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 16:11:16 2811.434247 804.6937 BFGS: 1 16:11:17 1646.818252 342.1967 BFGS: 2 16:11:19 1398.753148 483.6789 BFGS: 3 16:11:20 1224.345983 431.4273 BFGS: 4 16:11:21 1144.719901 560.7982 BFGS: 5 16:11:22 1053.631941 461.4838 BFGS: 6 16:11:23 966.602597 525.4288 BFGS: 7 16:11:24 876.627558 500.4825 BFGS: 8 16:11:25 784.681953 496.5204 BFGS: 9 16:11:26 680.480182 479.3160 BFGS: 10 16:11:27 571.482537 468.4422 BFGS: 11 16:11:28 461.468866 444.9667 BFGS: 12 16:11:29 350.185045 430.2011 BFGS: 13 16:11:30 244.066775 419.8757 BFGS: 14 16:11:31 145.083551 401.7467 BFGS: 15 16:11:32 51.091339 380.5131 BFGS: 16 16:11:33 -42.201860 357.2553 BFGS: 17 16:11:35 -135.059435 327.4149 BFGS: 18 16:11:36 -223.850095 292.2091 BFGS: 19 16:11:37 -312.448781 249.7384 BFGS: 20 16:11:38 -381.523200 208.3823 BFGS: 21 16:11:39 -444.601701 196.3342 BFGS: 22 16:11:40 -510.856247 183.0124 BFGS: 23 16:11:41 -565.725621 167.6121 BFGS: 24 16:11:42 -612.351073 149.4634 BFGS: 25 16:11:43 -653.940694 129.8776 BFGS: 26 16:11:44 -686.619819 120.3240 BFGS: 27 16:11:45 -713.900404 116.3705 BFGS: 28 16:11:46 -739.194482 110.4748 BFGS: 29 16:11:48 -764.604810 102.4630 BFGS: 30 16:11:49 -791.472556 94.5466 BFGS: 31 16:11:50 -821.120084 88.9918 BFGS: 32 16:11:51 -852.093458 84.5266 BFGS: 33 16:11:52 -883.350907 74.8456 BFGS: 34 16:11:53 -912.212309 69.8583 BFGS: 35 16:11:54 -938.472863 64.7962 BFGS: 36 16:11:55 -963.511614 59.7290 BFGS: 37 16:11:56 -988.949522 55.5198 BFGS: 38 16:11:57 -1015.075848 51.0001 BFGS: 39 16:11:58 -1040.703160 47.2343 BFGS: 40 16:11:59 -1068.224460 42.5220 BFGS: 41 16:12:00 -1092.796940 38.0269 BFGS: 42 16:12:01 -1115.119622 33.1977 BFGS: 43 16:12:02 -1136.644655 28.7750 BFGS: 44 16:12:03 -1154.357296 25.9109 BFGS: 45 16:12:04 -1169.564857 24.6951 BFGS: 46 16:12:05 -1183.137679 24.2361 BFGS: 47 16:12:06 -1195.973558 22.4414 BFGS: 48 16:12:08 -1209.028899 22.0514 BFGS: 49 16:12:09 -1222.059204 21.2354 BFGS: 50 16:12:10 -1234.429382 21.0316 BFGS: 51 16:12:11 -1244.985708 19.3457 BFGS: 52 16:12:13 -1254.431592 22.6699 BFGS: 53 16:12:14 -1262.519085 22.5860 BFGS: 54 16:12:15 -1269.260625 22.2910 BFGS: 55 16:12:16 -1274.524001 19.3426 BFGS: 56 16:12:17 -1279.028781 17.4909 BFGS: 57 16:12:18 -1283.042225 16.1214 BFGS: 58 16:12:19 -1286.740295 15.0293 BFGS: 59 16:12:21 -1290.181281 13.8684 BFGS: 60 16:12:22 -1293.445606 13.0426 BFGS: 61 16:12:23 -1296.557399 12.6325 BFGS: 62 16:12:24 -1299.534108 12.6404 BFGS: 63 16:12:25 -1302.413744 12.6029 BFGS: 64 16:12:26 -1305.202039 12.5805 BFGS: 65 16:12:27 -1307.934271 12.5164 BFGS: 66 16:12:28 -1310.605807 12.5083 