element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP144_224_ij2k_l Parameter names: ['a', 'y1', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.6402', '0.86679988', '0.83285201', '0.47160972', '0.26268769', '0.31553669', '0.90101136', '0.73573295', '0.095456763', '0.56078114'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.61679988 0.11679988] [0.25 0.58285201 0.91714799] [0.22160972 0.22160972 0.01268769] [0.06553669 0.06553669 0.65101136] [0.48573295 0.84545676 0.31078114]] spacegroup = 224 cell = [[12.6402, 0, 0], [0, 12.6402, 0], [0, 0, 12.6402]] ========================================= Step Time Energy fmax BFGS: 0 16:25:21 -783.688966 47.190452 BFGS: 1 16:25:22 -902.879755 20.231721 BFGS: 2 16:25:22 -936.844486 19.953779 BFGS: 3 16:25:22 -971.644893 16.593578 BFGS: 4 16:25:22 -995.581967 14.411739 BFGS: 5 16:25:23 -1014.814438 12.586884 BFGS: 6 16:25:23 -1030.658134 10.933631 BFGS: 7 16:25:23 -1044.356569 9.414745 BFGS: 8 16:25:23 -1056.953941 8.013857 BFGS: 9 16:25:23 -1069.077105 6.718551 BFGS: 10 16:25:24 -1081.297952 5.544119 BFGS: 11 16:25:24 -1094.088172 5.303538 BFGS: 12 16:25:24 -1107.234117 6.036840 BFGS: 13 16:25:24 -1123.062146 6.813255 BFGS: 14 16:25:24 -1136.446314 7.280688 BFGS: 15 16:25:25 -1145.079074 7.617220 BFGS: 16 16:25:25 -1153.164644 7.986791 BFGS: 17 16:25:25 -1161.179718 10.854179 BFGS: 18 16:25:25 -1169.786996 14.870231 BFGS: 19 16:25:26 -1186.411196 9.013383 BFGS: 20 16:25:26 -1200.246299 9.225649 BFGS: 21 16:25:26 -1212.123410 9.272491 BFGS: 22 16:25:26 -1221.029475 9.184498 BFGS: 23 16:25:27 -1228.038735 9.066860 BFGS: 24 16:25:27 -1234.304994 8.964195 BFGS: 25 16:25:27 -1240.262298 8.880891 BFGS: 26 16:25:27 -1246.066052 8.810268 BFGS: 27 16:25:28 -1251.798292 8.755694 BFGS: 28 16:25:28 -1257.505697 8.705377 BFGS: 29 16:25:28 -1263.236051 8.662647 BFGS: 30 16:25:29 -1269.023436 8.741485 BFGS: 31 16:25:29 -1274.886128 8.906104 BFGS: 32 16:25:29 -1280.974408 9.068252 BFGS: 33 16:25:30 -1287.469729 9.227705 BFGS: 34 16:25:30 -1294.678080 9.389125 BFGS: 35 16:25:30 -1303.117782 9.547886 BFGS: 36 16:25:30 -1313.700314 9.700172 BFGS: 37 16:25:31 -1325.766162 9.809231 BFGS: 38 16:25:31 -1339.851468 9.861193 BFGS: 39 16:25:31 -1356.433022 10.749469 BFGS: 40 16:25:32 -1374.899887 11.391231 BFGS: 41 16:25:32 -1390.712857 9.715192 BFGS: 42 16:25:32 -1396.062541 9.948082 BFGS: 43 16:25:33 -1399.579376 10.567995 BFGS: 44 16:25:33 -1403.036443 10.844045 BFGS: 45 16:25:33 -1406.509200 11.008233 BFGS: 46 16:25:34 -1410.013898 11.131669 BFGS: 47 16:25:34 -1413.557094 11.241851 BFGS: 48 16:25:34 -1417.141274 11.346671 BFGS: 49 16:25:35 -1420.765635 11.448137 BFGS: 50 16:25:35 -1424.425767 11.546013 BFGS: 51 16:25:35 -1428.116229 11.640199 BFGS: 52 16:25:36 -1431.898569 11.715635 BFGS: 53 16:25:36 -1435.844793 11.800788 BFGS: 54 16:25:36 -1440.062929 11.864626 BFGS: 55 16:25:37 -1444.657043 11.923879 BFGS: 56 16:25:37 -1449.724280 11.945785 BFGS: 57 16:25:37 -1455.348484 11.930663 BFGS: 58 16:25:38 -1461.605056 11.851541 BFGS: 59 16:25:38 -1468.562851 11.702443 BFGS: 60 16:25:38 -1476.293133 11.464466 BFGS: 61 16:25:39 -1484.877226 11.131062 BFGS: 62 16:25:39 -1494.419193 10.690152 BFGS: 63 16:25:39 -1505.069465 10.136522 BFGS: 64 16:25:39 -1516.585205 9.483929 BFGS: 65 16:25:40 -1528.662788 8.770769 BFGS: 66 16:25:40 -1541.439883 8.090656 BFGS: 67 16:25:40 -1555.098705 9.218261 BFGS: 68 16:25:40 -1569.824945 10.483621 BFGS: 69 16:25:40 -1585.819583 11.879180 BFGS: 70 16:25:41 -1603.275007 13.421882 BFGS: 71 16:25:41 -1622.396344 15.105040 BFGS: 72 16:25:41 -1643.348076 16.894582 BFGS: 73 16:25:41 -1666.224216 18.710410 BFGS: 74 16:25:41 -1690.969662 20.386999 BFGS: 75 16:25:41 -1717.259618 21.629108 BFGS: 76 16:25:42 -1744.271045 21.919619 BFGS: 77 16:25:42 -1770.320514 20.385453 BFGS: 78 16:25:42 -1793.220969 15.572980 BFGS: 79 16:25:42 -1803.299757 10.833857 BFGS: 80 16:25:42 -1806.947168 8.563465 BFGS: 81 16:25:42 -1809.200607 7.222808 BFGS: 82 16:25:42 -1810.965613 6.680471 BFGS: 83 16:25:43 -1812.501332 6.521648 BFGS: 84 16:25:43 -1813.909915 6.380283 BFGS: 85 16:25:43 -1815.241163 6.254561 BFGS: 86 16:25:43 -1816.524892 6.136192 BFGS: 87 16:25:43 -1817.773397 6.025375 BFGS: 88 16:25:44 -1818.999669 5.921156 BFGS: 89 16:25:44 -1820.208879 5.821983 BFGS: 90 16:25:44 -1821.407232 5.727219 BFGS: 91 16:25:44 -1822.597485 5.635926 BFGS: 92 16:25:44 -1823.783188 5.550356 BFGS: 93 16:25:45 -1824.964459 