element(s): ['Al', 'Cr'] AFLOW prototype label: A45B7_mC104_12_a8i7j_cij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.638', '0.36687664', '0.98146623', '148.9756', '0.61130343', '0.72627641', '0.22334575', '0.014245622', '0.99230066', '0.86609126', '0.23448391', '0.25774468', '0.35890695', '0.93966833', '0.98360208', '0.61223041', '0.75177665', '0.34247113', '0.76593078', '0.48987576', '0.9879693', '0.73839857', '0.67334183', '0.68724002', '0.85510461', '0.427622', '0.81305654', '0.63391407', '0.18939313', '0.80666077', '0.35478586', '0.076652329', '0.69531161', '0.12254757', '0.57084449', '0.81608447', '0.88032509', '0.83113515', '0.18884895', '0.29530165', '0.42111831', '0.81815377', '0.49035896', '0.83281677', '0.82671827', '0.91790983'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cr', 'Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.61130343 0. 0.72627641] [0.22334575 0. 0.01424562] [0.99230066 0. 0.86609126] [0.23448391 0. 0.25774468] [0.35890695 0. 0.93966833] [0.98360208 0. 0.61223041] [0.75177665 0. 0.34247113] [0.76593078 0. 0.48987576] [0.17334183 0.18724002 0.85510461] [0.927622 0.31305654 0.63391407] [0.68939313 0.30666077 0.35478586] [0.57665233 0.19531161 0.12254757] [0.07084449 0.31608447 0.88032509] [0.33113515 0.68884895 0.29530165] [0.92111831 0.31815377 0.49035896] [0. 0. 0.5 ] [0.9879693 0. 0.73839857] [0.33281677 0.32671827 0.91790983]] spacegroup = 12 cell = [[20.638, 0, 0], [0, 7.5716, 0], [-17.357907959435, 0, 10.43974671732]] ========================================= Step Time Energy fmax BFGS: 0 18:13:31 -1315.395509 16.4429 BFGS: 1 18:13:31 -1320.205420 16.5121 BFGS: 2 18:13:31 -1324.216061 16.5419 BFGS: 3 18:13:32 -1328.128044 16.5588 BFGS: 4 18:13:32 -1332.038165 16.5711 BFGS: 5 18:13:32 -1335.951306 16.5834 BFGS: 6 18:13:32 -1339.864471 16.5888 BFGS: 7 18:13:32 -1343.769114 16.5883 BFGS: 8 18:13:32 -1347.653963 16.5803 BFGS: 9 18:13:32 -1351.507000 16.5664 BFGS: 10 18:13:32 -1355.315061 16.5468 BFGS: 11 18:13:32 -1359.069283 16.5221 BFGS: 12 18:13:32 -1362.761395 16.4942 BFGS: 13 18:13:32 -1366.388386 16.4609 BFGS: 14 18:13:32 -1369.949815 16.4267 BFGS: 15 18:13:32 -1373.447237 16.3910 BFGS: 16 18:13:32 -1376.885203 16.3543 BFGS: 17 18:13:32 -1380.270330 16.3189 BFGS: 18 18:13:32 -1383.605384 16.2813 BFGS: 19 18:13:32 -1386.897039 16.2424 BFGS: 20 18:13:33 -1390.150337 16.2054 BFGS: 21 18:13:33 -1393.369349 16.1659 BFGS: 22 18:13:33 -1396.558817 16.1279 BFGS: 23 18:13:33 -1399.722160 16.0897 BFGS: 24 18:13:33 -1402.860807 16.0506 BFGS: 25 18:13:33 -1405.972855 16.0118 BFGS: 26 18:13:33 -1409.058296 15.9717 BFGS: 27 18:13:33 -1412.116913 15.9316 BFGS: 28 18:13:33 -1415.144781 15.8922 BFGS: 29 18:13:33 -1418.140315 15.8535 BFGS: 30 18:13:33 -1421.101798 15.8160 BFGS: 31 18:13:33 -1424.027887 15.7800 BFGS: 32 18:13:33 -1426.917024 15.7461 BFGS: 33 18:13:33 -1429.770126 15.7138 BFGS: 34 18:13:33 -1432.586147 15.6844 BFGS: 35 18:13:33 -1435.366648 15.6598 BFGS: 36 18:13:34 -1438.111759 15.6355 BFGS: 37 18:13:34 -1440.823125 15.6117 BFGS: 38 18:13:34 -1443.503381 15.5902 BFGS: 39 18:13:34 -1446.155110 15.5716 BFGS: 40 18:13:34 -1448.781068 15.5549 BFGS: 41 18:13:34 -1451.384366 15.5403 BFGS: 42 18:13:34 -1453.967796 15.5274 BFGS: 43 18:13:34 -1456.534471 15.5162 BFGS: 44 18:13:34 -1459.086569 15.5054 BFGS: 45 18:13:34 -1461.627340 15.4951 BFGS: 46 18:13:34 -1464.157969 15.4846 BFGS: 47 18:13:34 -1466.680993 15.4749 BFGS: 48 18:13:34 -1469.197908 15.4662 BFGS: 49 18:13:34 -1471.709609 15.4581 BFGS: 50 18:13:34 -1474.216131 15.4491 BFGS: 51 18:13:34 -1476.718846 15.4390 BFGS: 52 18:13:35 -1479.217636 15.4298 BFGS: 53 18:13:35 -1481.712523 15.4204 BFGS: 54 18:13:35 -1484.202268 15.4093 BFGS: 55 18:13:35 -1486.687498 15.3976 BFGS: 56 18:13:35 -1489.167673 15.3876 BFGS: 57 18:13:35 -1491.641570 15.3749 BFGS: 58 18:13:35 -1494.108784 15.3631 BFGS: 59 18:13:35 -1496.568947 15.3497 BFGS: 60 18:13:35 -1499.021368 15.3371 BFGS: 