element(s): ['O', 'V'] AFLOW prototype label: A9B4_mC104_8_8a14b_8a4b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2887', '1.2792838', '2.3285196', '116.7204', '0.077766973', '0.74852121', '0.92291857', '0.24974782', '0.35163381', '0.02246128', '0.15034419', '0.47467727', '0.85388285', '0.52467162', '0.6423924', '0.97946471', '0.42205197', '0.7530821', '0.58213341', '0.24781681', '0.048125428', '0.38022238', '0.17287072', '0.84327883', '0.95205899', '0.61925863', '0.8239577', '0.15498984', '0.54279412', '0.88494076', '0.68038831', '0.34265453', '0.31980367', '0.65800004', '0.45777449', '0.11701852', '0.69611634', '0.871824', '0.86798228', '0.031365372', '0.12593137', '0.86489187', '0.54277424', '0.12599642', '0.36837851', '0.45520374', '0.12531242', '0.63066748', '0.30812824', '0.87165252', '0.13632165', '0.20047205', '0.87178539', '0.36316765', '0.79588373', '0.87222405', '0.63474264', '0.96574287', '0.12589004', '0.13257314', '0.35947518', '0.86665661', '0.86815395', '0.86472803', '0.13273422', '0.36430074', '0.13571348', '0.13306678', '0.63584239', '0.64126578', '0.86680166', '0.13271938', '0.99648538', '0.29724348', '0.49938161', '0.5062515', '0.69475289', '0.00073183655', '0.60657971', '0.7014058', '0.10365031', '0.096037985', '0.29719552', '0.60261442', '0.90083307', '0.29707368', '0.39638719', '0.39699452', '0.70140826', '0.89758976'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] representative atom coordinates = [[7.7766973e-02 0.0000000e+00 7.4852121e-01] [9.2291857e-01 0.0000000e+00 2.4974782e-01] [3.5163381e-01 0.0000000e+00 2.2461280e-02] [1.5034419e-01 0.0000000e+00 4.7467727e-01] [8.5388285e-01 0.0000000e+00 5.2467162e-01] [6.4239240e-01 0.0000000e+00 9.7946471e-01] [4.2205197e-01 0.0000000e+00 7.5308210e-01] [5.8213341e-01 0.0000000e+00 2.4781681e-01] [6.9611634e-01 8.7182400e-01 8.6798228e-01] [3.1365372e-02 1.2593137e-01 8.6489187e-01] [5.4277424e-01 1.2599642e-01 3.6837851e-01] [4.5520374e-01 1.2531242e-01 6.3066748e-01] [3.0812824e-01 8.7165252e-01 1.3632165e-01] [2.0047205e-01 8.7178539e-01 3.6316765e-01] [7.9588373e-01 8.7222405e-01 6.3474264e-01] [9.6574287e-01 1.2589004e-01 1.3257314e-01] [3.5947518e-01 8.6665661e-01 8.6815395e-01] [8.6472803e-01 1.3273422e-01 3.6430074e-01] [1.3571348e-01 1.3306678e-01 6.3584239e-01] [6.4126578e-01 8.6680166e-01 1.3271938e-01] [9.9648538e-01 2.9724348e-01 4.9938161e-01] [5.0625150e-01 6.9475289e-01 7.3183655e-04] [4.8125428e-02 0.0000000e+00 3.8022238e-01] [1.7287072e-01 0.0000000e+00 8.4327883e-01] [9.5205899e-01 0.0000000e+00 6.1925863e-01] [8.2395770e-01 0.0000000e+00 1.5498984e-01] [5.4279412e-01 0.0000000e+00 8.8494076e-01] [6.8038831e-01 0.0000000e+00 3.4265453e-01] [3.1980367e-01 0.0000000e+00 6.5800004e-01] [4.5777449e-01 0.0000000e+00 1.1701852e-01] [6.0657971e-01 7.0140580e-01 1.0365031e-01] [9.6037985e-02 2.9719552e-01 6.0261442e-01] [9.0083307e-01 2.9707368e-01 3.9638719e-01] [3.9699452e-01 7.0140826e-01 8.9758976e-01]] spacegroup = 8 cell = [[8.2887, 0, 0], [0, 10.6036, 0], [-8.6781749677128, 0, 17.239336396444]] ========================================= Step Time Energy fmax BFGS: 0 17:10:19 2811.434247 804.6937 BFGS: 1 17:10:19 1646.818252 342.1967 BFGS: 2 17:10:19 1398.753148 483.6789 BFGS: 3 17:10:19 1224.345983 431.4273 BFGS: 4 17:10:19 1144.719901 560.7982 BFGS: 5 17:10:19 1053.631941 461.4838 BFGS: 6 17:10:19 966.602597 525.4288 BFGS: 7 17:10:19 876.627558 500.4825 BFGS: 8 17:10:19 784.681953 496.5204 BFGS: 9 17:10:19 680.480182 479.3160 BFGS: 10 17:10:20 571.482537 468.4422 BFGS: 11 17:10:20 461.468866 444.9667 BFGS: 12 17:10:20 350.185045 430.2011 BFGS: 13 17:10:20 244.066775 419.8757 BFGS: 14 17:10:20 145.083551 401.7467 BFGS: 15 17:10:20 51.091339 380.5131 BFGS: 16 17:10:20 -42.201860 357.2553 BFGS: 17 17:10:20 -135.059435 327.4149 BFGS: 18 17:10:21 -223.850095 292.2091 BFGS: 19 17:10:21 -312.448781 249.7384 BFGS: 20 17:10:21 -381.523200 208.3823 BFGS: 21 17:10:21 -444.601701 196.3342 BFGS: 22 17:10:22 -510.856247 183.0124 BFGS: 23 17:10:22 -565.725621 167.6121 BFGS: 24 17:10:22 -612.351073 149.4634 BFGS: 25 17:10:22 -653.940694 129.8776 BFGS: 26 17:10:23 -686.619819 120.3240 BFGS: 27 17:10:23 -713.900404 116.3705 BFGS: 28 17:10:23 -739.194482 110.4748 BFGS: 29 17:10:23 -764.604810 102.4630 BFGS: 30 17:10:24 -791.472556 94.5466 BFGS: 31 17:10:24 -821.120084 88.9918 BFGS: 