element(s): ['H', 'Na', 'O', 'Si'] AFLOW prototype label: A3BC6D2_oF192_43_3b_b_6b_2b Parameter names: ['a', 'b/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: ['18.3115', '0.8922262', '0.39348497', '0.36286373', '0.23380678', '0.7453673', '0.36939137', '0.2445178', '0.52623677', '0.32401607', '0.16275425', '0.96596173', '0.48697395', '0.11010445', '0.88614754', '0.41280568', '0.080704381', '0.42903961', '0.27396152', '0.089172575', '0.31542403', '0.33412588', '0.2412522', '0.62849995', '0.3936987', '0.20835124', '0.96317775', '0.27523278', '0.13014206', '0.94951079', '0.43477789', '0.23486207', '0.32231612', '0.47570297', '0.14736911', '0.37460131', '0.34167617', '0.025210689', '0.3703171'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.51619322 0.11286373 0.7453673 ] [0.5054822 0.11939137 0.52623677] [0.58724575 0.07401607 0.96596173] [0.63989555 0.23697395 0.88614754] [0.66929562 0.16280568 0.42903961] [0.66082743 0.02396152 0.31542403] [0.5087478 0.08412588 0.62849995] [0.54164876 0.1436987 0.96317775] [0.61985794 0.02523278 0.94951079] [0.51513793 0.18477789 0.32231612] [0.60263089 0.22570297 0.37460131] [0.72478931 0.09167617 0.3703171 ]] spacegroup = 43 cell = [[16.338, 0, 0], [0, 18.3115, 0], [0, 0, 7.2053]] ========================================= Step Time Energy fmax BFGS: 0 22:09:31 -1024.826957 51.0481 BFGS: 1 22:09:32 -1095.502344 23.4551 BFGS: 2 22:09:34 -1157.749098 22.1042 BFGS: 3 22:09:36 -1198.083097 20.7694 BFGS: 4 22:09:41 -1224.863256 17.3423 BFGS: 5 22:09:43 -1247.798883 15.7047 BFGS: 6 22:09:44 -1266.452104 15.9154 BFGS: 7 22:09:46 -1282.947816 15.2627 BFGS: 8 22:09:50 -1299.443805 12.9070 BFGS: 9 22:09:53 -1309.109261 8.5284 BFGS: 10 22:09:56 -1314.314230 6.1392 BFGS: 11 22:09:58 -1319.599565 5.4485 BFGS: 12 22:10:00 -1323.544431 5.3429 BFGS: 13 22:10:03 -1327.639834 5.2727 BFGS: 14 22:10:04 -1331.592347 5.2055 BFGS: 15 22:10:06 -1335.540331 6.6327 BFGS: 16 22:10:08 -1339.446870 8.4759 BFGS: 17 22:10:10 -1343.503852 10.4924 BFGS: 18 22:10:11 -1347.589971 12.7069 BFGS: 19 22:10:12 -1352.279670 16.2470 BFGS: 20 22:10:14 -1356.904625 22.0811 BFGS: 21 22:10:15 -1362.338834 24.2466 BFGS: 22 22:10:16 -1368.952432 25.6513 BFGS: 23 22:10:17 -1377.361637 26.6834 BFGS: 24 22:10:20 -1385.903013 25.6249 BFGS: 25 22:10:21 -1394.090685 23.4622 BFGS: 26 22:10:22 -1399.901823 19.0772 BFGS: 27 22:10:24 -1404.272803 17.1107 BFGS: 28 22:10:25 -1408.094122 14.6813 BFGS: 29 22:10:26 -1411.715375 13.6647 BFGS: 30 22:10:28 -1415.149863 12.3374 BFGS: 31 22:10:30 -1418.498159 11.3020 BFGS: 32 22:10:31 -1421.749806 10.3107 BFGS: 33 22:10:33 -1424.934431 9.3455 BFGS: 34 22:10:33 -1428.044864 8.4504 BFGS: 35 22:10:34 -1431.097155 7.5617 BFGS: 36 22:10:36 -1434.087171 6.7557 BFGS: 37 22:10:38 -1437.032610 6.0836 BFGS: 38 22:10:39 -1439.937847 5.6089 BFGS: 39 22:10:41 -1442.816167 5.4951 BFGS: 40 22:10:42 -1445.673285 5.5476 BFGS: 41 22:10:44 -1448.514275 5.6007 BFGS: 42 22:10:45 -1451.347117 5.6502 BFGS: 43 22:10:47 -1454.166395 5.6986 BFGS: 44 22:10:48 -1456.971468 5.7447 BFGS: 45 22:10:50 -1459.758529 5.7896 BFGS: 46 22:10:51 -1462.528534 5.8342 BFGS: 47 22:10:53 -1465.273838 5.8768 BFGS: 48 22:10:54 -1467.997951 5.9198 BFGS: 49 22:10:55 -1470.696917 5.9599 BFGS: 50 22:10:56 -1473.373850 6.0002 BFGS: 51 22:10:57 -1476.025250 6.0364 BFGS: 52 22:11:00 -1478.654196 6.0764 BFGS: 53 22:11:02 -1481.257519 6.1103 BFGS: 54 22:11:03 -1483.834559 6.1452 BFGS: 55 22:11:05 -1486.387988 6.1803 BFGS: 56 22:11:07 -1488.917640 6.2150 BFGS: 57 22:11:08 -1491.426887 6.3449 BFGS: 58 22:11:10 -1493.910825 6.6819 BFGS: 59 22:11:11 -1496.364923 7.0314 BFGS: 60 22:11:13 -1498.788870 7.4012 BFGS: 61 22:11:15 -1501.173167 7.7624 BFGS: 62 22:11:17 -1503.512569 8.1364 BFGS: 63 22:11:17 -1505.796031 8.5052 BFGS: 64 22:11:19 -1508.006077 8.8782 BFGS: 65 22:11:20 -1510.105882 9.2331 BFGS: 66 22:11:21 -1512.002805 9.5788 BFGS: 67 22:11:22 -1513.897253 9.8845 BFGS: 68 22:11:24 -1515.689395 10.1722 BFGS: 69 22:11:25 -1517.385092 10.4517 BFGS: 70 22:11:26 -1519.018150 10.7153 BFGS: 71 22:11:27 -1520.601709 10.9791 BFGS: 72 22:11:28 -1522.180962 11.2459 BFGS: 73 22:11:30 -1523.765522 11.5218 BFGS: 74 22:11:31 -1525.349640 11.8102 BFGS: 75 22:11:32 -1526.944437 12.0959 BFGS: 76 22:11:33 -1528.568324 12.3932 BFGS: 77 22:11:34 -1530.254680 12.6906 BFGS: 78 22:11:35 -1532.144213 13.0004 BFGS: 79 22:11:36 -1534.804206 13.3168 BFGS: 80 22:11:37 -1536.655340 13.6207 BFGS: 81 22:11:38 -1538.486708 13.9093 BFGS: 82 22:11:39 -1540.299070 14.1901 BFGS: 83 22:11:40 -1542.095547 14.4673 BFGS: 84 22:11:41 -1543.877981 14.7368 BFGS: 85 22:11:42 -1545.650286 15.0086 BFGS: 86 22:11:43 -1547.412626 15.2738 