5.464530 BFGS: 94 16:25:45 -1826.146200 5.380596 BFGS: 95 16:25:45 -1827.329228 5.298359 BFGS: 96 16:25:45 -1828.514887 5.217413 BFGS: 97 16:25:45 -1829.704898 5.137531 BFGS: 98 16:25:45 -1830.900734 5.058432 BFGS: 99 16:25:45 -1832.104315 4.982101 BFGS: 100 16:25:46 -1833.316948 4.904295 BFGS: 101 16:25:46 -1834.540069 4.826618 BFGS: 102 16:25:46 -1835.777154 4.749627 BFGS: 103 16:25:46 -1837.028209 4.672820 BFGS: 104 16:25:46 -1838.298278 4.599615 BFGS: 105 16:25:46 -1839.586188 4.524874 BFGS: 106 16:25:46 -1840.886756 4.450610 BFGS: 107 16:25:47 -1842.202635 4.378578 BFGS: 108 16:25:47 -1843.527546 4.308134 BFGS: 109 16:25:47 -1844.849348 4.242817 BFGS: 110 16:25:47 -1846.167170 4.180926 BFGS: 111 16:25:47 -1847.486383 4.119409 BFGS: 112 16:25:47 -1848.789741 4.216231 BFGS: 113 16:25:47 -1850.079959 4.435100 BFGS: 114 16:25:47 -1851.353265 4.656108 BFGS: 115 16:25:47 -1852.611503 4.881252 BFGS: 116 16:25:47 -1853.852660 5.104597 BFGS: 117 16:25:48 -1855.079006 5.328628 BFGS: 118 16:25:48 -1856.289862 5.549380 BFGS: 119 16:25:48 -1857.487519 5.769481 BFGS: 120 16:25:48 -1858.672008 5.986347 BFGS: 121 16:25:48 -1859.845528 6.202497 BFGS: 122 16:25:48 -1861.008611 6.416336 BFGS: 123 16:25:48 -1862.163426 6.630277 BFGS: 124 16:25:48 -1863.312398 6.846319 BFGS: 125 16:25:48 -1864.457692 7.057092 BFGS: 126 16:25:49 -1865.601019 7.274694 BFGS: 127 16:25:49 -1866.742307 7.486566 BFGS: 128 16:25:49 -1867.873802 7.695765 BFGS: 129 16:25:49 -1869.001595 7.902950 BFGS: 130 16:25:49 -1870.120248 8.090458 BFGS: 131 16:25:49 -1871.246079 8.287425 BFGS: 132 16:25:49 -1872.375660 8.499646 BFGS: 133 16:25:49 -1873.500210 8.674433 BFGS: 134 16:25:49 -1874.630808 8.825283 BFGS: 135 16:25:50 -1875.771759 8.957214 BFGS: 136 16:25:50 -1876.929299 9.068756 BFGS: 137 16:25:50 -1878.107365 9.160831 BFGS: 138 16:25:50 -1879.311230 9.233980 BFGS: 139 16:25:50 -1880.546158 9.289166 BFGS: 140 16:25:50 -1881.817058 9.327708 BFGS: 141 16:25:50 -1883.128298 9.351161 BFGS: 142 16:25:50 -1884.483616 9.361183 BFGS: 143 16:25:51 -1885.886112 9.359419 BFGS: 144 16:25:51 -1887.338302 9.347427 BFGS: 145 16:25:51 -1888.842208 9.326625 BFGS: 146 16:25:51 -1890.399477 9.298271 BFGS: 147 16:25:51 -1892.011502 9.263447 BFGS: 148 16:25:51 -1893.679549 9.223062 BFGS: 149 16:25:51 -1895.404882 9.177854 BFGS: 150 16:25:51 -1897.188884 9.128395 BFGS: 151 16:25:51 -1899.033172 9.075093 BFGS: 152 16:25:51 -1900.939710 9.018198 BFGS: 153 16:25:52 -1902.910924 8.957809 BFGS: 154 16:25:52 -1904.949951 8.893874 BFGS: 155 16:25:52 -1907.066482 8.822940 BFGS: 156 16:25:52 -1909.258411 8.750279 BFGS: 157 16:25:52 -1911.531904 8.673233 BFGS: 158 16:25:52 -1913.893588 8.591310 BFGS: 159 16:25:52 -1916.351495 8.503782 BFGS: 160 16:25:52 -1918.915258 8.409884 BFGS: 161 16:25:52 -1921.596407 8.308815 BFGS: 162 16:25:53 -1924.409891 8.199777 BFGS: 163 16:25:53 -1927.373221 8.080634 BFGS: 164 16:25:53 -1930.503100 7.952766 BFGS: 165 16:25:53 -1933.823761 7.815493 BFGS: 166 16:25:53 -1937.363753 7.668155 BFGS: 167 16:25:53 -1941.158815 7.763867 BFGS: 168 16:25:53 -1945.253059 8.186503 BFGS: 169 16:25:54 -1949.689614 8.658530 BFGS: 170 16:25:54 -1954.521713 9.195644 BFGS: 171 16:25:54 -1959.814082 9.807630 BFGS: 172 16:25:54 -1965.637311 10.479523 BFGS: 173 16:25:54 -1972.052495 11.203331 BFGS: 174 16:25:54 -1979.115257 11.942825 BFGS: 175 16:25:54 -1986.839614 12.622502 BFGS: 176 16:25:54 -1995.136966 13.100994 BFGS: 177 16:25:55 -2003.673103 13.151557 BFGS: 178 16:25:55 -2011.402993 12.622570 BFGS: 179 16:25:55 -2018.080714 11.689928 BFGS: 180 16:25:55 -2023.910719 10.666765 BFGS: 181 16:25:55 -2029.168990 9.741155 BFGS: 182 16:25:55 -2034.095153 8.942151 BFGS: 183 16:25:55 -2038.839887 8.243282 BFGS: 184 16:25:55 -2043.497340 8.531042 BFGS: 185 16:25:56 -2048.129953 9.331508 BFGS: 186 16:25:56 -2052.783859 10.187725 BFGS: 187 16:25:56 -2057.497425 11.089289 BFGS: 188 16:25:56 -2062.301273 12.028040 BFGS: 189 16:25:56 -2067.216816 12.996120 BFGS: 190 16:25:56 -2072.252980 13.983566 BFGS: 191 16:25:56 -2077.397579 14.970455 BFGS: 192 16:25:56 -2082.598888 15.937732 BFGS: 193 16:25:57 -2087.743731 16.831137 BFGS: 194 16:25:57 -2092.599502 17.562340 BFGS: 195 16:25:57 -2096.782185 17.974157 BFGS: 196 16:25:57 -2099.910578 17.862245 BFGS: 197 16:25:57 -2102.588277 17.135150 BFGS: 198 16:25:57 -2107.677746 15.235706 BFGS: 199 16:25:57 -2117.934696 9.660214 BFGS: 200 16:25:58 -2126.650120 10.834682 