32 17:10:24 -852.093458 84.5266 BFGS: 33 17:10:24 -883.350907 74.8456 BFGS: 34 17:10:25 -912.212309 69.8583 BFGS: 35 17:10:25 -938.472863 64.7962 BFGS: 36 17:10:25 -963.511614 59.7290 BFGS: 37 17:10:26 -988.949522 55.5198 BFGS: 38 17:10:26 -1015.075848 51.0001 BFGS: 39 17:10:26 -1040.703160 47.2343 BFGS: 40 17:10:27 -1068.224460 42.5220 BFGS: 41 17:10:27 -1092.796940 38.0269 BFGS: 42 17:10:27 -1115.119622 33.1977 BFGS: 43 17:10:28 -1136.644655 28.7750 BFGS: 44 17:10:28 -1154.357296 25.9109 BFGS: 45 17:10:28 -1169.564857 24.6951 BFGS: 46 17:10:28 -1183.137679 24.2361 BFGS: 47 17:10:29 -1195.973558 22.4414 BFGS: 48 17:10:29 -1209.028899 22.0514 BFGS: 49 17:10:29 -1222.059204 21.2354 BFGS: 50 17:10:29 -1234.429382 21.0316 BFGS: 51 17:10:30 -1244.985708 19.3457 BFGS: 52 17:10:30 -1254.431592 22.6699 BFGS: 53 17:10:30 -1262.519085 22.5860 BFGS: 54 17:10:30 -1269.260625 22.2910 BFGS: 55 17:10:31 -1274.524001 19.3426 BFGS: 56 17:10:31 -1279.028781 17.4909 BFGS: 57 17:10:31 -1283.042225 16.1214 BFGS: 58 17:10:31 -1286.740295 15.0293 BFGS: 59 17:10:32 -1290.181281 13.8684 BFGS: 60 17:10:32 -1293.445606 13.0426 BFGS: 61 17:10:32 -1296.557399 12.6325 BFGS: 62 17:10:32 -1299.534108 12.6404 BFGS: 63 17:10:33 -1302.413744 12.6029 BFGS: 64 17:10:33 -1305.202039 12.5805 BFGS: 65 17:10:33 -1307.934271 12.5164 BFGS: 66 17:10:33 -1310.605807 12.5083 BFGS: 67 17:10:34 -1313.244981 12.4289 BFGS: 68 17:10:34 -1315.846741 12.3977 BFGS: 69 17:10:35 -1318.424104 12.3473 BFGS: 70 17:10:35 -1320.981465 12.2967 BFGS: 71 17:10:35 -1323.529065 12.2526 BFGS: 72 17:10:35 -1326.068949 12.2046 BFGS: 73 17:10:36 -1328.610276 12.1572 BFGS: 74 17:10:36 -1331.152827 12.1104 BFGS: 75 17:10:36 -1333.697809 12.0593 BFGS: 76 17:10:37 -1336.243121 12.0088 BFGS: 77 17:10:37 -1338.787940 11.9505 BFGS: 78 17:10:37 -1341.332069 11.8911 BFGS: 79 17:10:38 -1343.875236 11.8269 BFGS: 80 17:10:38 -1346.417602 11.7615 BFGS: 81 17:10:38 -1348.959632 11.7693 BFGS: 82 17:10:38 -1351.500912 11.7917 BFGS: 83 17:10:39 -1354.040695 11.8155 BFGS: 84 17:10:39 -1356.578585 11.8403 BFGS: 85 17:10:40 -1359.114475 11.8654 BFGS: 86 17:10:40 -1361.649113 11.8895 BFGS: 87 17:10:40 -1364.181500 11.9148 BFGS: 88 17:10:41 -1366.713185 11.9419 BFGS: 89 17:10:41 -1369.241979 11.9668 BFGS: 90 17:10:41 -1371.767936 11.9925 BFGS: 91 17:10:41 -1374.289742 12.0177 BFGS: 92 17:10:42 -1376.808375 12.0437 BFGS: 93 17:10:42 -1379.320790 12.5769 BFGS: 94 17:10:42 -1381.826932 13.2695 BFGS: 95 17:10:42 -1384.324871 13.9750 BFGS: 96 17:10:43 -1386.812988 14.6889 BFGS: 97 17:10:43 -1389.286759 15.4036 BFGS: 98 17:10:43 -1391.745015 16.1106 BFGS: 99 17:10:44 -1394.181152 16.7947 BFGS: 100 17:10:44 -1396.593709 17.4518 BFGS: 101 17:10:44 -1398.975832 18.0666 BFGS: 102 17:10:44 -1401.328077 18.6386 BFGS: 103 17:10:45 -1403.642004 19.1531 BFGS: 104 17:10:45 -1405.924327 19.6218 BFGS: 105 17:10:45 -1408.165575 20.0285 BFGS: 106 17:10:45 -1410.378519 20.3933 BFGS: 107 17:10:46 -1412.552844 20.7026 BFGS: 108 17:10:46 -1414.701781 20.9753 BFGS: 109 17:10:46 -1416.816507 21.1935 BFGS: 110 17:10:46 -1418.905448 21.3698 BFGS: 111 17:10:46 -1420.963269 21.4936 BFGS: 112 17:10:47 -1422.994465 21.5738 BFGS: 113 17:10:47 -1424.999388 21.6065 BFGS: 114 17:10:47 -1426.979429 21.5999 BFGS: 115 17:10:47 -1428.938296 21.5587 BFGS: 116 17:10:47 -1430.878374 21.4870 BFGS: 117 17:10:48 -1432.805078 21.3928 BFGS: 118 17:10:48 -1434.717652 21.2814 BFGS: 119 17:10:48 -1436.622623 21.1557 BFGS: 120 17:10:48 -1438.518917 21.0191 BFGS: 121 17:10:48 -1440.411790 20.8732 BFGS: 122 17:10:48 -1442.300230 20.7284 BFGS: 123 17:10:49 -1444.187517 20.5667 BFGS: 124 17:10:49 -1446.073254 20.3993 BFGS: 125 17:10:49 -1447.959096 20.2256 BFGS: 126 17:10:49 -1449.843727 20.0461 BFGS: 127 17:10:49 -1451.728230 19.8609 BFGS: 128 17:10:49 -1453.611614 19.6710 BFGS: 129 17:10:49 -1455.495219 19.4776 BFGS: 130 17:10:49 -1457.378054 19.2805 BFGS: 131 17:10:49 -1459.261577 19.0812 BFGS: 132 17:10:49 -1461.142827 18.8788 BFGS: 133 17:10:50 -1463.023598 18.6763 BFGS: 134 17:10:50 -1464.901142 18.4722 BFGS: 135 17:10:50 -1466.777355 18.2694 BFGS: 136 17:10:50 -1468.648927 18.0650 BFGS: 137 17:10:50 -1470.518625 17.8651 BFGS: 138 17:10:50 -1472.382762 17.6631 BFGS: 139 17:10:50 -1474.244413 17.4685 BFGS: 140 17:10:51 -1476.099652 17.2697 BFGS: 141 17:10:51 -1477.951120 17.0811 BFGS: 142 17:10:51 -1479.797091 