BFGS: 87 22:11:44 -1549.166764 15.5354 BFGS: 88 22:11:45 -1550.914314 15.7968 BFGS: 89 22:11:47 -1552.657685 16.0546 BFGS: 90 22:11:48 -1554.398277 16.3136 BFGS: 91 22:11:49 -1556.139917 16.5698 BFGS: 92 22:11:50 -1557.880372 16.8335 BFGS: 93 22:11:51 -1559.620711 17.1023 BFGS: 94 22:11:52 -1561.361377 17.3704 BFGS: 95 22:11:53 -1563.100880 17.6392 BFGS: 96 22:11:54 -1564.836379 17.9071 BFGS: 97 22:11:55 -1566.568048 18.1757 BFGS: 98 22:11:56 -1568.295149 18.4424 BFGS: 99 22:11:58 -1570.019131 18.7120 BFGS: 100 22:12:00 -1571.740340 18.9784 BFGS: 101 22:12:02 -1573.456812 19.2486 BFGS: 102 22:12:05 -1575.169286 19.5158 BFGS: 103 22:12:07 -1576.877600 19.7865 BFGS: 104 22:12:07 -1578.583339 20.0557 BFGS: 105 22:12:09 -1580.285999 20.3320 BFGS: 106 22:12:10 -1581.988607 20.6093 BFGS: 107 22:12:11 -1583.689928 20.8889 BFGS: 108 22:12:12 -1585.392662 21.1694 BFGS: 109 22:12:13 -1587.091772 21.4517 BFGS: 110 22:12:15 -1588.788862 21.7346 BFGS: 111 22:12:17 -1590.483131 22.0189 BFGS: 112 22:12:19 -1592.176024 22.3044 BFGS: 113 22:12:22 -1593.867064 22.5916 BFGS: 114 22:12:24 -1595.557432 22.8811 BFGS: 115 22:12:26 -1597.247182 23.1721 BFGS: 116 22:12:27 -1598.938140 23.4650 BFGS: 117 22:12:29 -1600.638487 23.7733 BFGS: 118 22:12:30 -1602.342892 24.0731 BFGS: 119 22:12:31 -1604.071584 24.3702 BFGS: 120 22:12:32 -1605.844018 24.6866 BFGS: 121 22:12:34 -1607.677742 25.0052 BFGS: 122 22:12:35 -1609.641082 25.3798 BFGS: 123 22:12:36 -1611.781700 25.7517 BFGS: 124 22:12:37 -1614.192902 26.2399 BFGS: 125 22:12:39 -1616.747351 26.6146 BFGS: 126 22:12:40 -1619.447978 27.2149 BFGS: 127 22:12:41 -1622.066562 27.9307 BFGS: 128 22:12:42 -1625.531498 28.3673 BFGS: 129 22:12:43 -1629.251095 28.9299 BFGS: 130 22:12:44 -1633.603811 29.5413 BFGS: 131 22:12:45 -1638.401518 30.1659 BFGS: 132 22:12:46 -1643.829681 30.8502 BFGS: 133 22:12:48 -1650.138472 31.5444 BFGS: 134 22:12:49 -1657.016115 32.2647 BFGS: 135 22:12:50 -1665.565881 32.9945 BFGS: 136 22:12:52 -1674.562570 33.6982 BFGS: 137 22:12:53 -1687.196996 34.4476 BFGS: 138 22:12:55 -1702.969877 35.2699 BFGS: 139 22:12:56 -1715.392133 35.5560 BFGS: 140 22:12:57 -1720.016362 35.4418 BFGS: 141 22:12:59 -1723.702556 35.3027 BFGS: 142 22:13:00 -1727.452016 35.1627 BFGS: 143 22:13:01 -1731.052815 35.0039 BFGS: 144 22:13:02 -1734.747274 34.8528 BFGS: 145 22:13:04 -1738.348470 34.6766 BFGS: 146 22:13:05 -1741.996376 34.5021 BFGS: 147 22:13:07 -1745.601886 34.3028 BFGS: 148 22:13:08 -1749.248373 34.1025 BFGS: 149 22:13:09 -1752.844522 33.8799 BFGS: 150 22:13:11 -1756.497475 33.6515 BFGS: 151 22:13:12 -1760.111734 33.4015 BFGS: 152 22:13:13 -1763.784860 33.1431 BFGS: 153 22:13:14 -1767.420404 32.8610 BFGS: 154 22:13:16 -1771.100377 32.5744 BFGS: 155 22:13:17 -1774.729815 32.2695 BFGS: 156 22:13:18 -1778.407043 31.9521 BFGS: 157 22:13:19 -1782.038161 31.6233 BFGS: 158 22:13:20 -1785.714160 31.2769 BFGS: 159 22:13:22 -1789.329137 30.9265 BFGS: 160 22:13:24 -1793.004282 30.5489 BFGS: 161 22:13:25 -1796.651926 30.1675 BFGS: 162 22:13:27 -1800.344326 29.7596 BFGS: 163 22:13:29 -1804.024463 29.3444 BFGS: 164 22:13:30 -1807.740206 28.9024 BFGS: 165 22:13:31 -1811.445997 28.4487 BFGS: 166 22:13:32 -1815.178990 27.9680 BFGS: 167 22:13:33 -1818.912076 27.4688 BFGS: 168 22:13:34 -1822.645469 26.9512 BFGS: 169 22:13:36 -1826.367458 26.4164 BFGS: 170 22:13:36 -1830.090190 25.8640 BFGS: 171 22:13:37 -1833.790704 25.2989 BFGS: 172 22:13:38 -1837.493287 24.7196 BFGS: 173 22:13:40 -1841.156622 24.1294 BFGS: 174 22:13:41 -1844.836000 23.5937 BFGS: 175 22:13:42 -1848.441525 23.8407 BFGS: 176 22:13:44 -1852.099562 24.2080 BFGS: 177 22:13:45 -1855.662598 24.4000 BFGS: 178 22:13:46 -1859.278404 24.7711 BFGS: 179 22:13:48 -1862.835942 24.9458 BFGS: 180 22:13:50 -1866.384628 25.2332 BFGS: 181 22:13:51 -1869.977478 25.4177 BFGS: 182 22:13:51 -1873.492183 25.5856 BFGS: 183 22:13:53 -1877.121151 25.7434 BFGS: 184 22:13:54 -1880.691410 25.8085 BFGS: 185 22:13:56 -1884.362461 25.8784 BFGS: 186 22:13:57 -1888.002403 25.8453 BFGS: 187 22:13:58 -1891.725358 25.8072 BFGS: 188 22:13:59 -1895.416386 25.6619 BFGS: 189 22:14:01 -1899.171006 25.5212 BFGS: 190 22:14:03 -1902.841586 25.2615 BFGS: 191 22:14:04 -1906.596006 25.0657 BFGS: 192 22:14:05 -1910.182738 24.6980 BFGS: 193 22:14:06 -1913.866056 24.4617 BFGS: 194 22:14:08 -1917.406226 24.0873 BFGS: 195 22:14:10 -1920.964850 23.7963 BFGS: 196 22:14:11 -1924.465661 23.4553 BFGS: 197 22:14:12 -1927.937389 23.1479 BFGS: 198 22:14:13 -1931.395972 22.8217 BFGS: 199 22:14:14 -1934.828644 22.5149 BFGS: 200 22:14:16 -1938.267565 22.1829 BFGS: 201 22:14:17 -1941.701088 21.8652 BFGS: 202 22:14:17 -1945.150923 21.5245 BFGS: 203 22:14:19 -1948.587654 21.1961 BFGS: 204 22:14:21 -1952.037760 21.0870 BFGS: 205 22:14:23 -1955.470553 21.1475 BFGS: 206 22:14:24 -1958.939429 21.2690 BFGS: 207 22:14:25 -1962.395955 21.3693 BFGS: 208 22:14:27 -1965.907744 21.4735 BFGS: 209 22:14:28 -1969.417564 21.5441 BFGS: 210 22:14:29 -1973.006160 21.5993 BFGS: 211 22:14:30 -1976.639669 21.6095 BFGS: 212 22:14:32 -1980.358556 21.6780 BFGS: 213 22:14:33 -1984.145450 21.7613 BFGS: 214 22:14:35 -1987.994409 21.7850 BFGS: 215 22:14:36 -1991.910451 21.7034 BFGS: 216 22:14:38 -1995.873583 21.5550 BFGS: 217 22:14:39 -1999.878279 21.6016 BFGS: 218 22:14:40 -2003.900032 22.3407 BFGS: 219 22:14:41 -2007.947288 23.0295 BFGS: 220 22:14:42 -2011.978669 23.6908 BFGS: 221 22:14:43 -2016.022746 24.2680 BFGS: 222 22:14:45 -2020.022945 24.8404 BFGS: 223 22:14:46 -2024.029769 25.3127 BFGS: 224 22:14:47 -2027.996523 25.7886 BFGS: 225 22:14:48 -2031.963489 26.1683 BFGS: 226 22:14:49 -2035.903201 26.5510 BFGS: 227 22:14:50 -2039.851917 26.8355 BFGS: 228 22:14:51 -2043.780577 27.1231 BFGS: 229 22:14:52 -2047.727109 27.2900 BFGS: 230 22:14:53 -2051.651154 27.4632 BFGS: 231 22:14:55 -2055.597571 27.4740 BFGS: 232 22:14:57 -2059.513061 27.5004 BFGS: 233 22:14:59 -2063.452761 27.3036 BFGS: 234 22:15:01 -2067.343940 27.1352 BFGS: 235 22:15:03 -2071.275453 26.6969 BFGS: 236 22:15:04 -2075.148431 26.2812 BFGS: 237 22:15:07 -2079.058437 25.6007 BFGS: 238 22:15:08 -2082.918614 24.9126 BFGS: 239 22:15:10 -2086.803285 24.8924 BFGS: 240 22:15:11 -2090.661853 25.3375 BFGS: 241 22:15:13 -2094.515009 25.7731 BFGS: 242 22:15:14 -2098.365564 26.0335 BFGS: 243 22:15:15 -2102.168164 26.2724 BFGS: 244 22:15:15 -2105.985245 26.3366 BFGS: 245 22:15:17 -2109.723761 26.3675 BFGS: 246 22:15:17 -2113.467725 26.2420 BFGS: 247 22:15:18 -2117.104051 26.0806 BFGS: 248 22:15:19 -2120.719555 25.7904 BFGS: 249 22:15:19 -2124.227162 25.4768 BFGS: 250 22:15:20 -2127.714188 25.0710 BFGS: 251 22:15:21 -2131.116107 24.6577 BFGS: 252 22:15:22 -2134.500870 24.1898 BFGS: 253 22:15:23 -2137.844189 23.7189 BFGS: 254 22:15:24 -2141.173072 23.2178 BFGS: 255 22:15:25 -2144.483056 22.7224 BFGS: 256 22:15:26 -2147.800371 22.2101 BFGS: 257 22:15:28 -2151.117771 21.7026 BFGS: 258 22:15:29 -2154.440443 21.1805 BFGS: 259 22:15:30 -2157.774008 20.6676 BFGS: 260 22:15:30 -2161.111684 20.1420 BFGS: 261 22:15:31 -2164.453892 19.6310 BFGS: 262 22:15:31 -2167.781927 19.1117 BFGS: 263 22:15:31 -2171.114454 18.6144 BFGS: 264 22:15:32 -2174.421798 18.1117 BFGS: 265 22:15:33 -2177.709379 17.6480 BFGS: 266 22:15:34 -2180.949042 17.1835 BFGS: 267 22:15:35 -2184.157834 16.7685 BFGS: 268 22:15:36 -2187.300572 16.5213 BFGS: 269 22:15:37 -2190.423278 16.9313 BFGS: 270 22:15:38 -2193.449036 17.4298 BFGS: 271 22:15:39 -2196.446572 17.7366 BFGS: 272 22:15:40 -2199.334176 18.1269 BFGS: 273 22:15:41 -2202.188038 18.3579 BFGS: 274 22:15:42 -2204.932078 18.6222 BFGS: 275 22:15:43 -2207.632672 18.8282 BFGS: 276 22:15:44 -2210.229672 18.9793 BFGS: 277 22:15:45 -2212.766660 19.1508 BFGS: 278 22:15:47 -2215.217123 19.2373 BFGS: 279 22:15:49 -2217.600080 19.3613 BFGS: 280 22:15:50 -2219.908933 19.4136 BFGS: 281 22:15:51 -2222.149837 19.4978 BFGS: 282 22:15:53 -2224.327979 19.5274 BFGS: 283 22:15:54 -2226.443371 19.5875 BFGS: 284 22:15:55 -2228.507772 19.6021 BFGS: 285 22:15:56 -2230.519835 19.6403 BFGS: 286 22:15:57 -2232.495090 19.6474 BFGS: 287 22:15:58 -2234.420254 19.6797 BFGS: 288 22:15:59 -2236.315960 19.6762 BFGS: 289 22:16:00 -2238.170420 19.7018 BFGS: 290 22:16:01 -2240.006338 19.6907 BFGS: 291 22:16:02 -2241.804402 19.7188 BFGS: 292 22:16:03 -2243.585612 19.7100 BFGS: 293 22:16:03 -2245.335522 19.7339 BFGS: 294 22:16:05 -2247.074970 19.7292 BFGS: 295 22:16:06 -2248.787191 19.7518 BFGS: 296 22:16:07 -2250.494144 19.7508 BFGS: 297 22:16:08 -2252.175204 19.7760 BFGS: 298 22:16:09 -2253.846888 19.7831 BFGS: 299 22:16:10 -2255.495377 19.8110 BFGS: 300 22:16:11 -2257.134734 19.8285 BFGS: 301 22:16:13 -2258.753152 19.8573 BFGS: 302 22:16:14 -2260.358370 19.8831 BFGS: 303 22:16:15 -2261.944092 19.9153 BFGS: 304 22:16:17 -2263.515685 19.9477 BFGS: 305 22:16:18 -2265.067176 19.9859 BFGS: 306 22:16:19 -2266.603274 20.0243 BFGS: 307 22:16:20 -2268.118904 20.0676 BFGS: 308 22:16:21 -2269.618406 20.1112 BFGS: 309 22:16:23 -2271.095845 20.1534 BFGS: 310 22:16:24 -2272.556473 20.2024 BFGS: 311 22:16:25 -2273.996556 20.2551 BFGS: 312 22:16:26 -2275.419940 20.3044 BFGS: 313 22:16:27 -2276.821270 20.3600 BFGS: 314 22:16:28 -2278.205812 20.4083 BFGS: 315 22:16:29 -2279.570851 20.4660 BFGS: 316 22:16:30 -2280.919784 20.5125 BFGS: 317 22:16:31 -2282.251072 20.5704 BFGS: 318 22:16:32 -2283.569236 20.6129 BFGS: 319 22:16:32 -2284.870450 