BFGS: 201 16:25:58 -2134.076139 8.145791 BFGS: 202 16:25:58 -2144.785185 6.672804 BFGS: 203 16:25:58 -2151.197397 6.640819 BFGS: 204 16:25:58 -2156.048321 5.385355 BFGS: 205 16:25:58 -2158.260703 6.377220 BFGS: 206 16:25:59 -2159.992067 5.181148 BFGS: 207 16:25:59 -2161.147844 5.460428 BFGS: 208 16:25:59 -2161.626080 5.469907 BFGS: 209 16:25:59 -2162.824462 5.274351 BFGS: 210 16:25:59 -2163.277615 4.973575 BFGS: 211 16:25:59 -2163.485830 4.806386 BFGS: 212 16:25:59 -2163.643583 4.525028 BFGS: 213 16:25:59 -2163.690803 4.516079 BFGS: 214 16:25:59 -2164.027606 4.414328 BFGS: 215 16:26:00 -2164.442555 4.295767 BFGS: 216 16:26:00 -2164.930302 4.208990 BFGS: 217 16:26:00 -2165.456394 4.141671 BFGS: 218 16:26:00 -2166.013642 4.087672 BFGS: 219 16:26:00 -2166.592745 4.037941 BFGS: 220 16:26:00 -2167.188483 3.991510 BFGS: 221 16:26:00 -2167.797437 3.952764 BFGS: 222 16:26:00 -2168.416080 3.912514 BFGS: 223 16:26:01 -2169.042693 3.873216 BFGS: 224 16:26:01 -2169.675482 3.851845 BFGS: 225 16:26:01 -2170.313080 3.922297 BFGS: 226 16:26:01 -2170.954766 3.979158 BFGS: 227 16:26:01 -2171.597909 4.023588 BFGS: 228 16:26:01 -2172.243798 4.059445 BFGS: 229 16:26:01 -2172.890672 4.086853 BFGS: 230 16:26:02 -2173.538081 4.106745 BFGS: 231 16:26:02 -2174.185348 4.120203 BFGS: 232 16:26:02 -2174.831979 4.128036 BFGS: 233 16:26:02 -2175.477507 4.130978 BFGS: 234 16:26:02 -2176.121527 4.129652 BFGS: 235 16:26:03 -2176.763677 4.124608 BFGS: 236 16:26:03 -2177.403637 4.116324 BFGS: 237 16:26:03 -2178.041129 4.105219 BFGS: 238 16:26:03 -2178.675904 4.091662 BFGS: 239 16:26:03 -2179.307748 4.075976 BFGS: 240 16:26:04 -2179.936475 4.058447 BFGS: 241 16:26:04 -2180.561922 4.039326 BFGS: 242 16:26:04 -2181.183951 4.018836 BFGS: 243 16:26:04 -2181.802445 3.997172 BFGS: 244 16:26:04 -2182.417328 3.974509 BFGS: 245 16:26:04 -2183.028955 3.952428 BFGS: 246 16:26:04 -2183.636682 3.928259 BFGS: 247 16:26:04 -2184.240564 3.903863 BFGS: 248 16:26:05 -2184.840834 3.878823 BFGS: 249 16:26:05 -2185.437276 3.851687 BFGS: 250 16:26:05 -2186.029740 3.826975 BFGS: 251 16:26:05 -2186.618294 3.801730 BFGS: 252 16:26:05 -2187.202960 3.776169 BFGS: 253 16:26:05 -2187.783737 3.750372 BFGS: 254 16:26:05 -2188.360832 3.724434 BFGS: 255 16:26:05 -2188.933826 3.699807 BFGS: 256 16:26:05 -2189.503035 3.673168 BFGS: 257 16:26:06 -2190.068564 3.647441 BFGS: 258 16:26:06 -2190.630323 3.621758 BFGS: 259 16:26:06 -2191.188330 3.596245 BFGS: 260 16:26:06 -2191.742610 3.570873 BFGS: 261 16:26:06 -2192.293194 3.545670 BFGS: 262 16:26:06 -2192.840120 3.520658 BFGS: 263 16:26:07 -2193.383428 3.495864 BFGS: 264 16:26:07 -2193.923162 3.471314 BFGS: 265 16:26:07 -2194.459370 3.447032 BFGS: 266 16:26:07 -2194.992101 3.423040 BFGS: 267 16:26:07 -2195.521409 3.399360 BFGS: 268 16:26:07 -2196.047951 3.376011 BFGS: 269 16:26:07 -2196.570193 3.352731 BFGS: 270 16:26:07 -2197.089599 3.330190 BFGS: 271 16:26:07 -2197.605984 3.308306 BFGS: 272 16:26:08 -2198.119479 3.282638 BFGS: 273 16:26:08 -2198.629747 3.265184 BFGS: 274 16:26:08 -2199.137134 3.245577 BFGS: 275 16:26:08 -2199.642720 3.233198 BFGS: 276 16:26:08 -2200.144978 3.212198 BFGS: 277 16:26:08 -2200.644925 3.191925 BFGS: 278 16:26:08 -2201.142221 3.173134 BFGS: 279 16:26:08 -2201.637017 3.154873 BFGS: 280 16:26:08 -2202.129317 3.137158 BFGS: 281 16:26:08 -2202.619208 3.119914 BFGS: 282 16:26:09 -2203.106754 3.103135 BFGS: 283 16:26:09 -2203.592032 3.086821 BFGS: 284 16:26:09 -2204.075118 3.070980 BFGS: 285 16:26:09 -2204.556089 3.055623 BFGS: 286 16:26:09 -2205.035026 3.040759 BFGS: 287 16:26:09 -2205.512058 3.029421 BFGS: 288 16:26:09 -2205.987465 3.012983 BFGS: 289 16:26:10 -2206.461259 3.000674 BFGS: 290 16:26:10 -2206.933257 2.988003 BFGS: 291 16:26:10 -2207.403701 2.976084 BFGS: 292 16:26:10 -2207.872613 2.964598 BFGS: 293 16:26:10 -2208.340110 2.953656 BFGS: 294 16:26:10 -2208.806423 2.943230 BFGS: 295 16:26:10 -2209.271419 2.929165 BFGS: 296 16:26:10 -2209.735563 2.924065 BFGS: 297 16:26:10 -2210.198520 2.915279 BFGS: 298 16:26:11 -2210.660708 2.907920 BFGS: 299 16:26:11 -2211.121982 2.900742 BFGS: 300 16:26:11 -2211.582520 2.894136 BFGS: 301 16:26:11 -2212.042358 2.887983 BFGS: 302 16:26:11 -2212.501603 2.882347 BFGS: 303 16:26:11 -2212.960732 2.877217 BFGS: 304 16:26:11 -2213.420209 2.873915 BFGS: 305 16:26:11 -2213.878857 2.869601 BFGS: 306 16:26:11 -2214.337336 2.866439 BFGS: 307 16:26:12 -2214.795690 2.864301 BFGS: 308 16:26:12 -2215.255408 2.859962 BFGS: 309 16:26:12 -2215.714648 2.859450 BFGS: 310 16:26:12 -2216.175019 2.856956 BFGS: 311 16:26:12 -2216.635294 2.855212 BFGS: 312 16:26:12 -2217.096392 2.853422 BFGS: 313 16:26:12 -2217.558029 2.852237 BFGS: 314 16:26:12 -2218.020643 2.850788 BFGS: 315 16:26:12 -2218.484188 2.849484 BFGS: 316 16:26:12 -2218.948892 2.847921 BFGS: 317 16:26:13 -2219.414807 2.846237 BFGS: 318 16:26:13 -2219.882076 2.844253 BFGS: 319 16:26:13 -2220.350780 2.841999 BFGS: 320 16:26:13 -2220.821027 2.839392 BFGS: 321 16:26:13 -2221.292901 2.836429 BFGS: 322 16:26:13 -2221.766493 2.833068 BFGS: 323 16:26:13 -2222.241885 2.829300 BFGS: 324 16:26:13 -2222.719155 2.825105 BFGS: 325 16:26:13 -2223.198380 2.820475 BFGS: 326 16:26:13 -2223.679632 2.815401 BFGS: 327 16:26:14 -2224.163056 2.809879 BFGS: 328 16:26:14 -2224.650286 2.803094 BFGS: 329 16:26:14 -2225.138945 2.797519 BFGS: 330 16:26:14 -2225.630023 2.790212 BFGS: 331 16:26:14 -2226.123378 2.787439 BFGS: 332 16:26:14 -2226.620029 2.775511 BFGS: 333 16:26:14 -2227.118339 2.766843 BFGS: 334 16:26:14 -2227.619371 2.756621 BFGS: 335 16:26:15 -2228.122790 2.747329 BFGS: 336 16:26:15 -2228.628881 2.737348 BFGS: 337 16:26:15 -2229.137580 2.727361 BFGS: 338 16:26:15 -2229.648998 2.716944 BFGS: 339 16:26:15 -2230.163151 2.706290 BFGS: 340 16:26:15 -2230.680103 2.695296 BFGS: 341 16:26:16 -2231.199888 2.684020 BFGS: 342 16:26:16 -2231.722557 2.700121 BFGS: 343 16:26:16 -2232.248147 2.720855 BFGS: 344 16:26:16 -2232.776702 2.742013 BFGS: 345 16:26:16 -2233.308259 2.763583 BFGS: 346 16:26:16 -2233.842859 2.785554 BFGS: 347 16:26:16 -2234.380775 2.811671 BFGS: 348 16:26:16 -2234.922412 2.834381 BFGS: 349 16:26:16 -2235.466707 2.857159 BFGS: 350 16:26:16 -2236.014465 2.880705 BFGS: 351 16:26:17 -2236.565322 2.904465 BFGS: 352 16:26:17 -2237.119476 2.928624 BFGS: 353 16:26:17 -2237.676884 2.953078 BFGS: 354 16:26:17 -2238.237611 2.977852 BFGS: 355 16:26:17 -2238.801675 3.002919 BFGS: 356 16:26:17 -2239.369113 3.028277 BFGS: 357 16:26:17 -2239.939952 3.053911 BFGS: 358 16:26:17 -2240.514223 3.079814 BFGS: 359 16:26:18 -2241.091955 3.105976 BFGS: 360 16:26:18 -2241.673177 3.132388 BFGS: 361 16:26:18 -2242.257948 3.161380 BFGS: 362 16:26:18 -2242.846813 3.188399 BFGS: 363 16:26:18 -2243.439114 3.215530 BFGS: 364 16:26:18 -2244.035034 3.242898 BFGS: 365 16:26:18 -2244.634542 3.270453 BFGS: 366 16:26:18 -2245.237695 3.298211 BFGS: 367 16:26:18 -2245.844509 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16:26:50 -2639.851442 12.544028 BFGS: 658 16:26:50 -2641.869317 12.517757 BFGS: 659 16:26:50 -2643.883858 12.487844 BFGS: 660 16:26:50 -2645.897242 12.457965 BFGS: 661 16:26:51 -2647.907698 12.425364 BFGS: 662 16:26:51 -2649.917118 12.395605 BFGS: 663 16:26:51 -2651.922734 12.361212 BFGS: 664 16:26:51 -2653.926117 12.329619 BFGS: 665 16:26:51 -2655.927961 12.295239 BFGS: 666 16:26:51 -2657.926805 12.255426 BFGS: 667 16:26:51 -2659.923878 12.216113 BFGS: 668 16:26:51 -2661.916636 12.173748 BFGS: 669 16:26:51 -2663.906397 12.131579 BFGS: 670 16:26:52 -2665.890271 12.086646 BFGS: 671 16:26:52 -2667.868386 12.042014 BFGS: 672 16:26:52 -2669.836155 11.994973 BFGS: 673 16:26:52 -2671.791512 11.949060 BFGS: 674 16:26:52 -2673.727363 11.905058 BFGS: 675 16:26:52 -2675.641653 11.860337 BFGS: 676 16:26:52 -2677.528088 11.820624 BFGS: 677 16:26:52 -2679.392633 11.782588 BFGS: 678 16:26:52 -2681.226414 11.741244 BFGS: 679 16:26:53 -2683.042408 11.718473 BFGS: 680 16:26:53 -2684.825974 11.679081 BFGS: 681 16:26:53 -2686.597379 11.656775 BFGS: 682 16:26:53 -2688.331949 11.610255 BFGS: 683 16:26:53 -2690.063405 11.594214 BFGS: 684 16:26:53 -2691.756362 11.552257 BFGS: 685 16:26:53 -2693.445311 11.534467 BFGS: 686 16:26:53 -2695.104696 11.499426 BFGS: 687 16:26:53 -2696.754120 11.477432 BFGS: 688 16:26:54 -2698.382197 11.450739 BFGS: 689 16:26:54 -2699.997162 11.426672 BFGS: 690 16:26:54 -2701.595988 11.399072 BFGS: 691 16:26:54 -2703.182678 11.377599 BFGS: 692 16:26:54 -2704.752848 11.351338 BFGS: 693 16:26:54 -2706.312932 11.325308 BFGS: 694 16:26:54 -2707.860960 11.298835 BFGS: 695 16:26:54 -2709.398082 11.272588 BFGS: 696 16:26:54 -2710.924498 11.245892 BFGS: 697 16:26:55 -2712.441284 11.219185 BFGS: 698 16:26:55 -2713.948826 11.192098 BFGS: 699 16:26:55 -2715.448730 11.168318 BFGS: 700 16:26:55 -2716.938051 11.140948 BFGS: 701 16:26:55 -2718.421927 11.113437 BFGS: 702 16:26:55 -2719.899976 11.085698 BFGS: 703 