61 18:13:35 -1501.466177 15.3232 BFGS: 62 18:13:35 -1503.902063 15.3115 BFGS: 63 18:13:35 -1506.329668 15.2980 BFGS: 64 18:13:35 -1508.746910 15.2854 BFGS: 65 18:13:35 -1511.153676 15.2724 BFGS: 66 18:13:35 -1513.550169 15.2594 BFGS: 67 18:13:36 -1515.935213 15.2460 BFGS: 68 18:13:36 -1518.308368 15.2337 BFGS: 69 18:13:36 -1520.670336 15.2196 BFGS: 70 18:13:36 -1523.020518 15.2071 BFGS: 71 18:13:36 -1525.358867 15.1948 BFGS: 72 18:13:36 -1527.685311 15.1816 BFGS: 73 18:13:36 -1530.000375 15.1692 BFGS: 74 18:13:36 -1532.304445 15.1582 BFGS: 75 18:13:36 -1534.597177 15.1456 BFGS: 76 18:13:36 -1536.880085 15.1336 BFGS: 77 18:13:36 -1539.152877 15.1224 BFGS: 78 18:13:36 -1541.416555 15.1109 BFGS: 79 18:13:36 -1543.670805 15.1004 BFGS: 80 18:13:36 -1545.916584 15.0881 BFGS: 81 18:13:36 -1548.153946 15.0768 BFGS: 82 18:13:37 -1550.384894 15.0648 BFGS: 83 18:13:37 -1552.608157 15.0545 BFGS: 84 18:13:37 -1554.825068 15.0430 BFGS: 85 18:13:37 -1557.035383 15.0315 BFGS: 86 18:13:37 -1559.240071 15.0201 BFGS: 87 18:13:37 -1561.438385 15.0082 BFGS: 88 18:13:37 -1563.631593 14.9966 BFGS: 89 18:13:37 -1565.819680 14.9845 BFGS: 90 18:13:37 -1568.003468 14.9719 BFGS: 91 18:13:37 -1570.182332 14.9595 BFGS: 92 18:13:37 -1572.356849 14.9469 BFGS: 93 18:13:37 -1574.526769 14.9339 BFGS: 94 18:13:37 -1576.692404 14.9209 BFGS: 95 18:13:37 -1578.853269 14.9090 BFGS: 96 18:13:37 -1581.009651 14.8981 BFGS: 97 18:13:37 -1583.161031 14.8850 BFGS: 98 18:13:38 -1585.307297 14.8710 BFGS: 99 18:13:38 -1587.448257 14.8601 BFGS: 100 18:13:38 -1589.582959 14.8478 BFGS: 101 18:13:38 -1591.711429 14.8338 BFGS: 102 18:13:38 -1593.834082 14.8203 BFGS: 103 18:13:38 -1595.950719 14.8061 BFGS: 104 18:13:38 -1598.061623 14.7918 BFGS: 105 18:13:38 -1600.166394 14.7783 BFGS: 106 18:13:38 -1602.264387 14.7637 BFGS: 107 18:13:38 -1604.355604 14.7499 BFGS: 108 18:13:38 -1606.439874 14.7364 BFGS: 109 18:13:38 -1608.517649 14.7222 BFGS: 110 18:13:38 -1610.588602 14.7075 BFGS: 111 18:13:38 -1612.652461 14.6925 BFGS: 112 18:13:38 -1614.709270 14.6787 BFGS: 113 18:13:38 -1616.758457 14.6635 BFGS: 114 18:13:39 -1618.800538 14.6482 BFGS: 115 18:13:39 -1620.835157 14.6327 BFGS: 116 18:13:39 -1622.862744 14.6172 BFGS: 117 18:13:39 -1624.883012 14.6033 BFGS: 118 18:13:39 -1626.896017 14.5871 BFGS: 119 18:13:39 -1628.901368 14.5728 BFGS: 120 18:13:39 -1630.900621 14.5567 BFGS: 121 18:13:39 -1632.892127 14.5403 BFGS: 122 18:13:39 -1634.877133 14.5252 BFGS: 123 18:13:39 -1636.854372 14.5121 BFGS: 124 18:13:39 -1638.824492 14.4939 BFGS: 125 18:13:39 -1640.787281 14.4778 BFGS: 126 18:13:39 -1642.743660 14.4605 BFGS: 127 18:13:39 -1644.692329 14.4440 BFGS: 128 18:13:39 -1646.634094 14.4255 BFGS: 129 18:13:40 -1648.568711 14.4079 BFGS: 130 18:13:40 -1650.496590 14.3894 BFGS: 131 18:13:40 -1652.417303 14.3701 BFGS: 132 18:13:40 -1654.331211 14.3504 BFGS: 133 18:13:40 -1656.237605 14.3297 BFGS: 134 18:13:40 -1658.137323 14.3106 BFGS: 135 18:13:40 -1660.030322 14.2919 BFGS: 136 18:13:40 -1661.916246 14.2713 BFGS: 137 18:13:40 -1663.795369 14.2509 BFGS: 138 18:13:40 -1665.667445 14.2297 BFGS: 139 18:13:40 -1667.532383 14.2068 BFGS: 140 18:13:40 -1669.390554 14.1848 BFGS: 141 18:13:40 -1671.241260 14.1610 BFGS: 142 18:13:40 -1673.085170 14.1364 BFGS: 143 18:13:40 -1674.921914 14.1120 BFGS: 144 18:13:41 -1676.751996 14.0873 BFGS: 145 18:13:41 -1678.574499 14.0625 BFGS: 146 18:13:41 -1680.390076 14.0365 BFGS: 147 18:13:41 -1682.198147 14.0106 BFGS: 148 18:13:41 -1683.999525 13.9845 BFGS: 149 18:13:41 -1685.793699 13.9576 BFGS: 150 18:13:41 -1687.581437 13.9310 BFGS: 151 18:13:41 -1689.361012 13.9041 BFGS: 152 18:13:41 -1691.133934 13.8764 BFGS: 153 18:13:41 -1692.898933 13.8472 BFGS: 154 18:13:41 -1694.657158 13.8173 BFGS: 155 18:13:41 -1696.407342 13.7887 BFGS: 156 18:13:41 -1698.150832 13.7585 BFGS: 157 18:13:41 -1699.886132 13.7280 BFGS: 158 18:13:41 -1701.614166 13.6957 BFGS: 159 18:13:42 -1703.334347 13.6639 BFGS: 160 18:13:42 -1705.047223 13.6312 BFGS: 161 18:13:42 -1706.751682 13.5994 BFGS: 162 18:13:42 -1708.448398 13.5677 BFGS: 163 18:13:42 -1710.136362 13.5360 BFGS: 164 18:13:42 -1711.815897 13.5025 BFGS: 165 18:13:42 -1713.486526 13.4676 BFGS: 166 18:13:42 -1715.148627 13.4341 BFGS: 167 18:13:42 -1716.801495 13.3997 BFGS: 168 18:13:42 -1718.445440 13.3630 BFGS: 169 18:13:42 -1720.080613 13.3266 BFGS: 170 18:13:42 -1721.706754 13.2905 BFGS: 171 18:13:42 -1723.324200 13.2515 BFGS: 172 18:13:42 -1724.932039 13.2134 BFGS: 173 18:13:42 -1726.531110 13.1749 BFGS: 174 18:13:42 -1728.120307 13.1354 BFGS: 175 18:13:43 -1729.700069 13.0947 BFGS: 176 18:13:43 -1731.269969 13.0540 BFGS: 177 18:13:43 -1732.830404 13.0125 BFGS: 178 18:13:43 -1734.380416 12.9716 BFGS: 179 18:13:43 -1735.920295 12.9279 BFGS: 180 18:13:43 -1737.450642 12.8865 BFGS: 181 18:13:43 -1738.970076 12.8410 BFGS: 182 18:13:43 -1740.478953 12.7972 BFGS: 183 18:13:43 -1741.977105 12.7501 BFGS: 184 18:13:43 -1743.464722 12.7044 BFGS: 185 18:13:43 -1744.941626 12.6558 BFGS: 186 18:13:43 -1746.408035 12.6085 BFGS: 187 18:13:43 -1747.863766 12.5601 BFGS: 188 18:13:43 -1749.309031 12.5138 BFGS: 189 18:13:44 -1750.742968 12.4628 BFGS: 190 18:13:44 -1752.166201 12.4131 BFGS: 191 18:13:44 -1753.578919 12.3616 BFGS: 192 18:13:44 -1754.979822 12.3090 BFGS: 193 18:13:44 -1756.369713 12.2550 BFGS: 194 18:13:44 -1757.747712 12.2044 BFGS: 195 18:13:44 -1759.114433 12.1498 BFGS: 196 18:13:44 -1760.468578 12.0938 BFGS: 197 18:13:44 -1761.812144 12.0360 BFGS: 198 18:13:44 -1763.143128 11.9781 BFGS: 199 18:13:44 -1764.463817 11.9200 BFGS: 200 18:13:44 -1765.772034 11.8607 BFGS: 201 18:13:44 -1767.069618 11.7992 BFGS: 202 18:13:44 -1768.354743 11.7386 BFGS: 203 18:13:45 -1769.628470 11.6751 BFGS: 204 18:13:45 -1770.890264 11.6106 BFGS: 205 18:13:45 -1772.139962 11.5458 BFGS: 206 18:13:45 -1773.377602 11.4800 BFGS: 207 18:13:45 -1774.602248 11.4143 BFGS: 208 18:13:45 -1775.814993 11.3450 BFGS: 209 18:13:45 -1777.014711 11.2757 BFGS: 210 18:13:45 -1778.202213 11.2048 BFGS: 211 18:13:45 -1779.376401 11.1329 BFGS: 212 18:13:45 -1780.538078 11.0587 BFGS: 213 18:13:45 -1781.686220 10.9835 BFGS: 214 18:13:45 -1782.821256 10.9061 BFGS: 215 18:13:45 -1783.942825 10.8293 BFGS: 216 18:13:46 -1785.051185 10.7502 BFGS: 217 18:13:46 -1786.145873 10.6712 BFGS: 218 18:13:46 -1787.227382 10.5884 BFGS: 219 18:13:46 -1788.295576 10.5058 BFGS: 220 18:13:46 -1789.349638 10.4214 BFGS: 221 18:13:46 -1790.390138 10.3350 BFGS: 222 18:13:46 -1791.416462 10.2478 BFGS: 223 18:13:46 -1792.429089 10.1582 BFGS: 224 18:13:46 -1793.427332 10.0697 BFGS: 225 18:13:46 -1794.411607 9.9785 BFGS: 226 18:13:46 -1795.381337 9.8859 BFGS: 227 18:13:46 -1796.337126 9.7930 BFGS: 228 18:13:46 -1797.278115 9.6966 BFGS: 229 18:13:46 -1798.205099 9.5999 BFGS: 230 18:13:47 -1799.117319 9.5011 BFGS: 231 18:13:47 -1800.015364 9.4015 BFGS: 232 18:13:47 -1800.898841 9.3023 BFGS: 233 18:13:47 -1801.768013 9.2005 BFGS: 234 18:13:47 -1802.622512 9.0974 BFGS: 235 18:13:47 -1803.462735 8.9947 BFGS: 236 18:13:47 -1804.288374 8.8906 BFGS: 237 18:13:47 -1805.099685 8.7848 BFGS: 238 18:13:47 -1805.896582 8.6797 BFGS: 239 18:13:47 -1806.679060 8.5728 BFGS: 240 18:13:47 -1807.447321 8.4641 BFGS: 241 18:13:47 -1808.201207 8.3548 BFGS: 242 18:13:47 -1808.941138 8.2480 BFGS: 243 18:13:48 -1809.666604 8.1374 BFGS: 244 18:13:48 -1810.377986 8.0274 BFGS: 245 18:13:48 -1811.074997 7.9156 BFGS: 246 18:13:48 -1811.757998 7.8038 BFGS: 247 18:13:48 -1812.427025 7.6925 BFGS: 248 18:13:48 -1813.082020 7.5806 BFGS: 249 18:13:48 -1813.723278 7.4678 BFGS: 250 18:13:48 -1814.350790 7.3553 BFGS: 251 18:13:48 -1814.964795 7.2454 BFGS: 252 18:13:48 -1815.565135 7.1319 BFGS: 253 18:13:48 -1816.151916 7.0167 BFGS: 254 18:13:48 -1816.725514 6.9053 BFGS: 255 18:13:48 -1817.285617 6.7897 BFGS: 256 18:13:49 -1817.832827 6.6783 BFGS: 257 18:13:49 -1818.366812 6.5652 BFGS: 258 18:13:49 -1818.888191 6.4525 BFGS: 259 18:13:49 -1819.396542 6.3399 BFGS: 260 18:13:49 -1819.892868 6.2287 BFGS: 261 18:13:49 -1820.376510 6.1173 BFGS: 262 18:13:49 -1820.848289 6.0062 BFGS: 263 18:13:49 -1821.307704 5.8953 BFGS: 264 18:13:49 -1821.755372 5.7832 BFGS: 265 18:13:49 -1822.191219 5.6742 BFGS: 266 18:13:49 -1822.615616 5.5636 BFGS: 267 18:13:50 -1823.028680 5.4591 BFGS: 268 18:13:50 -1823.430584 5.3479 BFGS: 269 18:13:50 -1823.821805 5.2442 BFGS: 270 18:13:50 -1824.202348 5.1347 BFGS: 271 18:13:50 -1824.572684 5.0327 BFGS: 272 18:13:50 -1824.932909 4.9269 BFGS: 273 18:13:50 -1825.283552 4.8264 BFGS: 274 18:13:50 -1825.624659 4.7245 BFGS: 275 18:13:50 -1825.956736 4.6256 BFGS: 276 18:13:50 -1826.279867 4.5255 BFGS: 277 18:13:50 -1826.594313 4.4274 BFGS: 278 18:13:51 -1826.900365 4.3318 BFGS: 279 18:13:51 -1827.198354 4.2357 BFGS: 280 18:13:51 -1827.488627 4.1422 BFGS: 281 18:13:51 -1827.771504 4.0487 BFGS: 282 18:13:51 -1828.047191 3.9593 BFGS: 283 18:13:51 -1828.316230 3.8696 BFGS: 284 18:13:51 -1828.578764 3.7836 BFGS: 285 18:13:51 -1828.835184 3.6959 BFGS: 286 18:13:51 -1829.085769 3.6155 BFGS: 287 18:13:51 -1829.330995 3.5314 BFGS: 288 18:13:51 -1829.571021 3.4530 BFGS: 289 18:13:51 -1829.806153 3.3708 BFGS: 290 18:13:52 -1830.036582 3.2952 BFGS: 291 18:13:52 -1830.262730 3.2169 BFGS: 292 18:13:52 -1830.484726 3.1447 BFGS: 293 18:13:52 -1830.703079 3.0710 BFGS: 294 18:13:52 -1830.917793 3.0012 BFGS: 295 18:13:52 -1831.129473 2.9319 BFGS: 296 18:13:52 -1831.337961 2.8631 BFGS: 297 18:13:52 -1831.543785 2.7984 BFGS: 298 18:13:52 -1831.747177 2.7358 BFGS: 299 18:13:52 -1831.948342 2.6731 BFGS: 300 18:13:52 -1832.147365 2.6106 BFGS: 301 18:13:52 -1832.344468 2.5514 BFGS: 302 18:13:53 -1832.539847 2.4919 BFGS: 303 18:13:53 -1832.733685 2.4354 BFGS: 304 18:13:53 -1832.926145 2.3795 BFGS: 305 18:13:53 -1833.117388 2.3253 BFGS: 306 18:13:53 -1833.307489 2.2713 BFGS: 307 18:13:53 -1833.496612 2.2193 BFGS: 308 18:13:53 -1833.684872 2.1683 BFGS: 309 18:13:53 -1833.872402 2.1184 BFGS: 310 18:13:53 -1834.059301 2.0716 BFGS: 311 18:13:53 -1834.245656 2.0232 BFGS: 312 18:13:53 -1834.431511 1.9767 BFGS: 313 18:13:53 -1834.616923 1.9304 BFGS: 314 18:13:54 -1834.801970 1.8858 BFGS: 315 18:13:54 -1834.986767 1.8414 BFGS: 316 18:13:54 -1835.171355 1.7990 BFGS: 317 18:13:54 -1835.355787 1.7574 BFGS: 318 18:13:54 -1835.540065 1.7397 BFGS: 319 18:13:54 -1835.724282 1.7275 BFGS: 320 18:13:54 -1835.908334 1.7084 BFGS: 321 18:13:54 -1836.092334 1.6992 BFGS: 322 18:13:54 -1836.276200 1.7088 BFGS: 323 18:13:54 -1836.460044 1.7683 BFGS: 324 18:13:55 -1836.643832 1.8268 BFGS: 325 18:13:55 -1836.827607 1.8849 BFGS: 326 18:13:55 -1837.011358 1.9429 BFGS: 327 18:13:55 -1837.195163 1.9996 BFGS: 328 18:13:55 -1837.379006 2.0560 BFGS: 329 18:13:55 -1837.562875 2.1117 BFGS: 330 18:13:55 -1837.746788 2.1685 BFGS: 331 18:13:55 -1837.930716 2.2240 BFGS: 332 18:13:55 -1838.114678 2.2789 BFGS: 333 18:13:55 -1838.298740 2.3336 BFGS: 334 18:13:55 -1838.482873 2.3889 BFGS: 335 18:13:56 -1838.666895 2.4434 BFGS: 336 18:13:56 -1838.850846 2.4979 BFGS: 337 18:13:56 -1839.034685 2.5519 BFGS: 338 18:13:56 -1839.218432 2.6054 BFGS: 339 18:13:56 -1839.402048 2.6602 BFGS: 340 18:13:56 -1839.585609 2.7134 BFGS: 341 18:13:56 -1839.769070 2.7660 BFGS: 342 18:13:56 -1839.952444 2.8191 BFGS: 343 18:13:56 -1840.135622 2.8702 BFGS: 344 18:13:56 -1840.318649 2.9229 BFGS: 345 18:13:56 -1840.501597 2.9749 BFGS: 346 18:13:56 -1840.684437 3.0275 BFGS: 347 18:13:56 -1840.867085 3.0788 BFGS: 348 18:13:57 -1841.049501 3.1297 BFGS: 349 18:13:57 -1841.231681 3.1804 BFGS: 350 18:13:57 -1841.413693 3.2310 BFGS: 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659 18:14:23 -1888.306846 2.5148 BFGS: 660 18:14:23 -1888.481655 2.4916 BFGS: 661 18:14:23 -1888.653584 2.4668 BFGS: 662 18:14:23 -1888.823580 2.4338 BFGS: 663 18:14:23 -1888.989382 2.4028 BFGS: 664 18:14:23 -1889.152820 2.3583 BFGS: 665 18:14:23 -1889.311361 2.3192 BFGS: 666 18:14:23 -1889.467190 2.2631 BFGS: 