16.8903 BFGS: 143 17:10:51 -1481.636950 16.7804 BFGS: 144 17:10:51 -1483.472463 16.9620 BFGS: 145 17:10:51 -1485.300679 17.0585 BFGS: 146 17:10:51 -1487.125070 17.1982 BFGS: 147 17:10:52 -1488.941621 17.3208 BFGS: 148 17:10:52 -1490.754369 17.4407 BFGS: 149 17:10:52 -1492.559498 17.5740 BFGS: 150 17:10:52 -1494.361337 17.6847 BFGS: 151 17:10:52 -1496.156328 17.8238 BFGS: 152 17:10:52 -1497.948557 17.9323 BFGS: 153 17:10:53 -1499.735657 18.0645 BFGS: 154 17:10:53 -1501.520721 18.1814 BFGS: 155 17:10:53 -1503.303309 18.3006 BFGS: 156 17:10:53 -1505.084258 18.4380 BFGS: 157 17:10:53 -1506.864258 18.5350 BFGS: 158 17:10:53 -1508.643317 18.6878 BFGS: 159 17:10:54 -1510.423755 18.7731 BFGS: 160 17:10:54 -1512.204817 18.9262 BFGS: 161 17:10:54 -1513.988402 19.0196 BFGS: 162 17:10:54 -1515.774177 19.1575 BFGS: 163 17:10:54 -1517.562944 19.2606 BFGS: 164 17:10:54 -1519.353134 19.3679 BFGS: 165 17:10:55 -1521.142816 19.4653 BFGS: 166 17:10:55 -1522.930170 19.5611 BFGS: 167 17:10:55 -1524.714739 19.6573 BFGS: 168 17:10:55 -1526.494839 19.7344 BFGS: 169 17:10:55 -1528.269495 19.8292 BFGS: 170 17:10:55 -1530.038461 19.8906 BFGS: 171 17:10:55 -1531.800956 19.9936 BFGS: 172 17:10:55 -1533.556795 20.0345 BFGS: 173 17:10:56 -1535.304590 20.1511 BFGS: 174 17:10:56 -1537.046269 20.1722 BFGS: 175 17:10:56 -1538.779539 20.2872 BFGS: 176 17:10:56 -1540.507739 20.3185 BFGS: 177 17:10:56 -1542.227947 20.4009 BFGS: 178 17:10:56 -1543.942152 20.4550 BFGS: 179 17:10:56 -1545.648207 20.4997 BFGS: 180 17:10:57 -1547.347245 20.5725 BFGS: 181 17:10:57 -1549.037427 20.5866 BFGS: 182 17:10:57 -1550.718560 20.6698 BFGS: 183 17:10:57 -1552.389584 20.6594 BFGS: 184 17:10:57 -1554.049009 20.7465 BFGS: 185 17:10:58 -1555.696454 20.7005 BFGS: 186 17:10:58 -1557.331356 20.8019 BFGS: 187 17:10:59 -1558.954508 20.7224 BFGS: 188 17:10:59 -1560.567629 20.8191 BFGS: 189 17:10:59 -1562.171002 20.7434 BFGS: 190 17:11:00 -1563.766809 20.7917 BFGS: 191 17:11:00 -1565.356660 20.7652 BFGS: 192 17:11:00 -1566.942225 20.7501 BFGS: 193 17:11:00 -1568.524955 20.7537 BFGS: 194 17:11:01 -1570.106345 20.7182 BFGS: 195 17:11:01 -1571.687376 20.7108 BFGS: 196 17:11:01 -1573.268437 20.6836 BFGS: 197 17:11:01 -1574.849643 20.6601 BFGS: 198 17:11:02 -1576.431557 20.6322 BFGS: 199 17:11:02 -1578.015300 20.6067 BFGS: 200 17:11:02 -1579.602691 20.5748 BFGS: 201 17:11:02 -1581.195250 20.5515 BFGS: 202 17:11:02 -1582.795530 20.4939 BFGS: 203 17:11:03 -1584.409405 20.5850 BFGS: 204 17:11:03 -1586.023415 20.6061 BFGS: 205 17:11:03 -1587.655303 20.5616 BFGS: 206 17:11:03 -1589.303934 20.5092 BFGS: 207 17:11:04 -1590.974951 20.4462 BFGS: 208 17:11:04 -1592.672756 20.3865 BFGS: 209 17:11:04 -1594.406527 20.2843 BFGS: 210 17:11:04 -1596.188626 20.3184 BFGS: 211 17:11:04 -1597.975025 20.2995 BFGS: 212 17:11:05 -1599.875096 20.2162 BFGS: 213 17:11:05 -1601.816633 19.9314 BFGS: 214 17:11:05 -1603.848738 19.9372 BFGS: 215 17:11:05 -1605.893459 20.1813 BFGS: 216 17:11:05 -1608.091014 20.0602 BFGS: 217 17:11:06 -1610.476887 19.7522 BFGS: 218 17:11:06 -1613.075700 19.6640 BFGS: 219 17:11:06 -1615.917230 19.1604 BFGS: 220 17:11:06 -1619.000535 19.1885 BFGS: 221 17:11:06 -1622.341149 18.1450 BFGS: 222 17:11:07 -1624.657116 17.4712 BFGS: 223 17:11:07 -1628.152618 17.4466 BFGS: 224 17:11:07 -1631.395150 17.3664 BFGS: 225 17:11:07 -1635.694820 17.4167 BFGS: 226 17:11:08 -1639.392444 17.2754 BFGS: 227 17:11:08 -1642.847660 17.0227 BFGS: 228 17:11:08 -1647.868914 16.9583 BFGS: 229 17:11:08 -1650.880634 16.6844 BFGS: 230 17:11:09 -1653.657893 16.5706 BFGS: 231 17:11:09 -1656.156261 16.5333 BFGS: 232 17:11:09 -1658.681417 16.5243 BFGS: 233 17:11:09 -1661.083602 16.5074 BFGS: 234 17:11:10 -1663.570734 17.1663 BFGS: 235 17:11:10 -1665.999541 17.5206 BFGS: 236 17:11:10 -1668.487473 18.2222 BFGS: 237 17:11:10 -1671.007665 18.4319 BFGS: 238 17:11:10 -1673.592090 19.2536 BFGS: 239 17:11:10 -1676.289347 19.2836 BFGS: 240 17:11:11 -1679.103406 20.1398 BFGS: 241 17:11:11 -1682.158021 20.1191 BFGS: 242 17:11:11 -1685.571460 20.8776 BFGS: 243 17:11:11 -1689.748226 20.6505 BFGS: 244 17:11:11 -1694.626008 21.4867 BFGS: 245 17:11:11 -1698.993856 21.7685 BFGS: 246 17:11:11 -1703.287575 22.5380 BFGS: 247 17:11:11 -1707.474003 23.2444 BFGS: 248 17:11:11 -1711.412202 24.1500 BFGS: 249 17:11:11 -1715.258918 25.0237 BFGS: 250 17:11:12 -1718.858106 25.8232 BFGS: 251 17:11:12 -1722.250101 26.7563 BFGS: 252 17:11:12 -1725.452161 27.4086 BFGS: 253 17:11:12 -1728.451846 28.4189 BFGS: 254 17:11:12 -1731.361288 29.0008 BFGS: 255 17:11:13 -1734.113188 29.5036 BFGS: 256 17:11:13 -1736.748854 29.9978 BFGS: 257 17:11:13 -1739.234417 29.7074 BFGS: 258 17:11:13 -1741.689071 30.0855 BFGS: 259 17:11:14 -1744.098824 29.4724 BFGS: 260 17:11:14 -1746.432973 29.4621 BFGS: 261 17:11:14 -1748.798918 29.9485 BFGS: 262 17:11:14 -1751.091218 30.6322 BFGS: 263 17:11:15 -1753.396522 31.3612 BFGS: 264 17:11:15 -1755.674610 31.8993 BFGS: 265 17:11:15 -1757.969031 32.5688 BFGS: 266 17:11:16 -1760.253822 33.0379 BFGS: 267 17:11:16 -1762.560650 33.5255 BFGS: 268 17:11:16 -1764.865724 34.0265 BFGS: 269 17:11:16 -1767.184722 34.3879 BFGS: 270 17:11:16 -1769.503285 34.6333 BFGS: 271 17:11:17 -1771.753533 34.9705 BFGS: 272 17:11:17 -1773.874037 35.1227 BFGS: 273 17:11:17 -1775.860225 35.5691 BFGS: 274 17:11:18 -1777.774804 35.7516 BFGS: 275 17:11:18 -1779.666298 36.3107 BFGS: 276 17:11:18 -1781.584418 36.5171 BFGS: 277 17:11:18 -1783.541022 36.8542 BFGS: 278 17:11:19 -1785.593664 36.9182 BFGS: 279 17:11:19 -1787.695192 36.8626 BFGS: 280 17:11:19 -1789.862518 36.6878 BFGS: 281 17:11:19 -1792.066273 36.4139 BFGS: 282 17:11:19 -1794.274749 35.9907 BFGS: 283 17:11:20 -1796.515444 35.6193 BFGS: 284 17:11:20 -1798.740776 35.0701 BFGS: 285 17:11:20 -1800.979380 34.6028 BFGS: 286 17:11:20 -1803.198847 34.0200 BFGS: 287 17:11:21 -1805.413765 33.4908 BFGS: 288 17:11:21 -1807.619062 32.9093 BFGS: 289 17:11:21 -1809.815718 32.3500 BFGS: 290 17:11:21 -1812.006865 31.7805 BFGS: 291 17:11:22 -1814.194596 31.2214 BFGS: 292 17:11:22 -1816.380066 30.6661 BFGS: 293 17:11:22 -1818.569036 30.1264 BFGS: 294 17:11:22 -1820.766036 29.5905 BFGS: 295 17:11:23 -1822.975414 29.0632 BFGS: 296 17:11:23 -1825.202295 28.5547 BFGS: 297 17:11:23 -1827.455101 28.0570 BFGS: 298 17:11:23 -1829.738498 27.5800 BFGS: 299 17:11:23 -1832.070293 27.1109 BFGS: 300 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-2752.841130 7.1555 BFGS: 1251 17:14:31 -2753.057886 7.0674 BFGS: 1252 17:14:31 -2753.270071 6.9706 BFGS: 1253 17:14:32 -2753.476933 6.8816 BFGS: 1254 17:14:32 -2753.679924 6.7835 BFGS: 1255 17:14:32 -2753.877089 6.6916 BFGS: 1256 17:14:32 -2754.070924 6.5911 BFGS: 1257 17:14:32 -2754.258885 6.4975 BFGS: 1258 17:14:33 -2754.444006 6.3954 BFGS: 1259 17:14:33 -2754.622515 6.3003 BFGS: 1260 17:14:33 -2754.798776 6.1968 BFGS: 1261 17:14:33 -2754.968012 6.0947 BFGS: 1262 17:14:33 -2755.135537 5.9911 BFGS: 1263 17:14:34 -2755.296134 5.8846 BFGS: 1264 17:14:34 -2755.454415 5.7818 BFGS: 1265 17:14:34 -2755.605837 5.6704 BFGS: 1266 17:14:34 -2755.755031 5.5685 BFGS: 1267 17:14:34 -2755.897577 5.4516 BFGS: 1268 17:14:34 -2756.037731 5.3499 BFGS: 1269 17:14:35 -2756.172187 5.2299 BFGS: 1270 17:14:35 -2756.303360 5.1266 BFGS: 1271 17:14:35 -2756.429328 5.0306 BFGS: 1272 17:14:35 -2756.551526 4.9390 BFGS: 1273 17:14:35 -2756.669299 4.8389 BFGS: 1274 17:14:35 -2756.782721 4.7418 BFGS: 1275 17:14:36 -2756.892425 4.6345 BFGS: 1276 17:14:36 -2756.997958 4.5321 BFGS: 1277 17:14:36 -2757.099544 4.4167 BFGS: 1278 17:14:36 -2757.197137 4.3105 BFGS: 1279 17:14:36 -2757.291595 4.1876 BFGS: 1280 17:14:36 -2757.382270 4.0755 BFGS: 1281 17:14:37 -2757.469693 3.9466 BFGS: 1282 17:14:37 -2757.554092 3.8218 BFGS: 1283 17:14:37 -2757.636232 3.6839 BFGS: 1284 17:14:37 -2757.715291 3.5503 BFGS: 1285 17:14:37 -2757.793449 3.4016 BFGS: 1286 17:14:38 -2757.869792 3.2568 BFGS: 1287 17:14:38 -2757.947251 3.1520 BFGS: 1288 17:14:38 -2758.024277 3.1822 BFGS: 1289 17:14:38 -2758.105843 3.1958 BFGS: 1290 17:14:38 -2758.189439 3.2313 BFGS: 1291 17:14:38 -2758.285038 3.2251 BFGS: 1292 17:14:38 -2758.375219 3.2518 BFGS: 1293 17:14:39 -2758.481539 3.2138 BFGS: 1294 17:14:39 -2758.570329 3.1669 BFGS: 1295 17:14:39 -2758.642936 3.1042 BFGS: 1296 17:14:39 -2758.705907 3.1353 BFGS: 1297 17:14:39 -2758.762516 3.2071 BFGS: 1298 17:14:39 -2758.813612 3.2584 BFGS: 1299 17:14:39 -2758.860463 3.3191 BFGS: 1300 17:14:39 -2758.902752 3.3570 BFGS: 1301 17:14:39 -2758.941576 3.4012 BFGS: 1302 17:14:39 -2758.976756 3.4187 BFGS: 1303 17:14:39 -2759.009659 3.4357 BFGS: 1304 17:14:40 -2759.041038 3.4202 BFGS: 1305 17:14:40 -2759.073972 3.3964 BFGS: 1306 17:14:40 -2759.110405 3.3207 BFGS: 1307 17:14:40 -2759.158098 3.1999 BFGS: 1308 17:14:40 -2759.222446 2.9325 