16:26:55 -2721.372265 11.057586 BFGS: 704 16:26:55 -2722.839513 11.029328 BFGS: 705 16:26:56 -2724.302050 11.000754 BFGS: 706 16:26:56 -2725.760622 10.972063 BFGS: 707 16:26:56 -2727.215630 10.943141 BFGS: 708 16:26:56 -2728.668136 10.916850 BFGS: 709 16:26:56 -2730.115586 10.887876 BFGS: 710 16:26:56 -2731.562170 10.858954 BFGS: 711 16:26:56 -2733.008043 10.829939 BFGS: 712 16:26:56 -2734.453119 10.800706 BFGS: 713 16:26:57 -2735.897991 10.771578 BFGS: 714 16:26:57 -2737.342617 10.742307 BFGS: 715 16:26:57 -2738.787569 10.713174 BFGS: 716 16:26:57 -2740.232885 10.683964 BFGS: 717 16:26:57 -2741.679084 10.654890 BFGS: 718 16:26:57 -2743.126260 10.625760 BFGS: 719 16:26:57 -2744.574893 10.596726 BFGS: 720 16:26:57 -2746.025126 10.567602 BFGS: 721 16:26:57 -2747.477421 10.538481 BFGS: 722 16:26:58 -2748.931953 10.509166 BFGS: 723 16:26:58 -2750.389393 10.482427 BFGS: 724 16:26:58 -2751.848418 10.453346 BFGS: 725 16:26:58 -2753.310595 10.423192 BFGS: 726 16:26:58 -2754.776799 10.392630 BFGS: 727 16:26:58 -2756.246909 10.361251 BFGS: 728 16:26:58 -2757.721857 10.340391 BFGS: 729 16:26:58 -2759.190650 10.307358 BFGS: 730 16:26:59 -2760.671283 10.275382 BFGS: 731 16:26:59 -2762.155712 10.239381 BFGS: 732 16:26:59 -2763.646412 10.203543 BFGS: 733 16:26:59 -2765.139346 10.164565 BFGS: 734 16:26:59 -2766.636893 10.125338 BFGS: 735 16:26:59 -2768.137044 10.091014 BFGS: 736 16:26:59 -2769.636094 10.129346 BFGS: 737 16:26:59 -2771.139766 10.157591 BFGS: 738 16:27:00 -2772.648389 10.187345 BFGS: 739 16:27:00 -2774.155006 10.207080 BFGS: 740 16:27:00 -2775.665840 10.222313 BFGS: 741 16:27:00 -2777.178537 10.228941 BFGS: 742 16:27:00 -2778.694323 10.234045 BFGS: 743 16:27:00 -2780.211715 10.230513 BFGS: 744 16:27:00 -2781.730964 10.226267 BFGS: 745 16:27:00 -2783.251313 10.214519 BFGS: 746 16:27:00 -2784.773796 10.202577 BFGS: 747 16:27:01 -2786.297676 10.184041 BFGS: 748 16:27:01 -2787.825398 10.169550 BFGS: 749 16:27:01 -2789.351270 10.144448 BFGS: 750 16:27:01 -2790.886214 10.122352 BFGS: 751 16:27:01 -2792.417635 10.089577 BFGS: 752 16:27:01 -2793.963545 10.068336 BFGS: 753 16:27:01 -2795.508075 10.030764 BFGS: 754 16:27:01 -2797.065780 10.008405 BFGS: 755 16:27:02 -2798.624746 9.967431 BFGS: 756 16:27:02 -2800.203200 9.943158 BFGS: 757 16:27:02 -2801.781829 9.898277 BFGS: 758 16:27:02 -2803.392028 9.872659 BFGS: 759 16:27:02 -2804.994166 9.821475 BFGS: 760 16:27:02 -2806.654797 9.795601 BFGS: 761 16:27:02 -2808.283172 9.732961 BFGS: 762 16:27:02 -2810.020929 9.708112 BFGS: 763 16:27:03 -2811.692606 9.632608 BFGS: 764 16:27:03 -2813.489732 9.579784 BFGS: 765 16:27:03 -2815.242831 9.498725 BFGS: 766 16:27:03 -2817.131642 9.403174 BFGS: 767 16:27:03 -2818.992594 9.280312 BFGS: 768 16:27:03 -2820.976956 9.120961 BFGS: 769 16:27:03 -2822.955951 8.919612 BFGS: 770 16:27:03 -2825.014402 8.650045 BFGS: 771 16:27:03 -2827.041202 8.321855 BFGS: 772 16:27:04 -2829.049928 7.907497 BFGS: 773 16:27:04 -2830.961703 7.439716 BFGS: 774 16:27:04 -2832.755924 7.059692 BFGS: 775 16:27:04 -2834.402287 6.905134 BFGS: 776 16:27:04 -2835.902363 6.744316 BFGS: 777 16:27:04 -2837.262489 6.576329 BFGS: 778 16:27:04 -2838.503155 6.405369 BFGS: 779 16:27:04 -2839.641715 6.230309 BFGS: 780 16:27:05 -2840.699374 6.056639 BFGS: 781 16:27:05 -2841.690392 5.877161 BFGS: 782 16:27:05 -2842.631181 5.696529 BFGS: 783 16:27:05 -2843.530973 5.512212 BFGS: 784 16:27:05 -2844.401256 5.326138 BFGS: 785 16:27:05 -2845.247863 5.135407 BFGS: 786 16:27:05 -2846.079357 4.945184 BFGS: 787 16:27:05 -2846.898815 4.744117 BFGS: 788 16:27:06 -2847.711990 4.538640 BFGS: 789 16:27:06 -2848.514675 4.326323 BFGS: 790 16:27:06 -2849.301030 4.097980 BFGS: 791 16:27:06 -2850.037307 3.852480 BFGS: 792 16:27:06 -2850.699760 3.604036 BFGS: 793 16:27:06 -2851.265895 3.350189 BFGS: 794 16:27:06 -2851.755469 3.113443 BFGS: 795 16:27:06 -2852.173594 2.870241 BFGS: 796 16:27:07 -2852.543292 2.640393 BFGS: 797 16:27:07 -2852.871707 2.405839 BFGS: 798 16:27:07 -2853.169904 2.180675 BFGS: 799 16:27:07 -2853.444251 1.951540 BFGS: 800 16:27:07 -2853.699918 1.733614 BFGS: 801 16:27:07 -2853.940229 1.516301 BFGS: 802 16:27:07 -2854.167045 1.298071 BFGS: 803 16:27:07 -2854.382293 1.082776 BFGS: 804 16:27:08 -2854.584890 0.864916 BFGS: 805 16:27:08 -2854.776245 0.821241 BFGS: 806 16:27:08 -2854.951521 0.778826 BFGS: 807 16:27:08 -2855.108504 0.708036 BFGS: 808 16:27:08 -2855.242160 0.614851 BFGS: 809 16:27:08 -2855.344659 