667 18:14:23 -1889.616659 2.2160 BFGS: 668 18:14:23 -1889.762590 2.1478 BFGS: 669 18:14:24 -1889.901388 2.0889 BFGS: 670 18:14:24 -1890.035334 2.0432 BFGS: 671 18:14:24 -1890.161487 2.0192 BFGS: 672 18:14:24 -1890.281817 1.9762 BFGS: 673 18:14:24 -1890.393823 1.9296 BFGS: 674 18:14:24 -1890.498322 1.8541 BFGS: 675 18:14:24 -1890.593504 1.7745 BFGS: 676 18:14:24 -1890.677582 1.6450 BFGS: 677 18:14:24 -1890.753614 1.5006 BFGS: 678 18:14:24 -1890.816196 1.2654 BFGS: 679 18:14:24 -1890.878894 1.1544 BFGS: 680 18:14:24 -1890.928095 1.1635 BFGS: 681 18:14:25 -1891.006804 1.0512 BFGS: 682 18:14:25 -1891.055549 0.9475 BFGS: 683 18:14:25 -1891.092547 0.9440 BFGS: 684 18:14:25 -1891.123605 0.9031 BFGS: 685 18:14:25 -1891.155783 0.8124 BFGS: 686 18:14:25 -1891.196570 0.6477 BFGS: 687 18:14:25 -1891.251900 0.5920 BFGS: 688 18:14:25 -1891.295294 0.5653 BFGS: 689 18:14:25 -1891.328944 0.5635 BFGS: 690 18:14:25 -1891.356491 0.6076 BFGS: 691 18:14:25 -1891.405055 0.6687 BFGS: 692 18:14:25 -1891.445903 0.6674 BFGS: 693 18:14:26 -1891.475665 0.6913 BFGS: 694 18:14:26 -1891.499531 0.6509 BFGS: 695 18:14:26 -1891.520259 0.5748 BFGS: 696 18:14:26 -1891.539850 0.4546 BFGS: 697 18:14:26 -1891.564662 0.4185 BFGS: 698 18:14:26 -1891.585100 0.3896 BFGS: 699 18:14:26 -1891.601956 0.3445 BFGS: 700 18:14:26 -1891.617767 0.3151 BFGS: 701 18:14:26 -1891.629932 0.3435 BFGS: 702 18:14:26 -1891.639708 0.3376 BFGS: 703 18:14:26 -1891.648576 0.3006 BFGS: 704 18:14:27 -1891.658161 0.2399 BFGS: 705 18:14:27 -1891.667752 0.2076 BFGS: 706 18:14:27 -1891.674326 0.2283 BFGS: 707 18:14:27 -1891.678747 0.2342 BFGS: 708 18:14:27 -1891.682279 0.2245 BFGS: 709 18:14:27 -1891.685006 0.2042 BFGS: 710 18:14:27 -1891.687113 0.1791 BFGS: 711 18:14:27 -1891.689472 0.1489 BFGS: 712 18:14:27 -1891.693047 0.1066 BFGS: 713 18:14:27 -1891.698429 0.1144 BFGS: 714 18:14:27 -1891.703992 0.1345 BFGS: 715 18:14:27 -1891.707684 0.1369 BFGS: 716 18:14:28 -1891.710028 0.1370 BFGS: 717 18:14:28 -1891.711931 0.1284 BFGS: 718 18:14:28 -1891.714125 0.1699 BFGS: 719 18:14:28 -1891.716133 0.2104 BFGS: 720 18:14:28 -1891.718325 0.2467 BFGS: 721 18:14:28 -1891.720370 0.2607 BFGS: 722 18:14:28 -1891.722662 0.2524 BFGS: 723 18:14:28 -1891.724382 0.2237 BFGS: 724 18:14:28 -1891.725861 0.2263 BFGS: 725 18:14:28 -1891.727487 0.2540 BFGS: 726 18:14:28 -1891.730245 0.2886 BFGS: 727 18:14:28 -1891.734773 0.3181 BFGS: 728 18:14:29 -1891.738926 0.3405 BFGS: 729 18:14:29 -1891.743272 0.3528 BFGS: 730 18:14:29 -1891.747734 0.3747 BFGS: 731 18:14:29 -1891.752372 0.3955 BFGS: 732 18:14:29 -1891.758102 0.4134 BFGS: 733 18:14:29 -1891.764768 0.4278 BFGS: 734 18:14:29 -1891.773400 0.4379 BFGS: 735 18:14:29 -1891.784326 0.4448 BFGS: 736 18:14:29 -1891.798056 0.4489 BFGS: 737 18:14:29 -1891.815032 0.4496 BFGS: 738 18:14:29 -1891.835802 0.4475 BFGS: 739 18:14:29 -1891.860531 0.4436 BFGS: 740 18:14:30 -1891.889355 0.4326 BFGS: 741 18:14:30 -1891.921848 0.4197 BFGS: 742 18:14:30 -1891.957218 0.4043 BFGS: 743 18:14:30 -1891.994178 0.3895 BFGS: 744 18:14:30 -1892.031331 0.3732 BFGS: 745 18:14:30 -1892.068033 0.3564 BFGS: 746 18:14:30 -1892.103268 0.3383 BFGS: 747 18:14:30 -1892.136785 0.3520 BFGS: 748 18:14:30 -1892.168270 0.3668 BFGS: 749 18:14:30 -1892.197417 0.3794 BFGS: 750 18:14:30 -1892.224123 0.3905 BFGS: 751 18:14:30 -1892.248175 0.4004 BFGS: 752 18:14:31 -1892.269800 0.4071 BFGS: 753 18:14:31 -1892.288951 0.4146 BFGS: 754 18:14:31 -1892.305865 0.4194 BFGS: 755 18:14:31 -1892.320498 0.4253 BFGS: 756 18:14:31 -1892.333107 0.4298 BFGS: 757 18:14:31 -1892.343921 0.4343 BFGS: 758 18:14:31 -1892.353086 0.4392 BFGS: 759 18:14:31 -1892.360913 0.4440 BFGS: 760 18:14:31 -1892.367624 0.4509 BFGS: 761 18:14:31 -1892.373410 0.4501 BFGS: 762 18:14:31 -1892.378942 0.4564 BFGS: 763 18:14:31 -1892.384303 0.4423 BFGS: 764 18:14:32 -1892.391123 0.4376 BFGS: 765 18:14:32 -1892.400049 0.4421 BFGS: 766 18:14:32 -1892.412459 0.4015 BFGS: 767 18:14:32 -1892.425768 0.3330 