BFGS: 1309 17:14:40 -2759.283003 2.6924 BFGS: 1310 17:14:40 -2759.325383 2.5244 BFGS: 1311 17:14:41 -2759.355311 2.4412 BFGS: 1312 17:14:41 -2759.382819 2.3907 BFGS: 1313 17:14:41 -2759.412162 2.3564 BFGS: 1314 17:14:41 -2759.451263 2.2589 BFGS: 1315 17:14:41 -2759.497646 2.2194 BFGS: 1316 17:14:41 -2759.569371 2.2186 BFGS: 1317 17:14:41 -2759.612052 2.2973 BFGS: 1318 17:14:41 -2759.650678 2.2940 BFGS: 1319 17:14:42 -2759.690570 2.3064 BFGS: 1320 17:14:42 -2759.737435 2.2783 BFGS: 1321 17:14:42 -2759.797035 2.3052 BFGS: 1322 17:14:42 -2759.858276 2.5388 BFGS: 1323 17:14:42 -2759.911961 2.6151 BFGS: 1324 17:14:43 -2759.954984 2.6134 BFGS: 1325 17:14:43 -2759.992753 2.5394 BFGS: 1326 17:14:43 -2760.026672 2.4229 BFGS: 1327 17:14:43 -2760.056939 2.2498 BFGS: 1328 17:14:43 -2760.083807 2.0158 BFGS: 1329 17:14:43 -2760.104865 1.7583 BFGS: 1330 17:14:44 -2760.123282 1.6005 BFGS: 1331 17:14:44 -2760.145056 1.5758 BFGS: 1332 17:14:44 -2760.158375 1.5746 BFGS: 1333 17:14:44 -2760.168410 1.6943 BFGS: 1334 17:14:44 -2760.177706 1.8342 BFGS: 1335 17:14:44 -2760.187205 1.9040 BFGS: 1336 17:14:45 -2760.194965 1.8371 BFGS: 1337 17:14:45 -2760.202160 1.6974 BFGS: 1338 17:14:45 -2760.210805 1.4758 BFGS: 1339 17:14:45 -2760.220826 1.2595 BFGS: 1340 17:14:45 -2760.229624 1.1164 BFGS: 1341 17:14:45 -2760.236136 1.1940 BFGS: 1342 17:14:45 -2760.241837 1.2021 BFGS: 1343 17:14:45 -2760.247498 1.2841 BFGS: 1344 17:14:46 -2760.251960 1.2799 BFGS: 1345 17:14:46 -2760.255428 1.1973 BFGS: 1346 17:14:46 -2760.257784 1.1068 BFGS: 1347 17:14:46 -2760.261025 1.0169 BFGS: 1348 17:14:46 -2760.264269 1.0715 BFGS: 1349 17:14:46 -2760.267994 1.1301 BFGS: 1350 17:14:46 -2760.270941 1.1432 BFGS: 1351 17:14:46 -2760.274362 1.1682 BFGS: 1352 17:14:46 -2760.277069 1.2588 BFGS: 1353 17:14:47 -2760.280023 1.2735 BFGS: 1354 17:14:47 -2760.282243 1.2252 BFGS: 1355 17:14:47 -2760.284849 1.0932 BFGS: 1356 17:14:47 -2760.286741 1.0128 BFGS: 1357 17:14:47 -2760.288276 0.9311 BFGS: 1358 17:14:47 -2760.289108 0.9339 BFGS: 1359 17:14:48 -2760.290052 0.9354 BFGS: 1360 17:14:48 -2760.291035 0.9420 BFGS: 1361 17:14:48 -2760.292497 0.9327 BFGS: 1362 17:14:49 -2760.294258 0.9089 BFGS: 1363 17:14:49 -2760.296835 0.8792 BFGS: 1364 17:14:49 -2760.300451 0.8675 BFGS: 1365 17:14:49 -2760.305368 0.9007 BFGS: 1366 17:14:50 -2760.310563 0.9673 BFGS: 1367 17:14:50 -2760.315045 1.0234 BFGS: 1368 17:14:50 -2760.318686 1.0310 BFGS: 1369 17:14:50 -2760.321676 0.9694 BFGS: 1370 17:14:51 -2760.324372 0.9253 BFGS: 1371 17:14:51 -2760.326680 0.9146 BFGS: 1372 17:14:51 -2760.328410 0.8857 BFGS: 1373 17:14:51 -2760.329669 0.8493 BFGS: 1374 17:14:52 -2760.330585 0.8116 BFGS: 1375 17:14:52 -2760.331459 0.7817 BFGS: 1376 17:14:52 -2760.332458 0.7480 BFGS: 1377 17:14:52 -2760.333826 0.7579 BFGS: 1378 17:14:52 -2760.335503 0.7577 BFGS: 1379 17:14:53 -2760.337518 0.6871 BFGS: 1380 17:14:53 -2760.339372 0.6411 BFGS: 1381 17:14:53 -2760.341140 0.6453 BFGS: 1382 17:14:53 -2760.342769 0.6433 BFGS: 1383 17:14:53 -2760.344342 0.6318 BFGS: 1384 17:14:53 -2760.345849 0.5976 BFGS: 1385 17:14:54 -2760.347202 0.6054 BFGS: 1386 17:14:54 -2760.348252 0.6025 BFGS: 1387 17:14:54 -2760.348900 0.5911 BFGS: 1388 17:14:54 -2760.349313 0.5810 BFGS: 1389 17:14:54 -2760.349637 0.5700 BFGS: 1390 17:14:54 -2760.349903 0.5735 BFGS: 1391 17:14:55 -2760.350089 0.5724 BFGS: 1392 17:14:55 -2760.350194 0.5652 BFGS: 1393 17:14:55 -2760.350263 0.5620 BFGS: 1394 17:14:55 -2760.350322 0.5610 BFGS: 1395 17:14:55 -2760.350385 0.5631 BFGS: 1396 17:14:55 -2760.350443 0.5665 BFGS: 1397 17:14:56 -2760.350487 0.5730 BFGS: 1398 17:14:56 -2760.350515 0.5785 BFGS: 1399 17:14:56 -2760.350538 0.5844 BFGS: 1400 17:14:56 -2760.350560 0.5886 BFGS: 1401 17:14:56 -2760.350593 0.5942 BFGS: 1402 17:14:57 -2760.350629 0.5965 BFGS: 1403 17:14:57 -2760.350700 0.5996 BFGS: 1404 17:14:57 -2760.350777 0.6008 BFGS: 1405 17:14:57 -2760.350907 0.6065 BFGS: 1406 17:14:58 -2760.351027 0.6087 BFGS: 1407 17:14:58 -2760.351139 0.6126 BFGS: 1408 17:14:58 -2760.351222 0.6170 BFGS: 1409 17:14:58 -2760.351316 0.6239 BFGS: 1410 17:14:58 -2760.351433 0.6308 BFGS: 1411 17:14:58 -2760.351608 0.6405 BFGS: 1412 17:14:59 -2760.351843 0.6481 BFGS: 1413 17:14:59 -2760.352216 0.6556 BFGS: 1414 17:14:59 -2760.352837 0.6586 BFGS: 1415 17:14:59 -2760.353946 0.6553 BFGS: 1416 17:14:59 -2760.355645 0.6350 BFGS: 1417 17:14:59 -2760.357468 