0.493337 BFGS: 810 16:27:08 -2855.405094 0.380036 BFGS: 811 16:27:08 -2855.418640 0.432598 BFGS: 812 16:27:09 -2855.426237 0.446594 BFGS: 813 16:27:09 -2855.432417 0.436442 BFGS: 814 16:27:09 -2855.443067 0.391630 BFGS: 815 16:27:09 -2855.446095 0.376039 BFGS: 816 16:27:09 -2855.452571 0.396955 BFGS: 817 16:27:09 -2855.457919 0.399475 BFGS: 818 16:27:09 -2855.475026 0.361146 BFGS: 819 16:27:09 -2855.492049 0.302169 BFGS: 820 16:27:10 -2855.503568 0.209571 BFGS: 821 16:27:10 -2855.507045 0.115489 BFGS: 822 16:27:10 -2855.507919 0.065226 BFGS: 823 16:27:10 -2855.508224 0.026969 BFGS: 824 16:27:10 -2855.508316 0.006553 BFGS: 825 16:27:10 -2855.508322 0.000620 BFGS: 826 16:27:10 -2855.508323 0.000068 BFGS: 827 16:27:11 -2855.508323 0.000013 BFGS: 828 16:27:11 -2855.508323 0.000002 BFGS: 829 16:27:11 -2855.508323 0.000000 BFGS: 830 16:27:11 -2855.508323 0.000000 Minimization converged after 830 steps. Maximum force component: 8.933713701648605e-09 eV/Angstrom Maximum stress component: 2.2479522106820638e-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', '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 = [[0.25 0.6519914 0.1519914 ] [0.75 0.3480086 0.1519914 ] [0.75 0.6519914 0.8480086 ] [0.25 0.3480086 0.8480086 ] [0.1519914 0.25 0.6519914 ] [0.1519914 0.75 0.3480086 ] [0.8480086 0.75 0.6519914 ] [0.8480086 0.25 0.3480086 ] [0.6519914 0.1519914 0.25 ] [0.3480086 0.1519914 0.75 ] [0.6519914 0.8480086 0.75 ] [0.3480086 0.8480086 0.25 ] [0.25 0.8480086 0.3480086 ] [0.75 0.1519914 0.3480086 ] [0.75 0.8480086 0.6519914 ] [0.25 0.1519914 0.6519914 ] [0.3480086 0.25 0.8480086 ] [0.3480086 0.75 0.1519914 ] [0.6519914 0.75 0.8480086 ] [0.6519914 0.25 0.1519914 ] [0.8480086 0.3480086 0.25 ] [0.1519914 0.3480086 0.75 ] [0.8480086 0.6519914 0.75 ] [0.1519914 0.6519914 0.25 ] [0.25 0.5475731 0.9524269 ] [0.75 0.4524269 0.9524269 ] [0.75 0.5475731 0.0475731 ] [0.25 0.4524269 0.0475731 ] [0.9524269 0.25 0.5475731 ] [0.9524269 0.75 0.4524269 ] [0.0475731 0.75 0.5475731 ] [0.0475731 0.25 0.4524269 ] [0.5475731 0.9524269 0.25 ] [0.4524269 0.9524269 0.75 ] [0.5475731 0.0475731 0.75 ] [0.4524269 0.0475731 0.25 ] [0.25 0.9524269 0.5475731 ] [0.75 0.0475731 0.5475731 ] [0.75 0.9524269 0.4524269 ] [0.25 0.0475731 0.4524269 ] [0.5475731 0.25 0.9524269 ] [0.5475731 0.75 0.0475731 ] [0.4524269 0.75 0.9524269 ] [0.4524269 0.25 0.0475731 ] [0.9524269 0.5475731 0.25 ] [0.0475731 0.5475731 0.75 ] [0.9524269 0.4524269 0.75 ] [0.0475731 0.4524269 0.25 ] [0.34642805 0.34642805 0.95571779] [0.65357195 0.65357195 0.95571779] [0.65357195 0.34642805 0.04428221] [0.34642805 0.65357195 0.04428221] [0.95571779 0.34642805 0.34642805] [0.95571779 0.65357195 0.65357195] [0.04428221 0.65357195 0.34642805] [0.04428221 0.34642805 0.65357195] [0.34642805 0.95571779 0.34642805] [0.65357195 0.95571779 0.65357195] [0.34642805 0.04428221 0.65357195] [0.65357195 0.04428221 0.34642805] [0.84642805 0.84642805 0.54428221] [0.15357195 0.15357195 0.54428221] [0.84642805 0.15357195 0.45571779] [0.15357195 0.84642805 0.45571779] [0.84642805 0.45571779 0.15357195] [0.15357195 0.45571779 0.84642805] [0.15357195 0.54428221 0.15357195] [0.84642805 0.54428221 0.84642805] [0.45571779 0.84642805 0.15357195] [0.45571779 0.15357195 0.84642805] [0.54428221 0.84642805 0.84642805] [0.54428221 0.15357195 0.15357195] [0.06649633 0.06649633 0.47394201] [0.93350367 0.93350367 0.47394201] [0.93350367 0.06649633 0.52605799] [0.06649633 0.93350367 0.52605799] [0.47394201 0.06649633 0.06649633] [0.47394201 0.93350367 0.93350367] [0.52605799 0.93350367 0.06649633] [0.52605799 0.06649633 0.93350367] [0.06649633 0.47394201 0.06649633] [0.93350367 0.47394201 0.93350367] [0.06649633 0.52605799 0.93350367] [0.93350367 0.52605799 0.06649633] [0.56649633 0.56649633 0.02605799] [0.43350367 0.43350367 0.02605799] [0.56649633 0.43350367 0.97394201] [0.43350367 0.56649633 0.97394201] [0.56649633 0.97394201 0.43350367] [0.43350367 0.97394201 0.56649633] [0.43350367 0.02605799 0.43350367] [0.56649633 0.02605799 0.56649633] [0.97394201 0.56649633 0.43350367] [0.97394201 0.43350367 0.56649633] [0.02605799 0.56649633 0.56649633] [0.02605799 0.43350367 0.43350367] [0.49865578 0.812677 0.34489082] [0.50134422 0.187323 0.34489082] [0.50134422 0.812677 0.65510918] [0.49865578 0.187323 0.65510918] [0.34489082 0.49865578 0.812677 ] [0.34489082 0.50134422 0.187323 ] [0.65510918 0.50134422 0.812677 ] [0.65510918 0.49865578 