BFGS: 768 18:14:32 -1892.436415 0.2288 BFGS: 769 18:14:32 -1892.442928 0.1672 BFGS: 770 18:14:32 -1892.446555 0.1427 BFGS: 771 18:14:32 -1892.448835 0.1459 BFGS: 772 18:14:32 -1892.450558 0.1637 BFGS: 773 18:14:32 -1892.451715 0.1792 BFGS: 774 18:14:32 -1892.452666 0.1784 BFGS: 775 18:14:32 -1892.453315 0.1672 BFGS: 776 18:14:33 -1892.453977 0.1417 BFGS: 777 18:14:33 -1892.454701 0.1063 BFGS: 778 18:14:33 -1892.455452 0.0702 BFGS: 779 18:14:33 -1892.456235 0.0526 BFGS: 780 18:14:33 -1892.456745 0.0517 BFGS: 781 18:14:33 -1892.456972 0.0482 BFGS: 782 18:14:33 -1892.457081 0.0458 BFGS: 783 18:14:33 -1892.457298 0.0359 BFGS: 784 18:14:33 -1892.457555 0.0284 BFGS: 785 18:14:33 -1892.458133 0.0192 BFGS: 786 18:14:33 -1892.458310 0.0084 BFGS: 787 18:14:34 -1892.458348 0.0035 BFGS: 788 18:14:34 -1892.458350 0.0011 BFGS: 789 18:14:34 -1892.458350 0.0006 BFGS: 790 18:14:34 -1892.458350 0.0003 BFGS: 791 18:14:34 -1892.458350 0.0001 BFGS: 792 18:14:34 -1892.458350 0.0000 BFGS: 793 18:14:34 -1892.458350 0.0000 BFGS: 794 18:14:34 -1892.458350 0.0000 BFGS: 795 18:14:34 -1892.458350 0.0000 BFGS: 796 18:14:34 -1892.458350 0.0000 BFGS: 797 18:14:34 -1892.458350 0.0000 BFGS: 798 18:14:34 -1892.458350 0.0000 BFGS: 799 18:14:35 -1892.458350 0.0000 BFGS: 800 18:14:35 -1892.458350 0.0000 BFGS: 801 18:14:35 -1892.458350 0.0000 BFGS: 802 18:14:35 -1892.458350 0.0000 BFGS: 803 18:14:35 -1892.458350 0.0000 Minimization converged after 803 steps. Maximum force component: 6.774504422204772e-09 eV/Angstrom Maximum stress component: 8.758665252646053e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.60299779e-17] [3.67597551e-01 0.00000000e+00 5.16871658e-01] [6.32402449e-01 0.00000000e+00 4.83128342e-01] [8.67597551e-01 5.00000000e-01 5.16871658e-01] [1.32402449e-01 5.00000000e-01 4.83128342e-01] [3.64759000e-01 0.00000000e+00 1.92416502e-01] [6.35241000e-01 0.00000000e+00 8.07583498e-01] [8.64759000e-01 5.00000000e-01 1.92416502e-01] [1.35241000e-01 5.00000000e-01 8.07583498e-01] [8.34103711e-01 0.00000000e+00 7.53913713e-01] [1.65896289e-01 0.00000000e+00 2.46086287e-01] [3.34103711e-01 5.00000000e-01 7.53913713e-01] [6.65896289e-01 5.00000000e-01 2.46086287e-01] [3.18605787e-01 0.00000000e+00 2.77379528e-01] [6.81394213e-01 0.00000000e+00 7.22620472e-01] [8.18605787e-01 5.00000000e-01 2.77379528e-01] [1.81394213e-01 5.00000000e-01 7.22620472e-01] [4.08525684e-01 0.00000000e+00 9.78063245e-01] [5.91474316e-01 0.00000000e+00 2.19367548e-02] [9.08525684e-01 5.00000000e-01 9.78063245e-01] [9.14743157e-02 5.00000000e-01 2.19367548e-02] [9.45514135e-01 0.00000000e+00 5.82625824e-01] [5.44858655e-02 5.17302835e-34 4.17374176e-01] [4.45514135e-01 5.00000000e-01 5.82625824e-01] [5.54485865e-01 5.00000000e-01 4.17374176e-01] [7.19572118e-01 0.00000000e+00 2.98397950e-01] [2.80427882e-01 2.68997474e-33 7.01602050e-01] [2.19572118e-01 5.00000000e-01 2.98397950e-01] [7.80427882e-01 5.00000000e-01 7.01602050e-01] [6.90838656e-01 0.00000000e+00 4.12381604e-01] [3.09161344e-01 0.00000000e+00 5.87618396e-01] [1.90838656e-01 5.00000000e-01 4.12381604e-01] [8.09161344e-01 5.00000000e-01 5.87618396e-01] [1.67304139e-01 1.55152561e-01 8.55741110e-01] [8.32695861e-01 1.55152561e-01 1.44258890e-01] [6.67304139e-01 6.55152561e-01 8.55741110e-01] [3.32695861e-01 6.55152561e-01 1.44258890e-01] [8.32695861e-01 8.44847439e-01 1.44258890e-01] [1.67304139e-01 8.44847439e-01 8.55741110e-01] [3.32695861e-01 3.44847439e-01 1.44258890e-01] [6.67304139e-01 3.44847439e-01 8.55741110e-01] [8.87631627e-01 2.40078960e-01 6.02628864e-01] [1.12368373e-01 2.40078960e-01 3.97371136e-01] [3.87631627e-01 7.40078960e-01 6.02628864e-01] [6.12368373e-01 7.40078960e-01 3.97371136e-01] [1.12368373e-01 7.59921040e-01 3.97371136e-01] [8.87631627e-01 7.59921040e-01 6.02628864e-01] [6.12368373e-01 2.59921040e-01 3.97371136e-01] [3.87631627e-01 2.59921040e-01 6.02628864e-01] [6.79502103e-01 2.49725421e-01 3.28338651e-01] [3.20497897e-01 