 BFGS: 2679 03:26:06 -4054.073159 6.520444 BFGS: 2680 03:26:07 -4054.184224 6.506533 BFGS: 2681 03:26:08 -4054.293507 6.492974 BFGS: 2682 03:26:10 -4054.401424 6.479387 BFGS: 2683 03:26:11 -4054.508199 6.465974 BFGS: 2684 03:26:13 -4054.614051 6.452429 BFGS: 2685 03:26:14 -4054.719096 6.438872 BFGS: 2686 03:26:15 -4054.823458 6.425065 BFGS: 2687 03:26:16 -4054.927200 6.411071 BFGS: 2688 03:26:18 -4055.030397 6.396699 BFGS: 2689 03:26:47 -4055.133087 6.381976 BFGS: 2690 03:26:49 -4055.235315 6.366744 BFGS: 2691 03:26:52 -4055.337105 6.351006 BFGS: 2692 03:26:56 -4055.438489 6.334630 BFGS: 2693 03:26:58 -4055.539483 6.317603 BFGS: 2694 03:27:01 -4055.640111 6.299813 BFGS: 2695 03:27:03 -4055.740388 6.281235 BFGS: 2696 03:27:05 -4055.840332 6.261773 BFGS: 2697 03:27:06 -4055.939959 6.241393 BFGS: 2698 03:27:07 -4056.039287 6.220012 BFGS: 2699 03:27:08 -4056.138331 6.197590 BFGS: 2700 03:27:08 -4056.237113 6.174053 BFGS: 2701 03:27:09 -4056.335649 6.149355 BFGS: 2702 03:27:12 -4056.433962 6.123427 BFGS: 2703 03:27:14 -4056.532073 6.096222 BFGS: 2704 03:27:20 -4056.630009 6.067674 BFGS: 2705 03:27:23 -4056.727795 6.037730 BFGS: 2706 03:27:25 -4056.825470 6.006325 BFGS: 2707 03:27:27 -4056.923039 5.973434 BFGS: 2708 03:27:29 -4057.020601 5.938901 BFGS: 2709 03:27:30 -4057.118105 5.902859 BFGS: 2710 03:27:31 -4057.215650 5.864943 BFGS: 2711 03:27:31 -4057.313240 5.825422 BFGS: 2712 03:27:32 -4057.410956 5.783890 BFGS: 2713 03:27:33 -4057.508826 5.740573 BFGS: 2714 03:27:34 -4057.606929 5.695120 BFGS: 2715 03:27:35 -4057.705311 5.647677 BFGS: 2716 03:27:35 -4057.804058 5.597947 BFGS: 2717 03:27:36 -4057.903236 5.546003 BFGS: 2718 03:27:37 -4058.002941 5.491579 BFGS: 2719 03:27:42 -4058.103261 5.434686 BFGS: 2720 03:27:44 -4058.204312 5.375071 BFGS: 2721 03:27:46 -4058.306211 5.312681 BFGS: 2722 03:27:55 -4058.409103 5.247257 BFGS: 2723 03:27:57 -4058.513143 5.178678 BFGS: 2724 03:27:58 -4058.618522 5.106653 BFGS: 2725 03:27:59 -4058.725454 5.030976 BFGS: 2726 03:28:00 -4058.834274 4.952377 BFGS: 2727 03:28:02 -4058.944918 4.868156 BFGS: 2728 03:28:03 -4059.058042 4.779702 BFGS: 2729 03:28:04 -4059.174146 4.685624 BFGS: 2730 03:28:05 -4059.293875 4.585929 BFGS: 2731 03:28:06 -4059.417995 4.478877 BFGS: 2732 03:28:07 -4059.547449 4.364319 BFGS: 2733 03:28:10 -4059.680953 4.241639 BFGS: 2734 03:28:12 -4059.813308 4.117343 BFGS: 2735 03:28:16 -4059.945855 3.989353 BFGS: 2736 03:28:17 -4060.080456 3.878793 BFGS: 2737 03:28:18 -4060.219560 3.851371 BFGS: 2738 03:28:20 -4060.366942 3.807557 BFGS: 2739 03:28:23 -4060.528779 3.747333 BFGS: 2740 03:28:28 -4060.717751 3.643917 BFGS: 2741 03:28:30 -4060.873420 3.523617 BFGS: 2742 03:28:31 -4060.974066 3.414947 BFGS: 2743 03:28:32 -4061.057717 3.309613 BFGS: 2744 03:28:34 -4061.133770 3.201215 BFGS: 2745 03:28:37 -4061.205323 3.091199 BFGS: 2746 03:28:42 -4061.273626 2.977281 BFGS: 2747 03:29:03 -4061.339278 2.860428 BFGS: 2748 03:29:06 -4061.402521 2.740628 BFGS: 2749 03:29:07 -4061.463206 2.616253 BFGS: 2750 03:29:08 -4061.521282 2.487073 BFGS: 2751 03:29:10 -4061.576675 2.353175 BFGS: 2752 03:29:11 -4061.629246 2.213880 BFGS: 2753 03:29:12 -4061.678942 2.090922 BFGS: 2754 03:29:13 -4061.725672 2.089667 BFGS: 2755 03:29:14 -4061.769356 2.089695 BFGS: 2756 03:29:15 -4061.809936 2.090885 BFGS: 