0.187323 ] [0.812677 0.34489082 0.49865578] [0.187323 0.34489082 0.50134422] [0.812677 0.65510918 0.50134422] [0.187323 0.65510918 0.49865578] [0.312677 0.99865578 0.15510918] [0.687323 0.00134422 0.15510918] [0.312677 0.00134422 0.84489082] [0.687323 0.99865578 0.84489082] [0.99865578 0.84489082 0.687323 ] [0.00134422 0.84489082 0.312677 ] [0.00134422 0.15510918 0.687323 ] [0.99865578 0.15510918 0.312677 ] [0.84489082 0.312677 0.00134422] [0.84489082 0.687323 0.99865578] [0.15510918 0.312677 0.99865578] [0.15510918 0.687323 0.00134422] [0.00134422 0.687323 0.15510918] [0.99865578 0.312677 0.15510918] [0.99865578 0.687323 0.84489082] [0.00134422 0.312677 0.84489082] [0.15510918 0.00134422 0.687323 ] [0.15510918 0.99865578 0.312677 ] [0.84489082 0.99865578 0.687323 ] [0.84489082 0.00134422 0.312677 ] [0.687323 0.15510918 0.00134422] [0.312677 0.15510918 0.99865578] [0.687323 0.84489082 0.99865578] [0.312677 0.84489082 0.00134422] [0.187323 0.50134422 0.34489082] [0.812677 0.49865578 0.34489082] [0.187323 0.49865578 0.65510918] [0.812677 0.50134422 0.65510918] [0.50134422 0.65510918 0.812677 ] [0.49865578 0.65510918 0.187323 ] [0.49865578 0.34489082 0.812677 ] [0.50134422 0.34489082 0.187323 ] [0.65510918 0.187323 0.49865578] [0.65510918 0.812677 0.50134422] [0.34489082 0.187323 0.50134422] [0.34489082 0.812677 0.49865578]] cellpar = Cell([[9.202652787427537, -3.8869877628006656e-33, -3.4272190588690604e-33], [2.7572812773710164e-32, 9.202652787427537, -3.929816994728377e-18], [1.9131884948555654e-33, -3.929816994728328e-18, 9.202652787427537]]) forces = [[ 2.86242999e-41 8.93371370e-09 8.93371370e-09] [-2.49097453e-41 -8.93371370e-09 8.93371370e-09] [ 2.49097453e-41 8.93371370e-09 -8.93371370e-09] [-2.86242999e-41 -8.93371370e-09 -8.93371370e-09] [ 8.93371370e-09 -3.77625376e-27 8.93371370e-09] [ 8.93371370e-09 3.81497170e-27 -8.93371370e-09] [-8.93371370e-09 -3.81497170e-27 8.93371370e-09] [-8.93371370e-09 3.75689479e-27 -8.93371370e-09] [ 8.93371370e-09 8.93371370e-09 -3.85368963e-27] [-8.93371370e-09 8.93371370e-09 -3.81497170e-27] [ 8.93371370e-09 -8.93371370e-09 3.81497170e-27] [-8.93371370e-09 -8.93371370e-09 3.85368963e-27] [-1.93589680e-29 -8.93371370e-09 -8.93371370e-09] [-1.93589680e-29 8.93371370e-09 -8.93371370e-09] [-3.87179360e-29 -8.93371370e-09 8.93371370e-09] [ 2.86242999e-41 8.93371370e-09 8.93371370e-09] [-8.93371370e-09 3.77625376e-27 -8.93371370e-09] [-8.93371370e-09 -3.81497170e-27 8.93371370e-09] [ 8.93371370e-09 3.81497170e-27 -8.93371370e-09] [ 8.93371370e-09 -3.81497170e-27 8.93371370e-09] [-8.93371370e-09 -8.93371370e-09 3.81497170e-27] [ 8.93371370e-09 -8.93371370e-09 3.81497170e-27] [-8.93371370e-09 8.93371370e-09 -3.83433067e-27] [ 8.93371370e-09 8.93371370e-09 -3.83433067e-27] [ 2.90384520e-29 1.41776970e-09 -1.41776970e-09] [-8.22756141e-29 -1.41776970e-09 -1.41776970e-09] [ 4.54264222e-42 1.41776970e-09 1.41776970e-09] [-3.87179360e-29 -1.41776970e-09 1.41776970e-09] [-1.41776970e-09 -6.24790421e-28 1.41776970e-09] [-1.41776970e-09 5.95751969e-28 -1.41776970e-09] [ 1.41776970e-09 -6.05431453e-28 1.41776970e-09] [ 1.41776970e-09 6.44149389e-28 -1.41776970e-09] [ 1.41776970e-09 -1.41776970e-09 5.66713517e-28] [-1.41776970e-09 -1.41776970e-09 6.82867325e-28] [ 1.41776970e-09 1.41776970e-09 -6.05431453e-28] [-1.41776970e-09 1.41776970e-09 -6.24790421e-28] [ 3.87179360e-29 -1.41776970e-09 1.41776970e-09] [ 8.22756141e-29 1.41776970e-09 1.41776970e-09] [-4.54264222e-42 -1.41776970e-09 -1.41776970e-09] [-2.90384520e-29 1.41776970e-09 -1.41776970e-09] [ 1.41776970e-09 5.90912227e-28 -1.41776970e-09] [ 1.41776970e-09 -5.66713517e-28 1.41776970e-09] [-1.41776970e-09 6.05431453e-28 -1.41776970e-09] [-1.41776970e-09 -6.05431453e-28 1.41776970e-09] [-1.41776970e-09 1.41776970e-09 -5.18316097e-28] [ 1.41776970e-09 1.41776970e-09 -5.66713517e-28] [-1.41776970e-09 -1.41776970e-09 6.10271195e-28] [ 1.41776970e-09 -1.41776970e-09 6.82867325e-28] [ 2.36626720e-09 2.36626720e-09 3.62740951e-09] [-2.36626720e-09 -2.36626720e-09 3.62740951e-09] [-2.36626720e-09 2.36626720e-09 -3.62740951e-09] [ 2.36626720e-09 -2.36626720e-09 -3.62740951e-09] [ 3.62740951e-09 2.36626720e-09 2.36626720e-09] [ 3.62740951e-09 -2.36626720e-09 -2.36626720e-09] [-3.62740951e-09 -2.36626720e-09 2.36626720e-09] [-3.62740951e-09 2.36626720e-09 -2.36626720e-09] [ 2.36626720e-09 3.62740951e-09 2.36626720e-09] [-2.36626720e-09 3.62740951e-09 -2.36626720e-09] [ 