2.49725421e-01 6.71661349e-01] [1.79502103e-01 7.49725421e-01 3.28338651e-01] [8.20497897e-01 7.49725421e-01 6.71661349e-01] [3.20497897e-01 7.50274579e-01 6.71661349e-01] [6.79502103e-01 7.50274579e-01 3.28338651e-01] [8.20497897e-01 2.50274579e-01 6.71661349e-01] [1.79502103e-01 2.50274579e-01 3.28338651e-01] [6.28608372e-01 2.30200688e-01 1.47007589e-01] [3.71391628e-01 2.30200688e-01 8.52992411e-01] [1.28608372e-01 7.30200688e-01 1.47007589e-01] [8.71391628e-01 7.30200688e-01 8.52992411e-01] [3.71391628e-01 7.69799312e-01 8.52992411e-01] [6.28608372e-01 7.69799312e-01 1.47007589e-01] [8.71391628e-01 2.69799312e-01 8.52992411e-01] [1.28608372e-01 2.69799312e-01 1.47007589e-01] [7.10645210e-02 3.47925946e-01 8.55191858e-01] [9.28935479e-01 3.47925946e-01 1.44808142e-01] [5.71064521e-01 8.47925946e-01 8.55191858e-01] [4.28935479e-01 8.47925946e-01 1.44808142e-01] [9.28935479e-01 6.52074054e-01 1.44808142e-01] [7.10645210e-02 6.52074054e-01 8.55191858e-01] [4.28935479e-01 1.52074054e-01 1.44808142e-01] [5.71064521e-01 1.52074054e-01 8.55191858e-01] [3.56585858e-01 6.92999642e-01 2.84765367e-01] [6.43414142e-01 6.92999642e-01 7.15234633e-01] [8.56585858e-01 1.92999642e-01 2.84765367e-01] [1.43414142e-01 1.92999642e-01 7.15234633e-01] [6.43414142e-01 3.07000358e-01 7.15234633e-01] [3.56585858e-01 3.07000358e-01 2.84765367e-01] [1.43414142e-01 8.07000358e-01 7.15234633e-01] [8.56585858e-01 8.07000358e-01 2.84765367e-01] [8.91247249e-01 3.02673735e-01 4.40641095e-01] [1.08752751e-01 3.02673735e-01 5.59358905e-01] [3.91247249e-01 8.02673735e-01 4.40641095e-01] [6.08752751e-01 8.02673735e-01 5.59358905e-01] [1.08752751e-01 6.97326265e-01 5.59358905e-01] [8.91247249e-01 6.97326265e-01 4.40641095e-01] [6.08752751e-01 1.97326265e-01 5.59358905e-01] [3.91247249e-01 1.97326265e-01 4.40641095e-01] [1.30662008e-15 3.10381701e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.81371838e-01 0.00000000e+00 7.69966624e-01] [1.86281616e-02 5.69033118e-34 2.30033376e-01] [4.81371838e-01 5.00000000e-01 7.69966624e-01] [5.18628162e-01 5.00000000e-01 2.30033376e-01] [3.90753040e-01 3.26586790e-01 1.48842396e-03] [6.09246960e-01 3.26586790e-01 9.98511576e-01] [8.90753040e-01 8.26586790e-01 1.48842396e-03] [1.09246960e-01 8.26586790e-01 9.98511576e-01] [6.09246960e-01 6.73413210e-01 9.98511576e-01] [3.90753040e-01 6.73413210e-01 1.48842396e-03] [1.09246960e-01 1.73413210e-01 9.98511576e-01] [8.90753040e-01 1.73413210e-01 1.48842396e-03]] cellpar = Cell([[19.03307325051101, -1.9781222588994862e-17, -1.2347376008931028], [-1.1865028009335278e-17, 7.446044423971622, 9.34391799236669e-18], [-16.67378276312894, 2.7905756184401717e-17, 9.007604288057735]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.06344612e-10 -2.09620390e-27 -1.49493783e-09] [-1.06344612e-10 2.09620390e-27 1.49493783e-09] [ 1.06344612e-10 -2.09657102e-27 -1.49493783e-09] [-1.06344612e-10 2.09620390e-27 1.49493783e-09] [ 1.69608731e-09 -2.92935518e-27 -9.79860639e-10] [-1.69608731e-09 2.92641823e-27 9.79860639e-10] [ 1.69608731e-09 -2.92935518e-27 -9.79860639e-10] [-1.69608731e-09 2.92935518e-27 9.79860639e-10] [ 6.77450442e-09 -4.08681206e-27 1.77611373e-09] [-6.77450442e-09 4.08424223e-27 -1.77611373e-09] [ 6.77450442e-09 -4.08424223e-27 1.77611373e-09] [-6.77450442e-09 4.08424223e-27 -1.77611373e-09] [ 2.08112537e-09 -1.44603886e-27 4.02218313e-10] [-2.08112537e-09 1.44603886e-27 -4.02218313e-10] [ 2.08112537e-09 -1.44603886e-27 4.02218313e-10] [-2.08112537e-09 1.44603886e-27 -4.02218313e-10] [ 6.29112326e-10 1.18064756e-27 1.33392664e-09] [-6.29112326e-10 -1.18064756e-27 -1.33392664e-09] [ 6.29112326e-10 1.18064756e-27 1.33392664e-09] [-6.29112326e-10 -1.18064756e-27 -1.33392664e-09] [ 1.63599442e-09 5.35382984e-28 1.57145815e-09] [-1.63599442e-09 -5.35382984e-28 -1.57145815e-09] [ 1.63599442e-09 5.35382984e-28 1.57145815e-09] [-1.63599442e-09 -5.35382984e-28 -1.57145815e-09] [ 5.22164350e-09 1.82688457e-27 