BFGS: 67 16:12:29 -1313.244981 12.4289 BFGS: 68 16:12:30 -1315.846741 12.3977 BFGS: 69 16:12:32 -1318.424104 12.3473 BFGS: 70 16:12:33 -1320.981465 12.2967 BFGS: 71 16:12:34 -1323.529065 12.2526 BFGS: 72 16:12:36 -1326.068949 12.2046 BFGS: 73 16:12:37 -1328.610276 12.1572 BFGS: 74 16:12:38 -1331.152827 12.1104 BFGS: 75 16:12:39 -1333.697809 12.0593 BFGS: 76 16:12:40 -1336.243121 12.0088 BFGS: 77 16:12:41 -1338.787940 11.9505 BFGS: 78 16:12:42 -1341.332069 11.8911 BFGS: 79 16:12:43 -1343.875236 11.8269 BFGS: 80 16:12:44 -1346.417602 11.7615 BFGS: 81 16:12:45 -1348.959632 11.7693 BFGS: 82 16:12:47 -1351.500912 11.7917 BFGS: 83 16:12:48 -1354.040695 11.8155 BFGS: 84 16:12:49 -1356.578585 11.8403 BFGS: 85 16:12:50 -1359.114475 11.8654 BFGS: 86 16:12:51 -1361.649113 11.8895 BFGS: 87 16:12:52 -1364.181500 11.9148 BFGS: 88 16:12:53 -1366.713185 11.9419 BFGS: 89 16:12:54 -1369.241979 11.9668 BFGS: 90 16:12:56 -1371.767936 11.9925 BFGS: 91 16:12:57 -1374.289742 12.0177 BFGS: 92 16:12:58 -1376.808375 12.0437 BFGS: 93 16:12:59 -1379.320790 12.5769 BFGS: 94 16:13:00 -1381.826932 13.2695 BFGS: 95 16:13:01 -1384.324871 13.9750 BFGS: 96 16:13:03 -1386.812988 14.6889 BFGS: 97 16:13:04 -1389.286759 15.4036 BFGS: 98 16:13:05 -1391.745015 16.1106 BFGS: 99 16:13:07 -1394.181152 16.7947 BFGS: 100 16:13:08 -1396.593709 17.4518 BFGS: 101 16:13:08 -1398.975832 18.0666 BFGS: 102 16:13:09 -1401.328077 18.6386 BFGS: 103 16:13:11 -1403.642004 19.1531 BFGS: 104 16:13:12 -1405.924327 19.6218 BFGS: 105 16:13:13 -1408.165575 20.0285 BFGS: 106 16:13:14 -1410.378519 20.3933 BFGS: 107 16:13:15 -1412.552844 20.7026 BFGS: 108 16:13:17 -1414.701781 20.9753 BFGS: 109 16:13:18 -1416.816507 21.1935 BFGS: 110 16:13:19 -1418.905448 21.3698 BFGS: 111 16:13:20 -1420.963269 21.4936 BFGS: 112 16:13:22 -1422.994465 21.5738 BFGS: 113 16:13:23 -1424.999388 21.6065 BFGS: 114 16:13:24 -1426.979429 21.5999 BFGS: 115 16:13:25 -1428.938296 21.5587 BFGS: 116 16:13:26 -1430.878374 21.4870 BFGS: 117 16:13:27 -1432.805078 21.3928 BFGS: 118 16:13:29 -1434.717652 21.2814 BFGS: 119 16:13:30 -1436.622623 21.1557 BFGS: 120 16:13:31 -1438.518917 21.0191 BFGS: 121 16:13:32 -1440.411790 20.8732 BFGS: 122 16:13:33 -1442.300230 20.7284 BFGS: 123 16:13:35 -1444.187517 20.5667 BFGS: 124 16:13:36 -1446.073254 20.3993 BFGS: 125 16:13:37 -1447.959096 20.2256 BFGS: 126 16:13:39 -1449.843727 20.0461 BFGS: 127 16:13:40 -1451.728230 19.8609 BFGS: 128 16:13:41 -1453.611614 19.6710 BFGS: 129 16:13:43 -1455.495219 19.4776 BFGS: 130 16:13:44 -1457.378054 19.2805 BFGS: 131 16:13:45 -1459.261577 19.0812 BFGS: 132 16:13:46 -1461.142827 18.8788 BFGS: 133 16:13:47 -1463.023598 18.6763 BFGS: 134 16:13:48 -1464.901142 18.4722 BFGS: 135 16:13:49 -1466.777355 18.2694 BFGS: 136 16:13:51 -1468.648927 18.0650 BFGS: 137 16:13:52 -1470.518625 17.8651 BFGS: 138 16:13:53 -1472.382762 17.6631 BFGS: 139 16:13:54 -1474.244413 17.4685 BFGS: 140 16:13:55 -1476.099652 17.2697 BFGS: 141 16:13:56 -1477.951120 17.0811 BFGS: 142 16:13:57 -1479.797091 16.8903 BFGS: 143 16:13:59 -1481.636950 16.7804 BFGS: 144 16:14:00 -1483.472463 16.9620 BFGS: 145 16:14:01 -1485.300679 17.0585 BFGS: 146 16:14:02 -1487.125070 17.1982 BFGS: 147 16:14:03 -1488.941621 17.3208 BFGS: 148 16:14:05 -1490.754369 17.4407 BFGS: 149 16:14:06 -1492.559498 17.5740 BFGS: 150 16:14:07 -1494.361337 17.6847 BFGS: 151 16:14:09 -1496.156328 17.8238 BFGS: 152 16:14:10 -1497.948557 17.9323 BFGS: 153 16:14:12 -1499.735657 18.0645 BFGS: 154 16:14:13 -1501.520721 18.1814 BFGS: 155 16:14:15 -1503.303309 18.3006 BFGS: 156 16:14:16 -1505.084258 18.4380 BFGS: 157 16:14:18 -1506.864258 18.5350 BFGS: 158 16:14:19 -1508.643317 18.6878 BFGS: 159 16:14:20 -1510.423755 18.7731 BFGS: 160 16:14:21 -1512.204817 18.9262 BFGS: 161 16:14:23 -1513.988402 19.0196 BFGS: 162 16:14:24 -1515.774177 19.1575 BFGS: 163 16:14:26 -1517.562944 19.2606 BFGS: 164 16:14:27 -1519.353134 19.3679 BFGS: 165 16:14:28 -1521.142816 19.4653 BFGS: 166 16:14:29 -1522.930170 19.5611 BFGS: 167 16:14:31 -1524.714739 19.6573 BFGS: 168 16:14:32 -1526.494839 19.7344 BFGS: 169 16:14:33 -1528.269495 19.8292 BFGS: 170 16:14:35 -1530.038461 19.8906 BFGS: 171 16:14:36 -1531.800956 19.9936 BFGS: 172 16:14:37 -1533.556795 20.0345 BFGS: 173 16:14:39 -1535.304590 20.1511 BFGS: 174 16:14:40 -1537.046269 20.1722 BFGS: 175 16:14:41 -1538.779539 20.2872 BFGS: 176 16:14:43 -1540.507739 20.3185 BFGS: 177 16:14:44 -1542.227947 20.4009 BFGS: 178 16:14:45 -1543.942152 20.4550 BFGS: 179 16:14:47 -1545.648207 20.4997 BFGS: 180 16:14:47 -1547.347245 20.5725 BFGS: 181 16:14:49 -1549.037427 20.5866 BFGS: 182 16:14:50 -1550.718560 20.6698 BFGS: 183 16:14:51 -1552.389584 20.6594 BFGS: 184 16:14:52 -1554.049009 20.7465 BFGS: 185 16:14:54 -1555.696454 20.7005 BFGS: 186 16:14:55 -1557.331356 20.8019 BFGS: 187 16:14:57 -1558.954508 20.7224 BFGS: 188 16:14:58 -1560.567629 20.8191 BFGS: 189 16:14:59 -1562.171002 20.7434 BFGS: 190 16:15:01 -1563.766809 20.7917 BFGS: 191 16:15:02 -1565.356660 20.7652 BFGS: 192 16:15:03 -1566.942225 20.7501 BFGS: 193 16:15:05 -1568.524955 20.7537 BFGS: 194 16:15:06 -1570.106345 20.7182 BFGS: 195 16:15:07 -1571.687376 20.7108 BFGS: 196 16:15:08 -1573.268437 20.6836 BFGS: 197 16:15:09 -1574.849643 20.6601 BFGS: 198 16:15:11 -1576.431557 20.6322 BFGS: 199 16:15:12 -1578.015300 20.6067 BFGS: 200 16:15:14 -1579.602691 20.5748 BFGS: 201 16:15:15 -1581.195250 20.5515 BFGS: 202 16:15:16 -1582.795530 20.4939 BFGS: 203 16:15:18 -1584.409405 20.5850 BFGS: 204 16:15:19 -1586.023415 20.6061 BFGS: 205 16:15:20 -1587.655303 20.5616 BFGS: 206 16:15:22 -1589.303934 20.5092 BFGS: 207 16:15:23 -1590.974951 20.4462 BFGS: 208 16:15:25 -1592.672756 20.3865 BFGS: 209 16:15:26 -1594.406527 20.2843 BFGS: 210 16:15:27 -1596.188626 20.3184 BFGS: 211 16:15:29 -1597.975025 20.2995 BFGS: 212 16:15:30 -1599.875096 20.2162 BFGS: 213 16:15:31 -1601.816633 19.9314 BFGS: 214 16:15:33 -1603.848738 19.9372 BFGS: 215 16:15:34 -1605.893459 20.1813 BFGS: 216 16:15:36 -1608.091014 20.0602 BFGS: 217 16:15:38 -1610.476887 19.7522 BFGS: 218 16:15:39 -1613.075700 19.6640 BFGS: 219 16:15:41 -1615.917230 19.1604 BFGS: 220 16:15:42 -1619.000535 19.1885 BFGS: 221 16:15:43 -1622.341149 18.1450 BFGS: 222 16:15:45 -1624.657116 17.4712 BFGS: 223 16:15:46 -1628.152618 17.4466 BFGS: 224 16:15:47 -1631.395150 17.3664 BFGS: 225 16:15:49 -1635.694820 17.4167 BFGS: 226 16:15:50 -1639.392444 17.2754 BFGS: 227 16:15:51 -1642.847660 17.0227 BFGS: 228 16:15:53 -1647.868914 16.9583 BFGS: 229 16:15:54 -1650.880634 16.6844 BFGS: 230 16:15:56 -1653.657893 16.5706 BFGS: 231 16:15:58 -1656.156261 16.5333 BFGS: 232 16:15:59 -1658.681417 16.5243 BFGS: 233 16:16:00 -1661.083602 16.5074 BFGS: 234 16:16:02 -1663.570734 17.1663 BFGS: 235 16:16:03 -1665.999541 17.5206 BFGS: 236 16:16:05 -1668.487473 18.2222 BFGS: 237 16:16:06 -1671.007665 18.4319 BFGS: 238 16:16:07 -1673.592090 19.2536 BFGS: 239 16:16:09 -1676.289347 19.2836 BFGS: 240 16:16:10 -1679.103406 20.1398 BFGS: 241 16:16:11 -1682.158021 20.1191 BFGS: 242 16:16:12 -1685.571460 20.8776 BFGS: 243 16:16:14 -1689.748226 20.6505 BFGS: 244 16:16:16 -1694.626008 21.4867 BFGS: 245 16:16:17 -1698.993856 21.7685 BFGS: 246 16:16:19 -1703.287575 22.5380 BFGS: 247 16:16:21 -1707.474003 23.2444 BFGS: 248 16:16:22 -1711.412202 24.1500 BFGS: 249 16:16:24 -1715.258918 25.0237 BFGS: 250 16:16:25 -1718.858106 25.8232 BFGS: 251 16:16:27 -1722.250101 26.7563 BFGS: 252 16:16:29 -1725.452161 27.4086 BFGS: 253 16:16:30 -1728.451846 28.4189 BFGS: 254 16:16:32 -1731.361288 29.0008 BFGS: 255 16:16:34 -1734.113188 29.5036 BFGS: 256 16:16:35 -1736.748854 29.9978 BFGS: 257 16:16:37 -1739.234417 29.7074 BFGS: 258 16:16:38 -1741.689071 30.0855 BFGS: 259 16:16:40 -1744.098824 29.4724 BFGS: 260 16:16:41 -1746.432973 29.4621 BFGS: 261 16:16:43 -1748.798918 29.9485 BFGS: 262 16:16:44 -1751.091218 30.6322 BFGS: 263 16:16:46 -1753.396522 31.3612 BFGS: 264 16:16:48 -1755.674610 31.8993 BFGS: 