0.6000 BFGS: 1418 17:14:59 -2760.359233 0.5449 BFGS: 1419 17:14:59 -2760.360281 0.5026 BFGS: 1420 17:15:00 -2760.360722 0.5074 BFGS: 1421 17:15:00 -2760.361018 0.5204 BFGS: 1422 17:15:00 -2760.361170 0.5316 BFGS: 1423 17:15:00 -2760.361282 0.5431 BFGS: 1424 17:15:00 -2760.361350 0.5490 BFGS: 1425 17:15:00 -2760.361414 0.5543 BFGS: 1426 17:15:01 -2760.361453 0.5547 BFGS: 1427 17:15:01 -2760.361493 0.5522 BFGS: 1428 17:15:01 -2760.361510 0.5497 BFGS: 1429 17:15:01 -2760.361524 0.5455 BFGS: 1430 17:15:01 -2760.361530 0.5446 BFGS: 1431 17:15:01 -2760.361535 0.5426 BFGS: 1432 17:15:01 -2760.361537 0.5433 BFGS: 1433 17:15:02 -2760.361538 0.5436 BFGS: 1434 17:15:02 -2760.361538 0.5441 BFGS: 1435 17:15:02 -2760.361538 0.5446 BFGS: 1436 17:15:02 -2760.361538 0.5449 BFGS: 1437 17:15:02 -2760.361538 0.5450 BFGS: 1438 17:15:03 -2760.361539 0.5452 BFGS: 1439 17:15:03 -2760.361539 0.5453 BFGS: 1440 17:15:03 -2760.361540 0.5454 BFGS: 1441 17:15:03 -2760.361542 0.5456 BFGS: 1442 17:15:03 -2760.361547 0.5457 BFGS: 1443 17:15:03 -2760.361559 0.5459 BFGS: 1444 17:15:03 -2760.361584 0.5459 BFGS: 1445 17:15:04 -2760.361639 0.5457 BFGS: 1446 17:15:04 -2760.361758 0.5449 BFGS: 1447 17:15:04 -2760.362014 0.5431 BFGS: 1448 17:15:04 -2760.362568 0.5389 BFGS: 1449 17:15:04 -2760.363787 0.5294 BFGS: 1450 17:15:04 -2760.366481 0.5688 BFGS: 1451 17:15:04 -2760.372245 0.6304 BFGS: 1452 17:15:04 -2760.379413 0.6371 BFGS: 1453 17:15:04 -2760.387040 0.6022 BFGS: 1454 17:15:05 -2760.394918 0.5377 BFGS: 1455 17:15:05 -2760.402552 0.4515 BFGS: 1456 17:15:05 -2760.409390 0.3490 BFGS: 1457 17:15:05 -2760.414947 0.2297 BFGS: 1458 17:15:05 -2760.418572 0.0975 BFGS: 1459 17:15:05 -2760.419477 0.0257 BFGS: 1460 17:15:05 -2760.419521 0.0152 BFGS: 1461 17:15:05 -2760.419544 0.0026 BFGS: 1462 17:15:05 -2760.419544 0.0017 BFGS: 1463 17:15:05 -2760.419544 0.0003 BFGS: 1464 17:15:05 -2760.419544 0.0002 BFGS: 1465 17:15:06 -2760.419544 0.0001 BFGS: 1466 17:15:06 -2760.419544 0.0000 BFGS: 1467 17:15:06 -2760.419544 0.0000 BFGS: 1468 17:15:06 -2760.419544 0.0000 BFGS: 1469 17:15:06 -2760.419544 0.0000 BFGS: 1470 17:15:06 -2760.419544 0.0000 BFGS: 1471 17:15:06 -2760.419544 0.0000 BFGS: 1472 17:15:06 -2760.419544 0.0000 BFGS: 1473 17:15:07 -2760.419544 0.0000 BFGS: 1474 17:15:07 -2760.419544 0.0000 BFGS: 1475 17:15:07 -2760.419544 0.0000 BFGS: 1476 17:15:07 -2760.419544 0.0000 Minimization converged after 1476 steps. Maximum force component: 6.763286227340782e-09 eV/Angstrom Maximum stress component: 2.509122814755634e-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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[4.94444325e-01 7.35971594e-33 5.57255224e-01] [9.94444325e-01 5.00000000e-01 5.57255224e-01] [8.06024126e-01 0.00000000e+00 1.91171578e-01] [3.06024126e-01 5.00000000e-01 1.91171578e-01] [2.21382531e-01 0.00000000e+00 7.92560210e-01] [7.21382531e-01 5.00000000e-01 7.92560210e-01] [7.98489872e-01 9.11202925e-33 4.13997720e-01] [2.98489872e-01 5.00000000e-01 4.13997720e-01] [8.93164017e-01 7.88540993e-33 3.38280951e-01] [3.93164017e-01 5.00000000e-01 3.38280951e-01] [3.61747387e-01 1.40185065e-32 8.84777466e-01] [8.61747387e-01 5.00000000e-01 8.84777466e-01] [8.65773205e-01 1.26166559e-32 7.40223025e-01] [3.65773205e-01 5.00000000e-01 7.40223025e-01] [4.20449219e-01 2.71608564e-33 1.35282433e-01] [9.20449219e-01 5.00000000e-01 1.35282433e-01] [3.94766297e-01 7.94322774e-01 7.59605224e-01] [3.94766297e-01 2.05677226e-01 7.59605224e-01] [8.94766297e-01 2.94322774e-01 7.59605224e-01] [8.94766297e-01 7.05677226e-01 7.59605224e-01] [3.09257485e-01 7.38577991e-02 4.43204289e-02] [3.09257485e-01 9.26142201e-01 4.43204289e-02] [8.09257485e-01 5.73857799e-01 4.43204289e-02] [8.09257485e-01 4.26142201e-01 4.43204289e-02] [5.81775661e-01 3.07908711e-01 3.03793412e-01] [5.81775661e-01 6.92091289e-01 3.03793412e-01] [8.17756613e-02 8.07908711e-01 3.03793412e-01] [8.17756613e-02 1.92091289e-01 3.03793412e-01] [5.56245044e-01 2.98482666e-01 7.99380775e-01] [5.56245044e-01 7.01517334e-01 7.99380775e-01] [5.62450443e-02 7.98482666e-01 7.99380775e-01] [5.62450443e-02 2.01517334e-01 7.99380775e-01] [6.08559202e-01 9.25053004e-01 1.82189312e-01] [6.08559202e-01 7.49469957e-02 1.82189312e-01] [1.08559202e-01 4.25053004e-01 1.82189312e-01] [1.08559202e-01 5.74946996e-01 1.82189312e-01] [1.73368381e-01 9.23385304e-01 