20.6720 BFGS: 320 22:16:33 -2286.161176 20.7069 BFGS: 321 22:16:34 -2287.435863 20.7686 BFGS: 322 22:16:35 -2288.702069 20.7922 BFGS: 323 22:16:36 -2289.952363 20.8589 BFGS: 324 22:16:38 -2291.197784 20.8699 BFGS: 325 22:16:38 -2292.427899 20.9397 BFGS: 326 22:16:39 -2293.653496 20.9549 BFGS: 327 22:16:40 -2294.866489 21.0090 BFGS: 328 22:16:41 -2296.071996 21.0268 BFGS: 329 22:16:42 -2297.260793 21.0678 BFGS: 330 22:16:43 -2298.435588 21.0899 BFGS: 331 22:16:43 -2299.596587 21.1207 BFGS: 332 22:16:45 -2300.745195 21.1423 BFGS: 333 22:16:45 -2301.881387 21.1660 BFGS: 334 22:16:46 -2303.006072 21.1853 BFGS: 335 22:16:48 -2304.119607 21.2042 BFGS: 336 22:16:49 -2305.222552 21.2210 BFGS: 337 22:16:50 -2306.315174 21.2370 BFGS: 338 22:16:51 -2307.398006 21.2510 BFGS: 339 22:16:52 -2308.471878 21.2633 BFGS: 340 22:16:54 -2309.536798 21.2751 BFGS: 341 22:16:56 -2310.593718 21.2849 BFGS: 342 22:16:57 -2311.641640 21.2925 BFGS: 343 22:16:57 -2312.682003 21.3028 BFGS: 344 22:16:58 -2313.715167 21.3093 BFGS: 345 22:16:59 -2314.739184 21.3177 BFGS: 346 22:17:00 -2315.758452 21.3236 BFGS: 347 22:17:01 -2316.770497 21.3266 BFGS: 348 22:17:02 -2317.776180 21.3339 BFGS: 349 22:17:03 -2318.777143 21.3348 BFGS: 350 22:17:04 -2319.772158 21.3405 BFGS: 351 22:17:05 -2320.762871 21.3401 BFGS: 352 22:17:06 -2321.747915 21.3438 BFGS: 353 22:17:07 -2322.729095 21.3418 BFGS: 354 22:17:07 -2323.704922 21.3437 BFGS: 355 22:17:08 -2324.677337 21.3400 BFGS: 356 22:17:09 -2325.644421 21.3413 BFGS: 357 22:17:10 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-3814.294800 39.1856 BFGS: 1981 22:50:10 -3816.048945 39.1920 BFGS: 1982 22:50:12 -3817.859548 39.1172 BFGS: 1983 22:50:13 -3819.517608 38.9923 BFGS: 1984 22:50:14 -3821.110690 38.8513 BFGS: 1985 22:50:16 -3822.655376 38.7045 BFGS: 1986 22:50:19 -3824.157446 38.5504 BFGS: 1987 22:50:20 -3825.628101 38.3929 BFGS: 1988 22:50:22 -3827.070215 38.2328 BFGS: 1989 22:50:24 -3828.487025 38.0708 BFGS: 1990 22:50:26 -3829.880119 37.9077 BFGS: 1991 22:50:28 -3831.252164 37.7427 BFGS: 1992 22:50:29 -3832.608140 37.5776 BFGS: 1993 22:50:30 -3833.951390 37.4119 BFGS: 1994 22:50:30 -3835.281327 37.2471 BFGS: 1995 22:50:31 -3836.600397 37.0818 BFGS: 1996 22:50:33 -3837.909032 36.9176 BFGS: 1997 22:50:35 -3839.208982 36.7535 BFGS: 1998 22:50:36 -3840.499220 36.5917 BFGS: 1999 22:50:37 -3841.780888 36.4274 BFGS: 2000 22:50:38 -3843.058310 36.2656 BFGS: 2001 22:50:40 -3844.332545 36.1026 BFGS: 2002 22:50:41 -3845.599161 35.9439 BFGS: 2003 22:50:43 -3846.861327 35.7807 BFGS: 2004 22:50:44 -3848.122997 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BFGS: 9841 01:15:02 -4750.857529 5.5137 BFGS: 9842 01:15:02 -4750.857529 5.5137 BFGS: 9843 01:15:03 -4750.857529 5.5137 BFGS: 9844 01:15:03 -4750.857529 5.5137 BFGS: 9845 01:15:03 -4750.857529 5.5137 BFGS: 9846 01:15:03 -4750.857529 5.5137 BFGS: 9847 01:15:04 -4750.857529 5.5137 BFGS: 9848 01:15:04 -4750.857529 5.5137 BFGS: 9849 01:15:04 -4750.857529 5.5137 BFGS: 9850 01:15:04 -4750.857529 5.5137 BFGS: 9851 01:15:05 -4750.857529 5.5137 BFGS: 9852 01:15:05 -4750.857529 5.5137 BFGS: 9853 01:15:05 -4750.857529 5.5137 BFGS: 9854 01:15:05 -4750.857529 5.5137 BFGS: 9855 01:15:06 -4750.857529 5.5137 BFGS: 9856 01:15:06 -4750.857529 5.5137 BFGS: 9857 01:15:06 -4750.857529 5.5137 BFGS: 9858 01:15:06 -4750.857529 5.5137 BFGS: 9859 01:15:07 -4750.857529 5.5137 BFGS: 9860 01:15:07 -4750.857529 5.5137 BFGS: 9861 01:15:07 -4750.857529 5.5137 BFGS: 9862 01:15:07 -4750.857529 5.5137 BFGS: 9863 01:15:08 -4750.857529 5.5137 BFGS: 9864 01:15:08 -4750.857529 5.5137 BFGS: 9865 01:15:08 -4750.857529 5.5137 BFGS: 9866 01:15:08 -4750.857529 5.5137 BFGS: 9867 01:15:09 -4750.857529 5.5137 BFGS: 9868 01:15:09 -4750.857529 5.5137 BFGS: 9869 01:15:09 -4750.857529 5.5137 BFGS: 9870 01:15:09 -4750.857529 5.5137 BFGS: 9871 01:15:10 -4750.857529 5.5137 BFGS: 9872 01:15:10 -4750.857529 5.5137 BFGS: 9873 01:15:10 -4750.857529 5.5137 BFGS: 9874 01:15:10 -4750.857529 5.5137 BFGS: 9875 01:15:11 -4750.857529 5.5137 BFGS: 9876 01:15:11 -4750.857529 5.5137 BFGS: 9877 01:15:11 -4750.857529 5.5137 BFGS: 9878 01:15:11 -4750.857529 5.5137 BFGS: 9879 01:15:12 -4750.857529 5.5137 BFGS: 9880 01:15:12 -4750.857529 5.5137 BFGS: 9881 01:15:12 -4750.857529 5.5137 BFGS: 9882 01:15:12 -4750.857529 5.5137 BFGS: 9883 01:15:13 -4750.857529 5.5137 BFGS: 9884 01:15:13 -4750.857529 5.5137 BFGS: 9885 01:15:13 -4750.857529 5.5137 BFGS: 9886 01:15:13 -4750.857529 5.5137 BFGS: 9887 01:15:14 -4750.857529 5.5137 BFGS: 9888 01:15:14 -4750.857529 5.5137 BFGS: 9889 01:15:14 -4750.857529 5.5137 BFGS: 9890 01:15:14 -4750.857529 5.5137 BFGS: 9891 01:15:15 -4750.857529 5.5137 