5.09713144e-09] [-5.22164350e-09 -1.82688457e-27 -5.09713144e-09] [ 5.22164350e-09 1.82688457e-27 5.09713144e-09] [-5.22164350e-09 -1.82394762e-27 -5.09713144e-09] [ 1.39720613e-09 -2.95900111e-27 -1.21987053e-09] [-1.39720613e-09 2.95900111e-27 1.21987053e-09] [ 1.39720613e-09 -2.95900111e-27 -1.21987053e-09] [-1.39720613e-09 2.95900111e-27 1.21987053e-09] [-2.80593497e-09 1.70472191e-09 1.01415743e-10] [ 2.80593497e-09 1.70472191e-09 -1.01415743e-10] [-2.80593497e-09 1.70472191e-09 1.01415743e-10] [ 2.80593497e-09 1.70472191e-09 -1.01415743e-10] [ 2.80593497e-09 -1.70472191e-09 -1.01415743e-10] [-2.80593497e-09 -1.70472191e-09 1.01415743e-10] [ 2.80593497e-09 -1.70472191e-09 -1.01415743e-10] [-2.80593497e-09 -1.70472191e-09 1.01415743e-10] [ 1.03245035e-09 -6.54710450e-10 -1.10766557e-09] [-1.03245035e-09 -6.54710450e-10 1.10766557e-09] [ 1.03245035e-09 -6.54710450e-10 -1.10766557e-09] [-1.03245035e-09 -6.54710450e-10 1.10766557e-09] [-1.03245035e-09 6.54710450e-10 1.10766557e-09] [ 1.03245035e-09 6.54710450e-10 -1.10766557e-09] [-1.03245035e-09 6.54710450e-10 1.10766557e-09] [ 1.03245035e-09 6.54710450e-10 -1.10766557e-09] [ 5.89062709e-10 -4.40904447e-10 -9.61288405e-10] [-5.89062709e-10 -4.40904447e-10 9.61288405e-10] [ 5.89062709e-10 -4.40904447e-10 -9.61288405e-10] [-5.89062709e-10 -4.40904447e-10 9.61288405e-10] [-5.89062709e-10 4.40904447e-10 9.61288405e-10] [ 5.89062709e-10 4.40904447e-10 -9.61288405e-10] [-5.89062709e-10 4.40904447e-10 9.61288405e-10] [ 5.89062709e-10 4.40904447e-10 -9.61288405e-10] [-1.38951416e-09 -3.01235056e-09 -1.63435210e-09] [ 1.38951416e-09 -3.01235056e-09 1.63435210e-09] [-1.38951416e-09 -3.01235056e-09 -1.63435210e-09] [ 1.38951416e-09 -3.01235056e-09 1.63435210e-09] [ 1.38951416e-09 3.01235056e-09 1.63435210e-09] [-1.38951416e-09 3.01235056e-09 -1.63435210e-09] [ 1.38951416e-09 3.01235056e-09 1.63435210e-09] [-1.38951416e-09 3.01235056e-09 -1.63435210e-09] [ 1.89275485e-09 -2.76295422e-09 1.63327728e-09] [-1.89275485e-09 -2.76295422e-09 -1.63327728e-09] [ 1.89275485e-09 -2.76295422e-09 1.63327728e-09] [-1.89275485e-09 -2.76295422e-09 -1.63327728e-09] [-1.89275485e-09 2.76295422e-09 -1.63327728e-09] [ 1.89275485e-09 2.76295422e-09 1.63327728e-09] [-1.89275485e-09 2.76295422e-09 -1.63327728e-09] [ 1.89275485e-09 2.76295422e-09 1.63327728e-09] [-1.47485829e-09 1.10953281e-09 1.79268422e-09] [ 1.47485829e-09 1.10953281e-09 -1.79268422e-09] [-1.47485829e-09 1.10953281e-09 1.79268422e-09] [ 1.47485829e-09 1.10953281e-09 -1.79268422e-09] [ 1.47485829e-09 -1.10953281e-09 -1.79268422e-09] [-1.47485829e-09 -1.10953281e-09 1.79268422e-09] [ 1.47485829e-09 -1.10953281e-09 -1.79268422e-09] [-1.47485829e-09 -1.10953281e-09 1.79268422e-09] [ 3.21843338e-10 -2.14341521e-10 6.77359070e-10] [-3.21843338e-10 -2.14341521e-10 -6.77359070e-10] [ 3.21843338e-10 -2.14341521e-10 6.77359070e-10] [-3.21843338e-10 -2.14341521e-10 -6.77359070e-10] [-3.21843338e-10 2.14341521e-10 -6.77359070e-10] [ 3.21843338e-10 2.14341521e-10 6.77359070e-10] [-3.21843338e-10 2.14341521e-10 -6.77359070e-10] [ 3.21843338e-10 2.14341521e-10 6.77359070e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.60940386e-09 6.81999811e-27 1.81983613e-09] [ 4.60940386e-09 -6.82293506e-27 -1.81983613e-09] [-4.60940386e-09 6.81999811e-27 1.81983613e-09] [ 4.60940386e-09 -6.81999811e-27 -1.81983613e-09] [ 5.31483551e-10 2.63204860e-09 2.80721173e-10] [-5.31483551e-10 2.63204860e-09 -2.80721173e-10] [ 5.31483551e-10 2.63204860e-09 2.80721173e-10] [-5.31483551e-10 2.63204860e-09 -2.80721173e-10] [-5.31483551e-10 -2.63204860e-09 -2.80721173e-10] [ 5.31483551e-10 -2.63204860e-09 2.80721173e-10] [-5.31483551e-10 -2.63204860e-09 -2.80721173e-10] [ 5.31483551e-10 -2.63204860e-09 2.80721173e-10]] stress = [4.68994717e-11 1.39753911e-11 8.75866525e-11 5.81020742e-29 5.43938865e-11 5.61363801e-29] energy per atom = -18.196714905996554 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0