2.74085719e-01] [1.73368381e-01 7.66146956e-02 2.74085719e-01] [6.73368381e-01 4.23385304e-01 2.74085719e-01] [6.73368381e-01 5.76614696e-01 2.74085719e-01] [8.67789130e-01 8.54642173e-01 7.58545304e-01] [8.67789130e-01 1.45357827e-01 7.58545304e-01] [3.67789130e-01 3.54642173e-01 7.58545304e-01] [3.67789130e-01 6.45357827e-01 7.58545304e-01] [1.35660309e-01 3.11877302e-01 2.57212067e-01] [1.35660309e-01 6.88122698e-01 2.57212067e-01] [6.35660309e-01 8.11877302e-01 2.57212067e-01] [6.35660309e-01 1.88122698e-01 2.57212067e-01] [2.21939082e-01 8.57299595e-01 7.72766771e-01] [2.21939082e-01 1.42700405e-01 7.72766771e-01] [7.21939082e-01 3.57299595e-01 7.72766771e-01] [7.21939082e-01 6.42700405e-01 7.72766771e-01] [9.67010308e-01 7.21456244e-02 2.66979170e-01] [9.67010308e-01 9.27854376e-01 2.66979170e-01] [4.67010308e-01 5.72145624e-01 2.66979170e-01] [4.67010308e-01 4.27854376e-01 2.66979170e-01] [3.88521340e-02 7.53993316e-02 7.39588793e-01] [3.88521340e-02 9.24600668e-01 7.39588793e-01] [5.38852134e-01 5.75399332e-01 7.39588793e-01] [5.38852134e-01 4.24600668e-01 7.39588793e-01] [7.65993385e-01 9.23718143e-01 2.67035208e-01] [7.65993385e-01 7.62818574e-02 2.67035208e-01] [2.65993385e-01 4.23718143e-01 2.67035208e-01] [2.65993385e-01 5.76281857e-01 2.67035208e-01] [3.24591705e-02 4.24681792e-01 4.77305672e-01] [3.24591705e-02 5.75318208e-01 4.77305672e-01] [5.32459171e-01 9.24681792e-01 4.77305672e-01] [5.32459171e-01 7.53182080e-02 4.77305672e-01] [6.43907754e-01 6.71114251e-01 1.79823387e-02] [6.43907754e-01 3.28885749e-01 1.79823387e-02] [1.43907754e-01 1.71114251e-01 1.79823387e-02] [1.43907754e-01 8.28885749e-01 1.79823387e-02] [1.92903484e-01 1.40185065e-33 4.31005926e-01] [6.92903484e-01 5.00000000e-01 4.31005926e-01] [5.12948181e-02 1.68222079e-32 9.00168279e-01] [5.51294818e-01 5.00000000e-01 9.00168279e-01] [8.31549483e-01 4.90647729e-33 5.77199414e-01] [3.31549483e-01 5.00000000e-01 5.77199414e-01] [6.20174240e-01 2.34371906e-33 2.90306348e-02] [1.20174240e-01 5.00000000e-01 2.90306348e-02] [6.11802446e-01 1.54203572e-32 8.12146019e-01] [1.11802446e-01 5.00000000e-01 8.12146019e-01] [4.94669799e-01 2.80370131e-33 3.12644351e-01] [9.94669799e-01 5.00000000e-01 3.12644351e-01] [2.64516860e-01 7.35971594e-33 6.45209181e-01] [7.64516860e-01 5.00000000e-01 6.45209181e-01] [6.30075511e-02 2.10277598e-33 1.18038541e-01] [5.63007551e-01 5.00000000e-01 1.18038541e-01] [8.38522132e-01 7.47221500e-01 1.63597510e-01] [8.38522132e-01 2.52778500e-01 1.63597510e-01] [3.38522132e-01 2.47221500e-01 1.63597510e-01] [3.38522132e-01 7.52778500e-01 1.63597510e-01] [7.38305792e-02 2.81047711e-01 6.41205822e-01] [7.38305792e-02 7.18952289e-01 6.41205822e-01] [5.73830579e-01 7.81047711e-01 6.41205822e-01] [5.73830579e-01 2.18952289e-01 6.41205822e-01] [8.74141811e-01 2.24697046e-01 4.02755198e-01] [8.74141811e-01 7.75302954e-01 4.02755198e-01] [3.74141811e-01 7.24697046e-01 4.02755198e-01] [3.74141811e-01 2.75302954e-01 4.02755198e-01] [3.49893066e-01 7.63389143e-01 9.21960010e-01] [3.49893066e-01 2.36610857e-01 9.21960010e-01] [8.49893066e-01 2.63389143e-01 9.21960010e-01] [8.49893066e-01 7.36610857e-01 9.21960010e-01]] cellpar = Cell([[6.411578312351922, -4.9298808981356434e-18, 0.9849477381685249], [-1.2572689242757402e-17, 8.792628233842946, -2.9856678861270014e-17], [-5.1990322896846575, -3.573421162345554e-17, 11.831919599289122]]) forces = [[ 1.27113679e-09 8.68047148e-27 -2.87492701e-09] [ 1.27113679e-09 8.68047148e-27 -2.87492701e-09] [ 5.47362614e-09 2.98074540e-27 -1.44463734e-09] [ 5.47362614e-09 2.98074540e-27 -1.44463734e-09] [ 5.21315768e-10 3.64415810e-27 -1.20580727e-09] [ 5.21315768e-10 3.64415810e-27 -1.20580727e-09] [-1.29085701e-09 -4.86576422e-27 1.66403502e-09] [-1.29085701e-09 -4.86576422e-27 1.66403502e-09] [ 1.58138431e-11 8.05686922e-28 -2.57561286e-10] [ 1.58138431e-11 8.05686922e-28 -2.57561286e-10] [ 1.74975718e-09 -7.09880681e-27 2.09778911e-09] [ 1.74975718e-09 -7.09880681e-27 2.09778911e-09] [ 9.95579140e-10 7.76589183e-27 -2.55916136e-09] [ 9.95579140e-10 7.76589183e-27 -2.55916136e-09] [-4.50978971e-09 6.61820821e-27 -1.69436569e-09] [-4.50978971e-09 6.61820821e-27 -1.69436569e-09] [-2.24029532e-10 -7.02575076e-10 -3.32305102e-10] [-2.24029532e-10 7.02575076e-10 -3.32305102e-10] [-2.24029532e-10 -7.02575076e-10 -3.32305102e-10] [-2.24029532e-10 