BFGS: 9892 01:15:15 -4750.857529 5.5137 BFGS: 9893 01:15:15 -4750.857529 5.5137 BFGS: 9894 01:15:15 -4750.857529 5.5137 BFGS: 9895 01:15:16 -4750.857529 5.5137 BFGS: 9896 01:15:16 -4750.857529 5.5137 BFGS: 9897 01:15:16 -4750.857529 5.5137 BFGS: 9898 01:15:16 -4750.857529 5.5137 BFGS: 9899 01:15:16 -4750.857529 5.5137 BFGS: 9900 01:15:17 -4750.857529 5.5137 BFGS: 9901 01:15:17 -4750.857529 5.5137 BFGS: 9902 01:15:17 -4750.857529 5.5137 BFGS: 9903 01:15:17 -4750.857529 5.5137 BFGS: 9904 01:15:18 -4750.857529 5.5137 BFGS: 9905 01:15:18 -4750.857529 5.5137 BFGS: 9906 01:15:18 -4750.857529 5.5137 BFGS: 9907 01:15:18 -4750.857529 5.5137 BFGS: 9908 01:15:19 -4750.857529 5.5137 BFGS: 9909 01:15:19 -4750.857529 5.5137 BFGS: 9910 01:15:19 -4750.857529 5.5137 BFGS: 9911 01:15:20 -4750.857529 5.5137 BFGS: 9912 01:15:20 -4750.857529 5.5137 BFGS: 9913 01:15:20 -4750.857529 5.5137 BFGS: 9914 01:15:20 -4750.857529 5.5137 BFGS: 9915 01:15:21 -4750.857529 5.5137 BFGS: 9916 01:15:21 -4750.857529 5.5137 BFGS: 9917 01:15:21 -4750.857529 5.5137 BFGS: 9918 01:15:21 -4750.857529 5.5137 BFGS: 9919 01:15:22 -4750.857529 5.5137 BFGS: 9920 01:15:22 -4750.857529 5.5137 BFGS: 9921 01:15:22 -4750.857529 5.5137 BFGS: 9922 01:15:22 -4750.857529 5.5137 BFGS: 9923 01:15:23 -4750.857529 5.5137 BFGS: 9924 01:15:23 -4750.857529 5.5137 BFGS: 9925 01:15:23 -4750.857529 5.5137 BFGS: 9926 01:15:23 -4750.857529 5.5137 BFGS: 9927 01:15:24 -4750.857529 5.5137 BFGS: 9928 01:15:24 -4750.857529 5.5137 BFGS: 9929 01:15:24 -4750.857529 5.5137 BFGS: 9930 01:15:24 -4750.857529 5.5137 BFGS: 9931 01:15:25 -4750.857529 5.5137 BFGS: 9932 01:15:25 -4750.857529 5.5137 BFGS: 9933 01:15:25 -4750.857529 5.5137 BFGS: 9934 01:15:25 -4750.857529 5.5137 BFGS: 9935 01:15:26 -4750.857529 5.5137 BFGS: 9936 01:15:26 -4750.857529 5.5137 BFGS: 9937 01:15:26 -4750.857529 5.5137 BFGS: 9938 01:15:26 -4750.857529 5.5137 BFGS: 9939 01:15:27 -4750.857529 5.5137 BFGS: 9940 01:15:27 -4750.857529 5.5137 BFGS: 9941 01:15:27 -4750.857529 5.5137 BFGS: 9942 01:15:27 -4750.857529 5.5137 BFGS: 9943 01:15:28 -4750.857529 5.5137 BFGS: 9944 01:15:28 -4750.857529 5.5137 BFGS: 9945 01:15:28 -4750.857529 5.5137 BFGS: 9946 01:15:28 -4750.857529 5.5137 BFGS: 9947 01:15:29 -4750.857529 5.5137 BFGS: 9948 01:15:29 -4750.857529 5.5137 BFGS: 9949 01:15:29 -4750.857529 5.5137 BFGS: 9950 01:15:29 -4750.857529 5.5137 BFGS: 9951 01:15:30 -4750.857529 5.5137 BFGS: 9952 01:15:30 -4750.857529 5.5137 BFGS: 9953 01:15:30 -4750.857529 5.5137 BFGS: 9954 01:15:30 -4750.857529 5.5137 BFGS: 9955 01:15:31 -4750.857529 5.5137 BFGS: 9956 01:15:31 -4750.857529 5.5137 BFGS: 9957 01:15:31 -4750.857529 5.5137 BFGS: 9958 01:15:31 -4750.857529 5.5137 BFGS: 9959 01:15:32 -4750.857529 5.5137 BFGS: 9960 01:15:32 -4750.857529 5.5137 BFGS: 9961 01:15:32 -4750.857529 5.5137 BFGS: 9962 01:15:32 -4750.857529 5.5137 BFGS: 9963 01:15:33 -4750.857529 5.5137 BFGS: 9964 01:15:33 -4750.857529 5.5137 BFGS: 9965 01:15:33 -4750.857529 5.5137 BFGS: 9966 01:15:34 -4750.857529 5.5137 BFGS: 9967 01:15:34 -4750.857529 5.5137 BFGS: 9968 01:15:34 -4750.857529 5.5137 BFGS: 9969 01:15:34 -4750.857529 5.5137 BFGS: 9970 01:15:35 -4750.857529 5.5137 BFGS: 9971 01:15:35 -4750.857529 5.5137 BFGS: 9972 01:15:35 -4750.857529 5.5137 BFGS: 9973 01:15:35 -4750.857529 5.5137 BFGS: 9974 01:15:36 -4750.857529 5.5137 BFGS: 9975 01:15:36 -4750.857529 5.5137 BFGS: 9976 01:15:36 -4750.857529 5.5137 BFGS: 9977 01:15:36 -4750.857529 5.5137 BFGS: 9978 01:15:37 -4750.857529 5.5137 BFGS: 9979 01:15:37 -4750.857529 5.5137 BFGS: 9980 01:15:37 -4750.857529 5.5137 BFGS: 9981 01:15:37 -4750.857529 5.5137 BFGS: 9982 01:15:38 -4750.857529 5.5137 BFGS: 9983 01:15:38 -4750.857529 5.5137 BFGS: 9984 01:15:38 -4750.857529 5.5137 BFGS: 9985 01:15:38 -4750.857529 5.5137 BFGS: 9986 01:15:38 -4750.857529 5.5137 BFGS: 9987 01:15:39 -4750.857529 5.5137 BFGS: 9988 01:15:39 -4750.857529 5.5137 BFGS: 9989 01:15:39 -4750.857529 5.5137 BFGS: 9990 01:15:39 -4750.857529 5.5137 BFGS: 9991 01:15:40 -4750.857529 5.5137 BFGS: 9992 01:15:40 -4750.857529 5.5137 BFGS: 9993 01:15:40 -4750.857529 5.5137 BFGS: 9994 01:15:40 -4750.857529 5.5137 BFGS: 9995 01:15:41 -4750.857529 5.5137 BFGS: 9996 01:15:41 -4750.857529 5.5137 BFGS: 9997 01:15:41 -4750.857529 5.5137 BFGS: 9998 01:15:41 -4750.857529 5.5137 BFGS: 9999 01:15:42 -4750.857529 5.5137 BFGS: 10000 01:15:42 -4750.857529 5.5137 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 14.110233790560319 eV/Angstrom Maximum stress component: 0.7927049198030179 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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'] basis = [[0.73504903 0.09234814 0.67715669] [0.26495097 