2757 03:29:17 -4061.847375 2.093230 BFGS: 2758 03:29:18 -4061.881689 2.096735 BFGS: 2759 03:29:19 -4061.912969 2.101439 BFGS: 2760 03:29:21 -4061.941468 2.107480 BFGS: 2761 03:29:22 -4061.967790 2.115084 BFGS: 2762 03:29:28 -4061.992478 2.124348 BFGS: 2763 03:29:30 -4062.016654 2.134133 BFGS: 2764 03:29:31 -4062.046552 2.143734 BFGS: 2765 03:29:34 -4062.090301 2.183999 BFGS: 2766 03:29:40 -4062.144491 2.283509 BFGS: 2767 03:29:41 -4062.186240 2.340997 BFGS: 2768 03:29:41 -4062.222005 2.377645 BFGS: 2769 03:29:43 -4062.254634 2.403027 BFGS: 2770 03:29:44 -4062.285062 2.425060 BFGS: 2771 03:29:45 -4062.313717 2.466571 BFGS: 2772 03:29:46 -4062.340814 2.500924 BFGS: 2773 03:29:47 -4062.366566 2.529374 BFGS: 2774 03:29:48 -4062.391161 2.553895 BFGS: 2775 03:29:49 -4062.414815 2.575253 BFGS: 2776 03:29:49 -4062.437774 2.594207 BFGS: 2777 03:29:50 -4062.460336 2.611035 BFGS: 2778 03:29:51 -4062.482857 2.626019 BFGS: 2779 03:29:52 -4062.505711 2.639123 BFGS: 2780 03:29:52 -4062.528650 2.649961 BFGS: 2781 03:29:53 -4062.552202 2.658435 BFGS: 2782 03:29:55 -4062.576898 2.664500 BFGS: 2783 03:29:56 -4062.603263 2.667988 BFGS: 2784 03:29:57 -4062.631802 2.668785 BFGS: 2785 03:29:59 -4062.663002 2.666668 BFGS: 2786 03:30:00 -4062.697334 2.661445 BFGS: 2787 03:30:02 -4062.735263 2.652807 BFGS: 2788 03:30:03 -4062.777268 2.640423 BFGS: 2789 03:30:05 -4062.823856 2.623791 BFGS: 2790 03:30:07 -4062.875601 2.602284 BFGS: 2791 03:30:09 -4062.933175 2.574931 BFGS: 2792 03:30:11 -4062.997546 2.540298 BFGS: 2793 03:30:12 -4063.068698 2.495221 BFGS: 2794 03:30:13 -4063.149466 2.437325 BFGS: 2795 03:30:14 -4063.214284 2.381905 BFGS: 2796 03:30:16 -4063.260082 2.338000 BFGS: 2797 03:30:17 -4063.296373 2.299975 BFGS: 2798 03:30:19 -4063.327446 2.266145 BFGS: 2799 03:30:20 -4063.355418 2.234219 BFGS: 2800 03:30:21 -4063.381486 2.203719 BFGS: 2801 03:30:24 -4063.406377 2.173194 BFGS: 2802 03:30:25 -4063.430623 2.142397 BFGS: 2803 03:30:26 -4063.454695 2.109733 BFGS: 2804 03:30:28 -4063.478903 2.076368 BFGS: 2805 03:30:29 -4063.503692 2.038849 BFGS: 2806 03:30:30 -4063.529616 1.997495 BFGS: 2807 03:30:32 -4063.557344 1.949368 BFGS: 2808 03:30:34 -4063.587884 1.893308 BFGS: 2809 03:30:35 -4063.622707 1.823679 BFGS: 2810 03:30:36 -4063.662212 1.739762 BFGS: 2811 03:30:44 -4063.706782 1.637365 BFGS: 2812 03:30:46 -4063.760327 1.507882 BFGS: 2813 03:30:47 -4063.831300 1.336221 BFGS: 2814 03:30:48 -4063.915250 1.545368 BFGS: 2815 03:30:48 -4063.953712 1.589374 BFGS: 2816 03:30:49 -4063.985418 1.596568 BFGS: 2817 03:30:50 -4064.014387 1.592281 BFGS: 2818 03:30:50 -4064.041408 1.598068 BFGS: 2819 03:30:51 -4064.066789 1.592350 BFGS: 2820 03:30:53 -4064.090540 1.581206 BFGS: 2821 03:30:55 -4064.112725 1.562175 BFGS: 2822 03:31:00 -4064.133314 1.539416 BFGS: 2823 03:31:03 -4064.152366 1.509694 BFGS: 2824 03:31:07 -4064.169895 1.476200 BFGS: 2825 03:31:09 -4064.186011 1.434926 BFGS: 2826 03:31:13 -4064.200835 1.388274 BFGS: 2827 03:31:18 -4064.214654 1.330116 BFGS: 2828 03:31:20 -4064.227963 1.260637 BFGS: 2829 03:31:22 -4064.242011 1.162017 BFGS: 2830 03:31:23 -4064.258317 1.032090 BFGS: 2831 03:31:27 -4064.273858 0.926960 BFGS: 2832 03:31:28 -4064.286864 0.874843 BFGS: 2833 03:31:30 -4064.298823 0.835579 BFGS: 2834 03:31:32 -4064.309572 0.813195 BFGS: 2835 03:31:34 -4064.319003 0.792831 BFGS: 2836 03:31:36 -4064.327078 0.781659 BFGS: 2837 03:31:38 -4064.334007 0.769892 BFGS: 2838 03:31:44 -4064.340154 0.765317 BFGS: 2839 03:31:49 -4064.346176 0.759857 BFGS: 2840 03:31:53 -4064.353064 0.764263 BFGS: 2841 03:31:55 -4064.362466 0.771740 BFGS: 2842 03:31:56 -4064.370496 0.796043 BFGS: 2843 03:31:57 -4064.375555 0.799753 BFGS: 2844 03:31:58 -4064.378031 0.807083 BFGS: 2845 03:32:00 -4064.378765 0.792238 BFGS: 2846 03:32:00 -4064.379915 0.778471 BFGS: 2847 03:32:01 -4064.382541 0.734999 BFGS: 2848 03:32:03 -4064.387554 0.664418 BFGS: 2849 03:32:04 -4064.394990 0.572401 BFGS: 2850 03:32:04 -4064.403820 0.549273 BFGS: 2851 03:32:05 -4064.414141 0.579361 BFGS: 2852 03:32:07 -4064.427775 0.604064 BFGS: 2853 03:32:08 -4064.451520 0.612714 BFGS: 2854 03:32:09 -4064.474324 0.586663 BFGS: 2855 03:32:10 -4064.498499 0.533001 BFGS: 2856 03:32:11 -4064.520205 0.464037 BFGS: 2857 03:32:13 -4064.534505 0.405551 BFGS: 2858 03:32:13 -4064.545201 0.352388 BFGS: 2859 03:32:14 -4064.553398 0.318074 BFGS: 2860 03:32:24 -4064.559434 0.286096 BFGS: 2861 03:32:30 -4064.563271 0.240883 BFGS: 2862 03:32:34 -4064.564505 0.212660 BFGS: 2863 03:32:35 -4064.565465 0.189722 BFGS: 2864 03:32:36 -4064.565893 0.192641 BFGS: 2865 03:32:38 -4064.566093 0.192563 BFGS: 2866 03:32:38 -4064.566280 0.185817 BFGS: 2867 03:32:39 -4064.566472 0.170573 BFGS: 2868 03:32:40 -4064.566645 0.164852 BFGS: 2869 03:32:41 -4064.566836 0.168767 BFGS: 2870 03:32:42 -4064.567140 0.171505 BFGS: 2871 03:32:43 -4064.567672 0.172844 BFGS: 2872 03:32:44 -4064.568461 0.172087 BFGS: 2873 03:32:45 -4064.569303 0.170190 BFGS: 2874 03:32:46 -4064.569900 0.169801 BFGS: 2875 03:32:47 -4064.570218 0.172281 BFGS: 2876 03:32:47 -4064.570387 0.176099 BFGS: 2877 03:32:48 -4064.570488 0.179575 BFGS: 2878 03:32:49 -4064.570572 0.181765 BFGS: 2879 03:32:51 -4064.570705 0.183142 BFGS: 2880 03:32:53 -4064.570994 0.183062 BFGS: 2881 03:32:55 -4064.571640 0.179586 BFGS: 2882 03:32:56 -4064.572936 0.171609 BFGS: 2883 03:32:58 -4064.574959 0.159991 BFGS: 2884 03:32:59 -4064.577073 0.175737 BFGS: 2885 03:33:00 -4064.578527 0.178101 BFGS: 2886 03:33:01 -4064.579485 0.154231 BFGS: 2887 03:33:02 -4064.580392 0.109916 BFGS: 2888 03:33:03 -4064.581200 0.054823 BFGS: 2889 03:33:04 -4064.581593 0.022079 BFGS: 2890 03:33:06 -4064.581683 0.012413 BFGS: 2891 03:33:07 -4064.581699 0.007547 BFGS: 2892 03:33:09 -4064.581704 0.004469 BFGS: 2893 03:33:10 -4064.581706 0.001698 BFGS: 2894 03:33:11 -4064.581706 0.000482 BFGS: 2895 03:33:12 -4064.581706 0.000360 BFGS: 2896 03:33:13 -4064.581706 0.000164 BFGS: 2897 03:33:14 -4064.581706 0.000080 BFGS: 2898 03:33:15 -4064.581706 0.000045 BFGS: 2899 03:33:15 -4064.581706 0.000029 BFGS: 2900 03:33:16 -4064.581706 0.000010 BFGS: 2901 03:33:17 -4064.581706 0.000004 BFGS: 2902 03:33:18 -4064.581706 0.000002 BFGS: 2903 03:33:19 -4064.581706 0.000001 BFGS: 2904 03:33:20 -4064.581706 0.000000 BFGS: 2905 03:33:21 -4064.581706 0.000000 BFGS: 2906 03:33:22 -4064.581706 0.000000 BFGS: 2907 03:33:23 -4064.581706 0.000000 BFGS: 2908 03:33:24 -4064.581706 0.000000 BFGS: 2909 03:33:28 -4064.581706 0.000000 BFGS: 2910 03:33:29 -4064.581706 0.000000 BFGS: 2911 03:33:31 -4064.581706 0.000000 BFGS: 2912 03:33:31 -4064.581706 0.000000 BFGS: 2913 03:33:32 -4064.581706 0.000000 Minimization converged after 2913 steps. Maximum force component: 1.0212826246468874e-08 eV/Angstrom Maximum stress component: 6.243666071350873e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[0.00000000e+00 3.88854363e-01 6.36705105e-32] [9.87911668e-32 6.11145637e-01 6.84269097e-33] [0.00000000e+00 8.88854363e-01 5.00000000e-01] [9.97607497e-32 1.11145637e-01 5.00000000e-01] [5.00000000e-01 3.88854363e-01 5.00000000e-01] [5.00000000e-01 6.11145637e-01 5.00000000e-01] [5.00000000e-01 8.88854363e-01 7.50871573e-32] [5.00000000e-01 1.11145637e-01 3.85088591e-32] [1.99674598e-32 9.44915198e-32 1.22726468e-01] [1.72975678e-32 6.71578562e-32 8.77273532e-01] [2.61660362e-32 5.00000000e-01 6.22726468e-01] [0.00000000e+00 5.00000000e-01 3.77273532e-01] [5.00000000e-01 1.81775463e-31 6.22726468e-01] [5.00000000e-01 1.56551515e-31 3.77273532e-01] [5.00000000e-01 5.00000000e-01 1.22726468e-01] [5.00000000e-01 5.00000000e-01 8.77273532e-01] [0.00000000e+00 7.66776010e-01 2.02668515e-01] [1.01698361e-36 2.33223990e-01 2.02668515e-01] [0.00000000e+00 7.66776010e-01 7.97331485e-01] [4.87098465e-37 2.33223990e-01 7.97331485e-01] [0.00000000e+00 2.66776010e-01 7.02668515e-01] [3.02808689e-36 7.33223990e-01 7.02668515e-01] [0.00000000e+00 2.66776010e-01 2.97331485e-01] [4.04375484e-37 7.33223990e-01 2.97331485e-01] [5.00000000e-01 7.66776010e-01 7.02668515e-01] [5.00000000e-01 2.33223990e-01 7.02668515e-01] [5.00000000e-01 7.66776010e-01 2.97331485e-01] [5.00000000e-01 2.33223990e-01 2.97331485e-01] [5.00000000e-01 2.66776010e-01 2.02668515e-01] [5.00000000e-01 7.33223990e-01 2.02668515e-01] [5.00000000e-01 2.66776010e-01 7.97331485e-01] [5.00000000e-01 7.33223990e-01 7.97331485e-01] [9.42431211e-01 1.53223203e-35 2.15164176e-01] [5.75687892e-02 1.33428918e-35 2.15164176e-01] [5.75687892e-02 7.66512891e-34 7.84835824e-01] [9.42431211e-01 0.00000000e+00 7.84835824e-01] [9.42431211e-01 5.00000000e-01 7.15164176e-01] [5.75687892e-02 5.00000000e-01 7.15164176e-01] [5.75687892e-02 5.00000000e-01 2.84835824e-01] [9.42431211e-01 5.00000000e-01 2.84835824e-01] [4.42431211e-01 6.28160112e-36 7.15164176e-01] [5.57568789e-01 1.11529906e-35 7.15164176e-01] [5.57568789e-01 7.66994704e-34 2.84835824e-01] [4.42431211e-01 0.00000000e+00 2.84835824e-01] [4.42431211e-01 5.00000000e-01 2.15164176e-01] [5.57568789e-01 5.00000000e-01 2.15164176e-01] [5.57568789e-01 5.00000000e-01 7.84835824e-01] [4.42431211e-01 5.00000000e-01 7.84835824e-01] [8.87592526e-01 7.68307262e-01 1.97607681e-01] [1.12407474e-01 2.31692738e-01 1.97607681e-01] [1.12407474e-01 7.68307262e-01 8.02392319e-01] [8.87592526e-01 2.31692738e-01 8.02392319e-01] [8.87592526e-01 2.68307262e-01 6.97607681e-01] [1.12407474e-01 7.31692738e-01 6.97607681e-01] [1.12407474e-01 2.68307262e-01 3.02392319e-01] [8.87592526e-01 7.31692738e-01 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4.05169589e-01] [5.00000000e-01 6.96178372e-01 4.05169589e-01] [5.00000000e-01 3.03821628e-01 5.94830411e-01] [5.00000000e-01 6.96178372e-01 5.94830411e-01] [5.00000000e-01 8.03821628e-01 9.05169589e-01] [5.00000000e-01 1.96178372e-01 9.05169589e-01] [5.00000000e-01 8.03821628e-01 9.48304109e-02] [5.00000000e-01 1.96178372e-01 9.48304109e-02] [0.00000000e+00 3.85077232e-01 6.75128203e-01] [2.61523241e-36 