7.02575076e-10 -3.32305102e-10] [ 4.09640333e-09 2.07317101e-09 -4.18733829e-10] [ 4.09640333e-09 -2.07317101e-09 -4.18733829e-10] [ 4.09640333e-09 2.07317101e-09 -4.18733829e-10] [ 4.09640333e-09 -2.07317101e-09 -4.18733829e-10] [ 8.35491651e-10 2.24234257e-09 -1.72149336e-09] [ 8.35491651e-10 -2.24234257e-09 -1.72149336e-09] [ 8.35491651e-10 2.24234257e-09 -1.72149336e-09] [ 8.35491651e-10 -2.24234257e-09 -1.72149336e-09] [ 7.71308990e-10 3.43750217e-09 -2.95195621e-09] [ 7.71308990e-10 -3.43750217e-09 -2.95195621e-09] [ 7.71308990e-10 3.43750217e-09 -2.95195621e-09] [ 7.71308990e-10 -3.43750217e-09 -2.95195621e-09] [ 3.15750905e-09 6.76328623e-09 3.77397714e-10] [ 3.15750905e-09 -6.76328623e-09 3.77397714e-10] [ 3.15750905e-09 6.76328623e-09 3.77397714e-10] [ 3.15750905e-09 -6.76328623e-09 3.77397714e-10] [-3.86823161e-10 -5.74054071e-09 -7.91427887e-10] [-3.86823161e-10 5.74054071e-09 -7.91427887e-10] [-3.86823161e-10 -5.74054071e-09 -7.91427887e-10] [-3.86823161e-10 5.74054071e-09 -7.91427887e-10] [-1.20928960e-09 7.99783429e-10 -1.40716224e-09] [-1.20928960e-09 -7.99783429e-10 -1.40716224e-09] [-1.20928960e-09 7.99783429e-10 -1.40716224e-09] [-1.20928960e-09 -7.99783429e-10 -1.40716224e-09] [ 1.06129497e-10 -1.55009893e-09 3.69657035e-09] [ 1.06129497e-10 1.55009893e-09 3.69657035e-09] [ 1.06129497e-10 -1.55009893e-09 3.69657035e-09] [ 1.06129497e-10 1.55009893e-09 3.69657035e-09] [ 5.32351444e-10 1.29203203e-09 -3.49122405e-10] [ 5.32351444e-10 -1.29203203e-09 -3.49122405e-10] [ 5.32351444e-10 1.29203203e-09 -3.49122405e-10] [ 5.32351444e-10 -1.29203203e-09 -3.49122405e-10] [-3.02027981e-09 5.64503510e-10 -4.76054016e-09] [-3.02027981e-09 -5.64503510e-10 -4.76054016e-09] [-3.02027981e-09 5.64503510e-10 -4.76054016e-09] [-3.02027981e-09 -5.64503510e-10 -4.76054016e-09] [-2.34862659e-09 -7.10425388e-10 4.72058900e-09] [-2.34862659e-09 7.10425388e-10 4.72058900e-09] [-2.34862659e-09 -7.10425388e-10 4.72058900e-09] [-2.34862659e-09 7.10425388e-10 4.72058900e-09] [ 8.84334275e-11 2.96727383e-09 6.48776484e-11] [ 8.84334275e-11 -2.96727383e-09 6.48776484e-11] [ 8.84334275e-11 2.96727383e-09 6.48776484e-11] [ 8.84334275e-11 -2.96727383e-09 6.48776484e-11] [ 1.07785773e-09 5.78231620e-10 4.06446554e-09] [ 1.07785773e-09 -5.78231620e-10 4.06446554e-09] [ 1.07785773e-09 5.78231620e-10 4.06446554e-09] [ 1.07785773e-09 -5.78231620e-10 4.06446554e-09] [-2.52279496e-09 1.05255349e-09 -7.12502011e-10] [-2.52279496e-09 -1.05255349e-09 -7.12502011e-10] [-2.52279496e-09 1.05255349e-09 -7.12502011e-10] [-2.52279496e-09 -1.05255349e-09 -7.12502011e-10] [ 2.91180678e-09 -6.41158517e-27 1.77379615e-09] [ 2.91180678e-09 -6.41158517e-27 1.77379615e-09] [ 3.59346474e-09 1.64638867e-26 -5.56014305e-09] [ 3.59346474e-09 1.64638867e-26 -5.56014305e-09] [-1.03587483e-09 -1.15175182e-26 3.75545030e-09] [-1.03587483e-09 -1.15175182e-26 3.75545030e-09] [-6.45449998e-09 -4.67893044e-27 2.07355938e-09] [-6.45449998e-09 -4.67893044e-27 2.07355938e-09] [-1.24088248e-09 8.02955129e-27 -2.43988138e-09] [-1.24088248e-09 8.02955129e-27 -2.43988138e-09] [ 1.35175531e-09 6.39345163e-28 -3.26000649e-10] [ 1.35175531e-09 6.39345163e-28 -3.26000649e-10] [-1.89236285e-10 -8.11862711e-27 2.59806953e-09] [-1.89236285e-10 -8.11862711e-27 2.59806953e-09] [ 2.38131240e-09 5.85566481e-27 -2.07774704e-09] [ 2.38131240e-09 5.85566481e-27 -2.07774704e-09] [-1.09406308e-09 3.71983128e-09 1.34333168e-09] [-1.09406308e-09 -3.71983128e-09 1.34333168e-09] [-1.09406308e-09 3.71983128e-09 1.34333168e-09] [-1.09406308e-09 -3.71983128e-09 1.34333168e-09] [-7.14100489e-10 -4.70786561e-10 1.26880981e-09] [-7.14100489e-10 4.70786561e-10 1.26880981e-09] [-7.14100489e-10 -4.70786561e-10 1.26880981e-09] [-7.14100489e-10 4.70786561e-10 1.26880981e-09] [-2.24912346e-09 -1.95586251e-09 -1.91304692e-09] [-2.24912346e-09 1.95586251e-09 -1.91304692e-09] [-2.24912346e-09 -1.95586251e-09 -1.91304692e-09] [-2.24912346e-09 1.95586251e-09 -1.91304692e-09] [ 3.31462435e-10 4.92884522e-10 3.06101331e-09] [ 3.31462435e-10 -4.92884522e-10 3.06101331e-09] [ 3.31462435e-10 4.92884522e-10 3.06101331e-09] [ 3.31462435e-10 -4.92884522e-10 3.06101331e-09]] stress = [-2.50912281e-10 -1.72555333e-10 -1.36906535e-10 9.39640199e-29 -4.59118046e-11 1.43393369e-29] energy per atom = -26.542495616830475 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0