0.90765186 0.67715669] [0.98504903 0.15765186 0.92715669] [0.51495097 0.34234814 0.92715669] [0.73504903 0.59234814 0.17715669] [0.26495097 0.40765186 0.17715669] [0.98504903 0.65765186 0.42715669] [0.51495097 0.84234814 0.42715669] [0.23504903 0.09234814 0.17715669] [0.76495097 0.90765186 0.17715669] [0.48504903 0.15765186 0.42715669] [0.01495097 0.34234814 0.42715669] [0.23504903 0.59234814 0.67715669] [0.76495097 0.40765186 0.67715669] [0.48504903 0.65765186 0.92715669] [0.01495097 0.84234814 0.92715669] [0.67893472 0.11814648 0.28940682] [0.32106528 0.88185352 0.28940682] [0.92893472 0.13185352 0.53940682] [0.57106528 0.36814648 0.53940682] [0.67893472 0.61814648 0.78940682] [0.32106528 0.38185352 0.78940682] [0.92893472 0.63185352 0.03940682] [0.57106528 0.86814648 0.03940682] [0.17893472 0.11814648 0.78940682] [0.82106528 0.88185352 0.78940682] [0.42893472 0.13185352 0.03940682] [0.07106528 0.36814648 0.03940682] [0.17893472 0.61814648 0.28940682] [0.82106528 0.38185352 0.28940682] [0.42893472 0.63185352 0.53940682] [0.07106528 0.86814648 0.53940682] [0.6918236 0.09408067 0.45670247] [0.3081764 0.90591933 0.45670247] [0.9418236 0.15591933 0.70670247] [0.5581764 0.34408067 0.70670247] [0.6918236 0.59408067 0.95670247] [0.3081764 0.40591933 0.95670247] [0.9418236 0.65591933 0.20670247] [0.5581764 0.84408067 0.20670247] [0.1918236 0.09408067 0.95670247] [0.8081764 0.90591933 0.95670247] [0.4418236 0.15591933 0.20670247] [0.0581764 0.34408067 0.20670247] [0.1918236 0.59408067 0.45670247] [0.8081764 0.40591933 0.45670247] [0.4418236 0.65591933 0.70670247] [0.0581764 0.84408067 0.70670247] [0.66993102 0.23720849 0.01331011] [0.33006898 0.76279151 0.01331011] [0.91993102 0.01279151 0.26331011] [0.58006898 0.48720849 0.26331011] [0.66993102 0.73720849 0.51331011] [0.33006898 0.26279151 0.51331011] [0.91993102 0.51279151 0.76331011] [0.58006898 0.98720849 0.76331011] [0.16993102 0.23720849 0.51331011] [0.83006898 0.76279151 0.51331011] [0.41993102 0.01279151 0.76331011] [0.08006898 0.48720849 0.76331011] [0.16993102 0.73720849 0.01331011] [0.83006898 0.26279151 0.01331011] [0.41993102 0.51279151 0.26331011] [0.08006898 0.98720849 0.26331011] [0.72300963 0.14143498 0.49562484] [0.27699037 0.85856502 0.49562484] [0.97300963 0.10856502 0.74562484] [0.52699037 0.39143498 0.74562484] [0.72300963 0.64143498 0.99562484] [0.27699037 0.35856502 0.99562484] [0.97300963 0.60856502 0.24562484] [0.52699037 0.89143498 0.24562484] [0.22300963 0.14143498 0.99562484] [0.77699037 0.85856502 0.99562484] [0.47300963 0.10856502 0.24562484] [0.02699037 0.39143498 0.24562484] [0.22300963 0.64143498 0.49562484] [0.77699037 0.35856502 0.49562484] [0.47300963 0.60856502 0.74562484] [0.02699037 0.89143498 0.74562484] [0.7156905 0.11602072 0.99041344] [0.2843095 0.88397928 0.99041344] [0.9656905 0.13397928 0.24041344] [0.5343095 0.36602072 0.24041344] [0.7156905 0.61602072 0.49041344] [0.2843095 0.38397928 0.49041344] [0.9656905 0.63397928 0.74041344] [0.5343095 0.86602072 0.74041344] [0.2156905 0.11602072 0.49041344] [0.7843095 0.88397928 0.49041344] [0.4656905 0.13397928 0.74041344] [0.0343095 0.36602072 0.74041344] [0.2156905 0.61602072 0.99041344] [0.7843095 0.38397928 0.99041344] [0.4656905 0.63397928 0.24041344] [0.0343095 0.86602072 0.24041344] [0.74109603 0.06958433 0.34496049] [0.25890397 0.93041567 0.34496049] [0.99109603 0.18041567 0.59496049] [0.50890397 0.31958433 0.59496049] [0.74109603 0.56958433 0.84496049] [0.25890397 0.43041567 0.84496049] [0.99109603 0.68041567 0.09496049] [0.50890397 0.81958433 0.09496049] [0.24109603 0.06958433 0.84496049] [0.75890397 0.93041567 0.84496049] [0.49109603 0.18041567 0.09496049] [0.00890397 0.31958433 0.09496049] [0.24109603 0.56958433 0.34496049] [0.75890397 0.43041567 0.34496049] [0.49109603 0.68041567 0.59496049] [0.00890397 0.81958433 0.59496049] [0.65184086 0.11827066 0.67380637] [0.34815914 0.88172934 0.67380637] [0.90184086 0.13172934 0.92380637] [0.59815914 0.36827066 0.92380637] [0.65184086 0.61827066 0.17380637] [0.34815914 0.38172934 0.17380637] [0.90184086 0.63172934 0.42380637] [0.59815914 0.86827066 0.42380637] [0.15184086 0.11827066 0.17380637] [0.84815914 0.88172934 0.17380637] [0.40184086 0.13172934 0.42380637] [0.09815914 0.36827066 0.42380637] [0.15184086 0.61827066 0.67380637] [0.84815914 0.38172934 0.67380637] [0.40184086 0.63172934 0.92380637] [0.09815914 0.86827066 0.92380637] [0.69182694 0.05345122 0.72182564] [0.30817306 0.94654878 0.72182564] [0.94182694 0.19654878 0.97182564] [0.55817306 0.30345122 0.97182564] [0.69182694 0.55345122 0.22182564] [0.30817306 0.44654878 0.22182564] [0.94182694 0.69654878 0.47182564] [0.55817306 