6.14922768e-01 6.75128203e-01] [0.00000000e+00 3.85077232e-01 3.24871797e-01] [0.00000000e+00 6.14922768e-01 3.24871797e-01] [0.00000000e+00 8.85077232e-01 1.75128203e-01] [3.79170260e-36 1.14922768e-01 1.75128203e-01] [0.00000000e+00 8.85077232e-01 8.24871797e-01] [0.00000000e+00 1.14922768e-01 8.24871797e-01] [5.00000000e-01 3.85077232e-01 1.75128203e-01] [5.00000000e-01 6.14922768e-01 1.75128203e-01] [5.00000000e-01 3.85077232e-01 8.24871797e-01] [5.00000000e-01 6.14922768e-01 8.24871797e-01] [5.00000000e-01 8.85077232e-01 6.75128203e-01] [5.00000000e-01 1.14922768e-01 6.75128203e-01] [5.00000000e-01 8.85077232e-01 3.24871797e-01] [5.00000000e-01 1.14922768e-01 3.24871797e-01] [9.03836927e-01 4.22768179e-01 8.21164598e-01] [9.61630733e-02 5.77231821e-01 8.21164598e-01] [9.61630733e-02 4.22768179e-01 1.78835402e-01] [9.03836927e-01 5.77231821e-01 1.78835402e-01] [9.03836927e-01 9.22768179e-01 3.21164598e-01] [9.61630733e-02 7.72318212e-02 3.21164598e-01] [9.61630733e-02 9.22768179e-01 6.78835402e-01] [9.03836927e-01 7.72318212e-02 6.78835402e-01] [4.03836927e-01 4.22768179e-01 3.21164598e-01] [5.96163073e-01 5.77231821e-01 3.21164598e-01] [5.96163073e-01 4.22768179e-01 6.78835402e-01] [4.03836927e-01 5.77231821e-01 6.78835402e-01] [4.03836927e-01 9.22768179e-01 8.21164598e-01] [5.96163073e-01 7.72318212e-02 8.21164598e-01] [5.96163073e-01 9.22768179e-01 1.78835402e-01] [4.03836927e-01 7.72318212e-02 1.78835402e-01] [9.61630733e-02 5.77231821e-01 1.78835402e-01] [9.03836927e-01 4.22768179e-01 1.78835402e-01] [9.03836927e-01 5.77231821e-01 8.21164598e-01] [9.61630733e-02 4.22768179e-01 8.21164598e-01] [9.61630733e-02 7.72318212e-02 6.78835402e-01] [9.03836927e-01 9.22768179e-01 6.78835402e-01] [9.03836927e-01 7.72318212e-02 3.21164598e-01] [9.61630733e-02 9.22768179e-01 3.21164598e-01] [5.96163073e-01 5.77231821e-01 6.78835402e-01] [4.03836927e-01 4.22768179e-01 6.78835402e-01] [4.03836927e-01 5.77231821e-01 3.21164598e-01] [5.96163073e-01 4.22768179e-01 3.21164598e-01] [5.96163073e-01 7.72318212e-02 1.78835402e-01] [4.03836927e-01 9.22768179e-01 1.78835402e-01] [4.03836927e-01 7.72318212e-02 8.21164598e-01] [5.96163073e-01 9.22768179e-01 8.21164598e-01]] cellpar = Cell([[11.260212394478977, -5.8884466468376494e-36, 0.0], [-4.9032514793174693e-36, 13.836481491692878, 0.0], [0.0, 0.0, 12.50821800167241]]) forces = [[-2.95221476e-46 8.33085251e-10 0.00000000e+00] [ 2.95221476e-46 -8.33085251e-10 0.00000000e+00] [-2.95221476e-46 8.33085251e-10 0.00000000e+00] [ 2.95221476e-46 -8.33085251e-10 0.00000000e+00] [-2.95221476e-46 8.33085251e-10 0.00000000e+00] [ 2.95221476e-46 -8.33085251e-10 0.00000000e+00] [-2.95221476e-46 8.33085251e-10 0.00000000e+00] [ 2.95221476e-46 -8.33085251e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -2.12827470e-09] [ 0.00000000e+00 0.00000000e+00 2.12827470e-09] [-7.25246888e-67 2.04657362e-30 -2.12827470e-09] [ 4.83497925e-67 -1.36438241e-30 2.12827470e-09] [ 0.00000000e+00 0.00000000e+00 -2.12827470e-09] [ 0.00000000e+00 0.00000000e+00 2.12827470e-09] [ 0.00000000e+00 0.00000000e+00 -2.12827470e-09] [ 0.00000000e+00 0.00000000e+00 2.12827470e-09] [ 1.07309552e-45 -3.02816742e-09 1.02128262e-08] [ 1.42123861e-28 3.02816742e-09 1.02128262e-08] [ 1.07309552e-45 -3.02816742e-09 -1.02128262e-08] [-1.07309552e-45 3.02816742e-09 -1.02128262e-08] [ 1.07309552e-45 -3.02816742e-09 1.02128262e-08] [ 1.42123861e-28 3.02816742e-09 1.02128262e-08] [ 1.07309552e-45 -3.02816742e-09 -1.02128262e-08] [-1.07309552e-45 3.02816742e-09 -1.02128262e-08] [ 1.07309552e-45 -3.02816742e-09 1.02128262e-08] [ 1.42123861e-28 3.02816742e-09 1.02128262e-08] [ 1.07309552e-45 -3.02816742e-09 -1.02128262e-08] [-1.07309552e-45 3.02816742e-09 -1.02128262e-08] [ 1.07309552e-45 -3.02816742e-09 1.02128262e-08] [ 1.42123861e-28 3.02816742e-09 1.02128262e-08] [ 1.07309552e-45 -3.02816742e-09 -1.02128262e-08] [-1.07309552e-45 3.02816742e-09 -1.02128262e-08] [ 2.86140704e-09 -1.49635212e-45 -1.59602634e-10] [-2.86140704e-09 1.49635212e-45 -1.59602634e-10] [-2.86140704e-09 1.49635212e-45 1.59602634e-10] [ 2.86140704e-09 -1.49635212e-45 1.59602634e-10] [ 2.86140704e-09 -1.49635212e-45 -1.59602634e-10] [-2.86140704e-09 1.49635212e-45 -1.59602634e-10] [-2.86140704e-09 1.49635212e-45 1.59602634e-10] [ 2.86140704e-09 -1.49635212e-45 1.59602634e-10] [ 2.86140704e-09 -1.49635212e-45 -1.59602634e-10] [-2.86140704e-09 1.49635212e-45 -1.59602634e-10] [-2.86140704e-09 1.49635212e-45 1.59602634e-10] [ 2.86140704e-09 -1.49635212e-45 1.59602634e-10] [ 2.86140704e-09 -1.49635212e-45 -1.59602634e-10] [-2.86140704e-09 1.49635212e-45 -1.59602634e-10] [-2.86140704e-09 1.49635212e-45 1.59602634e-10] [ 2.86140704e-09 -1.49635212e-45 1.59602634e-10] [-1.11975609e-09 -3.10634700e-09 -8.63214667e-10] [ 1.11975609e-09 3.10634700e-09 -8.63214667e-10] [ 1.11975609e-09 -3.10634700e-09 8.63214667e-10] [-1.11975609e-09 3.10634700e-09 8.63214667e-10] [-1.11975609e-09 -3.10634700e-09 -8.63214667e-10] [ 1.11975609e-09 3.10634700e-09 -8.63214667e-10] [ 1.11975609e-09 -3.10634700e-09 8.63214667e-10] [-1.11975609e-09 3.10634700e-09 8.63214667e-10] [-1.11975609e-09 -3.10634700e-09 -8.63214667e-10] [ 1.11975609e-09 3.10634700e-09 -8.63214667e-10] [ 1.11975609e-09 -3.10634700e-09 8.63214667e-10] [-1.11975609e-09 3.10634700e-09 8.63214667e-10] [-1.11975609e-09 -3.10634700e-09 -8.63214667e-10] [ 1.11975609e-09 3.10634700e-09 -8.63214667e-10] [ 1.11975609e-09 -3.10634700e-09 8.63214667e-10] [-1.11975609e-09 3.10634700e-09 8.63214667e-10] [ 1.11975609e-09 3.10634700e-09 8.63214667e-10] [-1.11975609e-09 -3.10634700e-09 8.63214667e-10] [-1.11975609e-09 3.10634700e-09 -8.63214667e-10] [ 1.11975609e-09 -3.10634700e-09 -8.63214667e-10] [ 1.11975609e-09 3.10634700e-09 8.63214667e-10] [-1.11975609e-09 -3.10634700e-09 8.63214667e-10] [-1.11975609e-09 3.10634700e-09 -8.63214667e-10] [ 1.11975609e-09 -3.10634700e-09 -8.63214667e-10] [ 1.11975609e-09 3.10634700e-09 8.63214667e-10] [-1.11975609e-09 -3.10634700e-09 8.63214667e-10] [-1.11975609e-09 3.10634700e-09 -8.63214667e-10] [ 1.11975609e-09 -3.10634700e-09 -8.63214667e-10] [ 1.11975609e-09 3.10634700e-09 8.63214667e-10] [-1.11975609e-09 -3.10634700e-09 8.63214667e-10] [-1.11975609e-09 3.10634700e-09 -8.63214667e-10] [ 1.11975609e-09 -3.10634700e-09 -8.63214667e-10] [ 2.47132137e-09 -9.52784119e-10 1.27301851e-09] [-2.47132137e-09 9.52784119e-10 1.27301851e-09] [-2.47132137e-09 -9.52784119e-10 -1.27301851e-09] [ 2.47132137e-09 9.52784119e-10 -1.27301851e-09] [ 2.47132137e-09 -9.52784119e-10 1.27301851e-09] [-2.47132137e-09 9.52784119e-10 