2.36626720e-09 -3.62740951e-09 -2.36626720e-09] [-2.36626720e-09 -3.62740951e-09 2.36626720e-09] [ 2.36626720e-09 2.36626720e-09 -3.62740951e-09] [-2.36626720e-09 -2.36626720e-09 -3.62740951e-09] [ 2.36626720e-09 -2.36626720e-09 3.62740951e-09] [-2.36626720e-09 2.36626720e-09 3.62740951e-09] [ 2.36626720e-09 3.62740951e-09 -2.36626720e-09] [-2.36626720e-09 3.62740951e-09 2.36626720e-09] [-2.36626720e-09 -3.62740951e-09 -2.36626720e-09] [ 2.36626720e-09 -3.62740951e-09 2.36626720e-09] [ 3.62740951e-09 2.36626720e-09 -2.36626720e-09] [ 3.62740951e-09 -2.36626720e-09 2.36626720e-09] [-3.62740951e-09 2.36626720e-09 2.36626720e-09] [-3.62740951e-09 -2.36626720e-09 -2.36626720e-09] [-3.46716126e-10 -3.46716126e-10 -7.03288742e-10] [ 3.46716126e-10 3.46716126e-10 -7.03288742e-10] [ 3.46716126e-10 -3.46716126e-10 7.03288742e-10] [-3.46716126e-10 3.46716126e-10 7.03288742e-10] [-7.03288742e-10 -3.46716126e-10 -3.46716126e-10] [-7.03288742e-10 3.46716126e-10 3.46716126e-10] [ 7.03288742e-10 3.46716126e-10 -3.46716126e-10] [ 7.03288742e-10 -3.46716126e-10 3.46716126e-10] [-3.46716126e-10 -7.03288742e-10 -3.46716126e-10] [ 3.46716126e-10 -7.03288742e-10 3.46716126e-10] [-3.46716126e-10 7.03288742e-10 3.46716126e-10] [ 3.46716126e-10 7.03288742e-10 -3.46716126e-10] [-3.46716126e-10 -3.46716126e-10 7.03288742e-10] [ 3.46716126e-10 3.46716126e-10 7.03288742e-10] [-3.46716126e-10 3.46716126e-10 -7.03288742e-10] [ 3.46716126e-10 -3.46716126e-10 -7.03288742e-10] [-3.46716126e-10 -7.03288742e-10 3.46716126e-10] [ 3.46716126e-10 -7.03288742e-10 -3.46716126e-10] [ 3.46716126e-10 7.03288742e-10 3.46716126e-10] [-3.46716126e-10 7.03288742e-10 -3.46716126e-10] [-7.03288742e-10 -3.46716126e-10 3.46716126e-10] [-7.03288742e-10 3.46716126e-10 -3.46716126e-10] [ 7.03288742e-10 -3.46716126e-10 -3.46716126e-10] [ 7.03288742e-10 3.46716126e-10 3.46716126e-10] [-3.43326617e-09 6.84543233e-09 6.08929753e-09] [ 3.43326617e-09 -6.84543233e-09 6.08929753e-09] [ 3.43326617e-09 6.84543233e-09 -6.08929753e-09] [-3.43326617e-09 -6.84543233e-09 -6.08929753e-09] [ 6.08929753e-09 -3.43326617e-09 6.84543233e-09] [ 6.08929753e-09 3.43326617e-09 -6.84543233e-09] [-6.08929753e-09 3.43326617e-09 6.84543233e-09] [-6.08929753e-09 -3.43326617e-09 -6.84543233e-09] [ 6.84543233e-09 6.08929753e-09 -3.43326617e-09] [-6.84543233e-09 6.08929753e-09 3.43326617e-09] [ 6.84543233e-09 -6.08929753e-09 3.43326617e-09] [-6.84543233e-09 -6.08929753e-09 -3.43326617e-09] [ 6.84543233e-09 -3.43326617e-09 -6.08929753e-09] [-6.84543233e-09 3.43326617e-09 -6.08929753e-09] [ 6.84543233e-09 3.43326617e-09 6.08929753e-09] [-6.84543233e-09 -3.43326617e-09 6.08929753e-09] [-3.43326617e-09 6.08929753e-09 -6.84543233e-09] [ 3.43326617e-09 6.08929753e-09 6.84543233e-09] [ 3.43326617e-09 -6.08929753e-09 -6.84543233e-09] [-3.43326617e-09 -6.08929753e-09 6.84543233e-09] [ 6.08929753e-09 6.84543233e-09 3.43326617e-09] [ 6.08929753e-09 -6.84543233e-09 -3.43326617e-09] [-6.08929753e-09 6.84543233e-09 -3.43326617e-09] [-6.08929753e-09 -6.84543233e-09 3.43326617e-09] [ 3.43326617e-09 -6.84543233e-09 -6.08929753e-09] [-3.43326617e-09 6.84543233e-09 -6.08929753e-09] [-3.43326617e-09 -6.84543233e-09 6.08929753e-09] [ 3.43326617e-09 6.84543233e-09 6.08929753e-09] [-6.08929753e-09 3.43326617e-09 -6.84543233e-09] [-6.08929753e-09 -3.43326617e-09 6.84543233e-09] [ 6.08929753e-09 -3.43326617e-09 -6.84543233e-09] [ 6.08929753e-09 3.43326617e-09 6.84543233e-09] [-6.84543233e-09 -6.08929753e-09 3.43326617e-09] [ 6.84543233e-09 -6.08929753e-09 -3.43326617e-09] [-6.84543233e-09 6.08929753e-09 -3.43326617e-09] [ 6.84543233e-09 6.08929753e-09 3.43326617e-09] [-6.84543233e-09 3.43326617e-09 6.08929753e-09] [ 6.84543233e-09 -3.43326617e-09 6.08929753e-09] [-6.84543233e-09 -3.43326617e-09 -6.08929753e-09] [ 6.84543233e-09 3.43326617e-09 -6.08929753e-09] [ 3.43326617e-09 -6.08929753e-09 6.84543233e-09] [-3.43326617e-09 -6.08929753e-09 -6.84543233e-09] [-3.43326617e-09 6.08929753e-09 6.84543233e-09] [ 3.43326617e-09 6.08929753e-09 -6.84543233e-09] [-6.08929753e-09 -6.84543233e-09 -3.43326617e-09] [-6.08929753e-09 6.84543233e-09 3.43326617e-09] [ 6.08929753e-09 -6.84543233e-09 3.43326617e-09] [ 6.08929753e-09 6.84543233e-09 -3.43326617e-09]] stress = [ 2.24795221e-10 2.24795221e-10 2.24795221e-10 -1.30376574e-27 4.96790278e-32 -1.35685498e-49] energy per atom = -19.829918906612882 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0