0.80345122 0.47182564] [0.19182694 0.05345122 0.22182564] [0.80817306 0.94654878 0.22182564] [0.44182694 0.19654878 0.47182564] [0.05817306 0.30345122 0.47182564] [0.19182694 0.55345122 0.72182564] [0.80817306 0.44654878 0.72182564] [0.44182694 0.69654878 0.97182564] [0.05817306 0.80345122 0.97182564] [0.58401593 0.31338195 0.4484365 ] [0.41598407 0.68661805 0.4484365 ] [0.83401593 0.93661805 0.6984365 ] [0.66598407 0.56338195 0.6984365 ] [0.58401593 0.81338195 0.9484365 ] [0.41598407 0.18661805 0.9484365 ] [0.83401593 0.43661805 0.1984365 ] [0.66598407 0.06338195 0.1984365 ] [0.08401593 0.31338195 0.9484365 ] [0.91598407 0.68661805 0.9484365 ] [0.33401593 0.93661805 0.1984365 ] [0.16598407 0.56338195 0.1984365 ] [0.08401593 0.81338195 0.4484365 ] [0.91598407 0.18661805 0.4484365 ] [0.33401593 0.43661805 0.6984365 ] [0.16598407 0.06338195 0.6984365 ] [0.45951598 0.27976458 0.09332825] [0.54048402 0.72023542 0.09332825] [0.70951598 0.97023542 0.34332825] [0.79048402 0.52976458 0.34332825] [0.45951598 0.77976458 0.59332825] [0.54048402 0.22023542 0.59332825] [0.70951598 0.47023542 0.84332825] [0.79048402 0.02976458 0.84332825] [0.95951598 0.27976458 0.59332825] [0.04048402 0.72023542 0.59332825] [0.20951598 0.97023542 0.84332825] [0.29048402 0.52976458 0.84332825] [0.95951598 0.77976458 0.09332825] [0.04048402 0.22023542 0.09332825] [0.20951598 0.47023542 0.34332825] [0.29048402 0.02976458 0.34332825] [0.82795443 0.12987987 0.44213054] [0.17204557 0.87012013 0.44213054] [0.07795443 0.12012013 0.69213054] [0.42204557 0.37987987 0.69213054] [0.82795443 0.62987987 0.94213054] [0.17204557 0.37012013 0.94213054] [0.07795443 0.62012013 0.19213054] [0.42204557 0.87987987 0.19213054] [0.32795443 0.12987987 0.94213054] [0.67204557 0.87012013 0.94213054] [0.57795443 0.12012013 0.19213054] [0.92204557 0.37987987 0.19213054] [0.32795443 0.62987987 0.44213054] [0.67204557 0.37012013 0.44213054] [0.57795443 0.62012013 0.69213054] [0.92204557 0.87987987 0.69213054]] cellpar = Cell([16.36627029001205, 16.537456000178647, 2.598241390948058]) forces = [[ 0.28912534 0.57615068 2.66620586] [-0.28912534 -0.57615068 2.66620586] [ 0.28912534 -0.57615068 2.66620586] [-0.28912534 0.57615068 2.66620586] [ 0.28912534 0.57615068 2.66620586] [-0.28912534 -0.57615068 2.66620586] [ 0.28912534 -0.57615068 2.66620586] [-0.28912534 0.57615068 2.66620586] [ 0.28912534 0.57615068 2.66620586] [-0.28912534 -0.57615068 2.66620586] [ 0.28912534 -0.57615068 2.66620586] [-0.28912534 0.57615068 2.66620586] [ 0.28912534 0.57615068 2.66620586] [-0.28912534 -0.57615068 2.66620586] [ 0.28912534 -0.57615068 2.66620586] [-0.28912534 0.57615068 2.66620586] [ 0.8865085 -2.13645531 14.11023379] [-0.8865085 2.13645531 14.11023379] [ 0.8865085 2.13645531 14.11023379] [-0.8865085 -2.13645531 14.11023379] [ 0.8865085 -2.13645531 14.11023379] [-0.8865085 2.13645531 14.11023379] [ 0.8865085 2.13645531 14.11023379] [-0.8865085 -2.13645531 14.11023379] [ 0.8865085 -2.13645531 14.11023379] [-0.8865085 2.13645531 14.11023379] [ 0.8865085 2.13645531 14.11023379] [-0.8865085 -2.13645531 14.11023379] [ 0.8865085 -2.13645531 14.11023379] [-0.8865085 2.13645531 14.11023379] [ 0.8865085 2.13645531 14.11023379] [-0.8865085 -2.13645531 14.11023379] [-0.93243264 1.66601063 1.63437041] [ 0.93243264 -1.66601063 1.63437041] [-0.93243264 -1.66601063 1.63437041] [ 0.93243264 1.66601063 1.63437041] [-0.93243264 1.66601063 1.63437041] [ 0.93243264 -1.66601063 1.63437041] [-0.93243264 -1.66601063 1.63437041] [ 0.93243264 1.66601063 1.63437041] [-0.93243264 1.66601063 1.63437041] [ 0.93243264 -1.66601063 1.63437041] [-0.93243264 -1.66601063 1.63437041] [ 0.93243264 1.66601063 1.63437041] [-0.93243264 1.66601063 1.63437041] [ 0.93243264 -1.66601063 1.63437041] [-0.93243264 -1.66601063 1.63437041] [ 0.93243264 1.66601063 1.63437041] [ 0.12271175 1.35665254 0.99634889] [-0.12271175 -1.35665254 0.99634889] [ 0.12271175 -1.35665254 0.99634889] [-0.12271175 1.35665254 0.99634889] [ 0.12271175 1.35665254 0.99634889] [-0.12271175 -1.35665254 0.99634889] [ 0.12271175 -1.35665254 0.99634889] [-0.12271175 1.35665254 0.99634889] [ 0.12271175 1.35665254 0.99634889] [-0.12271175 -1.35665254 0.99634889] [ 0.12271175 -1.35665254 0.99634889] [-0.12271175 1.35665254 0.99634889] [ 0.12271175 1.35665254 0.99634889] [-0.12271175 -1.35665254 0.99634889] [ 0.12271175 -1.35665254 0.99634889] [-0.12271175 1.35665254 0.99634889] [-1.21202453 0.97454871 1.03404815] [ 1.21202453 -0.97454871 1.03404815] [-1.21202453 -0.97454871 1.03404815] [ 1.21202453 0.97454871 1.03404815] [-1.21202453 0.97454871 1.03404815] [ 1.21202453 -0.97454871 1.03404815] [-1.21202453 -0.97454871 1.03404815] [ 1.21202453 0.97454871 1.03404815] [-1.21202453 0.97454871 1.03404815] [ 1.21202453 -0.97454871 1.03404815] [-1.21202453 -0.97454871 1.03404815] [ 1.21202453 0.97454871 1.03404815] [-1.21202453 0.97454871 1.03404815] [ 1.21202453 -0.97454871 1.03404815] [-1.21202453 -0.97454871 1.03404815] [ 1.21202453 0.97454871 1.03404815] [-0.26258154 0.26017219 -0.66393754] [ 0.26258154 -0.26017219 -0.66393754] [-0.26258154 -0.26017219 -0.66393754] [ 0.26258154 0.26017219 -0.66393754] [-0.26258154 0.26017219 -0.66393754] [ 0.26258154 -0.26017219 -0.66393754] [-0.26258154 -0.26017219 -0.66393754] [ 0.26258154 0.26017219 -0.66393754] [-0.26258154 0.26017219 -0.66393754] [ 0.26258154 -0.26017219 -0.66393754] [-0.26258154 -0.26017219 -0.66393754] [ 0.26258154 0.26017219 -0.66393754] [-0.26258154 0.26017219 -0.66393754] [ 0.26258154 -0.26017219 -0.66393754] [-0.26258154 -0.26017219 -0.66393754] [ 0.26258154 0.26017219 -0.66393754] [ 0.18392481 -0.65498883 -9.92811817] [-0.18392481 0.65498883 -9.92811817] [ 0.18392481 0.65498883 -9.92811817] [-0.18392481 -0.65498883 -9.92811817] [ 0.18392481 -0.65498883 -9.92811817] [-0.18392481 0.65498883 -9.92811817] [ 0.18392481 0.65498883 -9.92811817] [-0.18392481 -0.65498883 -9.92811817] [ 0.18392481 -0.65498883 -9.92811817] [-0.18392481 0.65498883 -9.92811817] [ 0.18392481 0.65498883 -9.92811817] [-0.18392481 -0.65498883 -9.92811817] [ 0.18392481 -0.65498883 -9.92811817] [-0.18392481 0.65498883 -9.92811817] [ 0.18392481 0.65498883 -9.92811817] [-0.18392481 -0.65498883 -9.92811817] [-1.32246898 -0.33220523 -9.69410418] [ 1.32246898 0.33220523 -9.69410418] [-1.32246898 0.33220523 -9.69410418] [ 1.32246898 -0.33220523 -9.69410418] [-1.32246898 -0.33220523 -9.69410418] [ 1.32246898 0.33220523 -9.69410418] [-1.32246898 0.33220523 -9.69410418] [ 1.32246898 -0.33220523 -9.69410418] [-1.32246898 -0.33220523 -9.69410418] [ 1.32246898 0.33220523 -9.69410418] [-1.32246898 0.33220523 -9.69410418] [ 1.32246898 -0.33220523 -9.69410418] [-1.32246898 -0.33220523 -9.69410418] [ 1.32246898 0.33220523 -9.69410418] [-1.32246898 0.33220523 -9.69410418] [ 1.32246898 -0.33220523 -9.69410418] [ 2.20121637 -0.61440761 1.76555411] [-2.20121637 0.61440761 1.76555411] [ 2.20121637 0.61440761 1.76555411] [-2.20121637 -0.61440761 1.76555411] [ 2.20121637 -0.61440761 1.76555411] [-2.20121637 0.61440761 1.76555411] [ 2.20121637 0.61440761 1.76555411] [-2.20121637 -0.61440761 1.76555411] [ 2.20121637 -0.61440761 1.76555411] [-2.20121637 0.61440761 1.76555411] [ 2.20121637 0.61440761 1.76555411] [-2.20121637 -0.61440761 1.76555411] [ 2.20121637 -0.61440761 1.76555411] [-2.20121637 0.61440761 1.76555411] [ 2.20121637 0.61440761 1.76555411] [-2.20121637 -0.61440761 1.76555411] [ 0.05785339 1.16454484 2.6027929 ] [-0.05785339 -1.16454484 2.6027929 ] [ 0.05785339 -1.16454484 2.6027929 ] [-0.05785339 1.16454484 2.6027929 ] [ 0.05785339 1.16454484 2.6027929 ] [-0.05785339 -1.16454484 2.6027929 ] [ 0.05785339 -1.16454484 2.6027929 ] [-0.05785339 1.16454484 2.6027929 ] [ 0.05785339 1.16454484 2.6027929 ] [-0.05785339 -1.16454484 2.6027929 ] [ 0.05785339 -1.16454484 2.6027929 ] [-0.05785339 1.16454484 2.6027929 ] [ 0.05785339 1.16454484 2.6027929 ] [-0.05785339 -1.16454484 2.6027929 ] [ 0.05785339 -1.16454484 2.6027929 ] [-0.05785339 1.16454484 2.6027929 ] [ 1.85664582 -0.53785479 1.0755698 ] [-1.85664582 0.53785479 1.0755698 ] [ 1.85664582 0.53785479 1.0755698 ] [-1.85664582 -0.53785479 1.0755698 ] [ 1.85664582 -0.53785479 1.0755698 ] [-1.85664582 0.53785479 1.0755698 ] [ 1.85664582 0.53785479 1.0755698 ] [-1.85664582 -0.53785479 1.0755698 ] [ 1.85664582 -0.53785479 1.0755698 ] [-1.85664582 0.53785479 1.0755698 ] [ 1.85664582 0.53785479 1.0755698 ] [-1.85664582 -0.53785479 1.0755698 ] [ 1.85664582 -0.53785479 1.0755698 ] [-1.85664582 0.53785479 1.0755698 ] [ 1.85664582 0.53785479 1.0755698 ] [-1.85664582 -0.53785479 1.0755698 ] [-1.03353357 -0.08588109 -5.59896401] [ 1.03353357 0.08588109 -5.59896401] [-1.03353357 0.08588109 -5.59896401] [ 1.03353357 -0.08588109 -5.59896401] [-1.03353357 -0.08588109 -5.59896401] [ 1.03353357 0.08588109 -5.59896401] [-1.03353357 0.08588109 -5.59896401] [ 1.03353357 -0.08588109 -5.59896401] [-1.03353357 -0.08588109 -5.59896401] [ 1.03353357 0.08588109 -5.59896401] [-1.03353357 0.08588109 -5.59896401] [ 1.03353357 -0.08588109 -5.59896401] [-1.03353357 -0.08588109 -5.59896401] [ 1.03353357 0.08588109 -5.59896401] [-1.03353357 0.08588109 -5.59896401] [ 1.03353357 -0.08588109 -5.59896401]] stress = [-0.58165889 -0.79270492 -0.07985713 0. 0. 0. ] energy per atom = -24.744049632773955 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0