1.27301851e-09] [-2.47132137e-09 -9.52784119e-10 -1.27301851e-09] [ 2.47132137e-09 9.52784119e-10 -1.27301851e-09] [ 2.47132137e-09 -9.52784119e-10 1.27301851e-09] [-2.47132137e-09 9.52784119e-10 1.27301851e-09] [-2.47132137e-09 -9.52784119e-10 -1.27301851e-09] [ 2.47132137e-09 9.52784119e-10 -1.27301851e-09] [ 2.47132137e-09 -9.52784119e-10 1.27301851e-09] [-2.47132137e-09 9.52784119e-10 1.27301851e-09] [-2.47132137e-09 -9.52784119e-10 -1.27301851e-09] [ 2.47132137e-09 9.52784119e-10 -1.27301851e-09] [-2.47132137e-09 9.52784119e-10 -1.27301851e-09] [ 2.47132137e-09 -9.52784119e-10 -1.27301851e-09] [ 2.47132137e-09 9.52784119e-10 1.27301851e-09] [-2.47132137e-09 -9.52784119e-10 1.27301851e-09] [-2.47132137e-09 9.52784119e-10 -1.27301851e-09] [ 2.47132137e-09 -9.52784119e-10 -1.27301851e-09] [ 2.47132137e-09 9.52784119e-10 1.27301851e-09] [-2.47132137e-09 -9.52784119e-10 1.27301851e-09] [-2.47132137e-09 9.52784119e-10 -1.27301851e-09] [ 2.47132137e-09 -9.52784119e-10 -1.27301851e-09] [ 2.47132137e-09 9.52784119e-10 1.27301851e-09] [-2.47132137e-09 -9.52784119e-10 1.27301851e-09] [-2.47132137e-09 9.52784119e-10 -1.27301851e-09] [ 2.47132137e-09 -9.52784119e-10 -1.27301851e-09] [ 2.47132137e-09 9.52784119e-10 1.27301851e-09] [-2.47132137e-09 -9.52784119e-10 1.27301851e-09] [-6.16453948e-09 -1.70936110e-09 -2.17116353e-09] [ 6.16453948e-09 1.70936110e-09 -2.17116353e-09] [ 6.16453948e-09 -1.70936110e-09 2.17116353e-09] [-6.16453948e-09 1.70936110e-09 2.17116353e-09] [-6.16453948e-09 -1.70936110e-09 -2.17116353e-09] [ 6.16453948e-09 1.70936110e-09 -2.17116353e-09] [ 6.16453948e-09 -1.70936110e-09 2.17116353e-09] [-6.16453948e-09 1.70936110e-09 2.17116353e-09] [-6.16453948e-09 -1.70936110e-09 -2.17116353e-09] [ 6.16453948e-09 1.70936110e-09 -2.17116353e-09] [ 6.16453948e-09 -1.70936110e-09 2.17116353e-09] [-6.16453948e-09 1.70936110e-09 2.17116353e-09] [-6.16453948e-09 -1.70936110e-09 -2.17116353e-09] [ 6.16453948e-09 1.70936110e-09 -2.17116353e-09] [ 6.16453948e-09 -1.70936110e-09 2.17116353e-09] [-6.16453948e-09 1.70936110e-09 2.17116353e-09] [ 6.16453948e-09 1.70936110e-09 2.17116353e-09] [-6.16453948e-09 -1.70936110e-09 2.17116353e-09] [-6.16453948e-09 1.70936110e-09 -2.17116353e-09] [ 6.16453948e-09 -1.70936110e-09 -2.17116353e-09] [ 6.16453948e-09 1.70936110e-09 2.17116353e-09] [-6.16453948e-09 -1.70936110e-09 2.17116353e-09] [-6.16453948e-09 1.70936110e-09 -2.17116353e-09] [ 6.16453948e-09 -1.70936110e-09 -2.17116353e-09] [ 6.16453948e-09 1.70936110e-09 2.17116353e-09] [-6.16453948e-09 -1.70936110e-09 2.17116353e-09] [-6.16453948e-09 1.70936110e-09 -2.17116353e-09] [ 6.16453948e-09 -1.70936110e-09 -2.17116353e-09] [ 6.16453948e-09 1.70936110e-09 2.17116353e-09] [-6.16453948e-09 -1.70936110e-09 2.17116353e-09] [-6.16453948e-09 1.70936110e-09 -2.17116353e-09] [ 6.16453948e-09 -1.70936110e-09 -2.17116353e-09] [-7.10619307e-29 -6.82191207e-30 1.97344884e-29] [ 1.98973406e-27 5.45752966e-30 2.96017325e-29] [-2.84247723e-28 -6.82191207e-30 -2.46681104e-29] [ 2.00749954e-27 -7.50410328e-30 -7.89379534e-29] [-1.13699089e-27 1.87602582e-30 2.46681104e-29] [ 1.59889344e-28 1.36438241e-30 2.96017325e-29] [-2.48716758e-28 -9.03903349e-30 8.38715755e-29] [ 8.52743169e-28 -1.22794417e-29 3.94689767e-29] [-3.22723866e-46 9.10694224e-10 1.17886834e-09] [ 3.22723866e-46 -9.10694224e-10 1.17886834e-09] [-3.22723866e-46 9.10694224e-10 -1.17886834e-09] [ 3.22723866e-46 -9.10694224e-10 -1.17886834e-09] [-3.22723866e-46 9.10694224e-10 1.17886834e-09] [ 3.22723866e-46 -9.10694224e-10 1.17886834e-09] [-3.22723866e-46 9.10694224e-10 -1.17886834e-09] [ 3.22723866e-46 -9.10694224e-10 -1.17886834e-09] [-3.22723866e-46 9.10694224e-10 1.17886834e-09] [ 3.22723866e-46 -9.10694224e-10 1.17886834e-09] [-3.22723866e-46 9.10694224e-10 -1.17886834e-09] [ 3.22723866e-46 -9.10694224e-10 -1.17886834e-09] [-3.22723866e-46 9.10694224e-10 1.17886834e-09] [ 3.22723866e-46 -9.10694224e-10 1.17886834e-09] [-3.22723866e-46 9.10694224e-10 -1.17886834e-09] [ 3.22723866e-46 -9.10694224e-10 -1.17886834e-09] [-8.88274134e-30 5.83490994e-10 3.65878215e-09] [ 2.06772443e-46 -5.83490994e-10 3.65878215e-09] [-8.88274134e-30 5.83490994e-10 -3.65878215e-09] [ 2.06772443e-46 -5.83490994e-10 -3.65878215e-09] [ 8.88274134e-30 5.83490994e-10 3.65878215e-09] [ 2.06772443e-46 -5.83490994e-10 3.65878215e-09] [-8.88274134e-30 5.83490994e-10 -3.65878215e-09] [ 2.06772443e-46 -5.83490994e-10 -3.65878215e-09] [ 8.88274134e-30 5.83490994e-10 3.65878215e-09] [ 4.44137067e-30 -5.83490994e-10 3.65878215e-09] [-8.88274134e-30 5.83490994e-10 -3.65878215e-09] [ 2.06772443e-46 -5.83490994e-10 -3.65878215e-09] [-8.88274134e-30 5.83490994e-10 3.65878215e-09] [ 2.22068534e-30 -5.83490994e-10 3.65878215e-09] [-8.88274134e-30 5.83490994e-10 -3.65878215e-09] [ 2.06772443e-46 -5.83490994e-10 -3.65878215e-09] [ 1.01765952e-10 6.77059114e-10 1.29948179e-09] [-1.01765952e-10 -6.77059114e-10 1.29948179e-09] [-1.01765952e-10 6.77059114e-10 -1.29948179e-09] [ 1.01765952e-10 -6.77059114e-10 -1.29948179e-09] [ 1.01765952e-10 6.77059114e-10 1.29948179e-09] [-1.01765952e-10 -6.77059114e-10 1.29948179e-09] [-1.01765952e-10 6.77059114e-10 -1.29948179e-09] [ 1.01765952e-10 -6.77059114e-10 -1.29948179e-09] [ 1.01765952e-10 6.77059114e-10 1.29948179e-09] [-1.01765952e-10 -6.77059114e-10 1.29948179e-09] [-1.01765952e-10 6.77059114e-10 -1.29948179e-09] [ 1.01765952e-10 -6.77059114e-10 -1.29948179e-09] [ 1.01765952e-10 6.77059114e-10 1.29948179e-09] [-1.01765952e-10 -6.77059114e-10 1.29948179e-09] [-1.01765952e-10 6.77059114e-10 -1.29948179e-09] [ 1.01765952e-10 -6.77059114e-10 -1.29948179e-09] [-1.01765952e-10 -6.77059114e-10 -1.29948179e-09] [ 1.01765952e-10 6.77059114e-10 -1.29948179e-09] [ 1.01765952e-10 -6.77059114e-10 1.29948179e-09] [-1.01765952e-10 6.77059114e-10 1.29948179e-09] [-1.01765952e-10 -6.77059114e-10 -1.29948179e-09] [ 1.01765952e-10 6.77059114e-10 -1.29948179e-09] [ 1.01765952e-10 -6.77059114e-10 1.29948179e-09] [-1.01765952e-10 6.77059114e-10 1.29948179e-09] [-1.01765952e-10 -6.77059114e-10 -1.29948179e-09] [ 1.01765952e-10 6.77059114e-10 -1.29948179e-09] [ 1.01765952e-10 -6.77059114e-10 1.29948179e-09] [-1.01765952e-10 6.77059114e-10 1.29948179e-09] [-1.01765952e-10 -6.77059114e-10 -1.29948179e-09] [ 1.01765952e-10 6.77059114e-10 -1.29948179e-09] [ 1.01765952e-10 -6.77059114e-10 1.29948179e-09] [-1.01765952e-10 6.77059114e-10 1.29948179e-09]] stress = [-2.96298189e-11 1.22672184e-11 6.24366607e-11 0.00000000e+00 0.00000000e+00 -5.06323616e-33] energy per atom = -18.817507899817727 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0