265 16:16:49 -1757.969031 32.5688 BFGS: 266 16:16:51 -1760.253822 33.0379 BFGS: 267 16:16:52 -1762.560650 33.5255 BFGS: 268 16:16:54 -1764.865724 34.0265 BFGS: 269 16:16:55 -1767.184722 34.3879 BFGS: 270 16:16:57 -1769.503285 34.6333 BFGS: 271 16:16:58 -1771.753533 34.9705 BFGS: 272 16:16:59 -1773.874037 35.1227 BFGS: 273 16:17:01 -1775.860225 35.5691 BFGS: 274 16:17:02 -1777.774804 35.7516 BFGS: 275 16:17:04 -1779.666298 36.3107 BFGS: 276 16:17:06 -1781.584418 36.5171 BFGS: 277 16:17:07 -1783.541022 36.8542 BFGS: 278 16:17:08 -1785.593664 36.9182 BFGS: 279 16:17:10 -1787.695192 36.8626 BFGS: 280 16:17:11 -1789.862518 36.6878 BFGS: 281 16:17:13 -1792.066273 36.4139 BFGS: 282 16:17:15 -1794.274749 35.9907 BFGS: 283 16:17:17 -1796.515444 35.6193 BFGS: 284 16:17:18 -1798.740776 35.0701 BFGS: 285 16:17:20 -1800.979380 34.6028 BFGS: 286 16:17:21 -1803.198847 34.0200 BFGS: 287 16:17:23 -1805.413765 33.4908 BFGS: 288 16:17:24 -1807.619062 32.9093 BFGS: 289 16:17:26 -1809.815718 32.3500 BFGS: 290 16:17:28 -1812.006865 31.7805 BFGS: 291 16:17:29 -1814.194596 31.2214 BFGS: 292 16:17:31 -1816.380066 30.6661 BFGS: 293 16:17:32 -1818.569036 30.1264 BFGS: 294 16:17:34 -1820.766036 29.5905 BFGS: 295 16:17:35 -1822.975414 29.0632 BFGS: 296 16:17:37 -1825.202295 28.5547 BFGS: 297 16:17:38 -1827.455101 28.0570 BFGS: 298 16:17:40 -1829.738498 27.5800 BFGS: 299 16:17:41 -1832.070293 27.1109 BFGS: 300 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16:26:24 -2357.198710 20.3911 BFGS: 651 16:26:26 -2358.023236 20.5922 BFGS: 652 16:26:27 -2358.844137 20.7715 BFGS: 653 16:26:29 -2359.659104 20.9376 BFGS: 654 16:26:30 -2360.470739 21.0804 BFGS: 655 16:26:32 -2361.276284 21.2090 BFGS: 656 16:26:33 -2362.078533 21.3126 BFGS: 657 16:26:35 -2362.874824 21.4030 BFGS: 658 16:26:36 -2363.669372 21.4673 BFGS: 659 16:26:38 -2364.457664 21.5225 BFGS: 660 16:26:40 -2365.245102 21.5536 BFGS: 661 16:26:42 -2366.026856 21.5759 BFGS: 662 16:26:43 -2366.808774 21.5808 BFGS: 663 16:26:45 -2367.585844 21.5736 BFGS: 664 16:26:47 -2368.363448 21.5582 BFGS: 665 16:26:48 -2369.137394 21.5272 BFGS: 666 16:26:50 -2369.911796 21.4960 BFGS: 667 16:26:51 -2370.684534 21.4459 BFGS: 668 16:26:53 -2371.456368 21.4036 BFGS: 669 16:26:54 -2372.228098 21.3393 BFGS: 670 16:26:56 -2372.997852 21.2834 BFGS: 671 16:26:58 -2373.769326 21.2108 BFGS: 672 16:26:59 -2374.538577 21.1450 BFGS: 673 16:27:01 -2375.310018 21.0634 BFGS: 674 16:27:01 -2376.079356 20.9898 BFGS: 675 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5.0912 BFGS: 1026 16:32:30 -2710.669698 4.8073 BFGS: 1027 16:32:31 -2710.830367 4.5161 BFGS: 1028 16:32:32 -2710.983768 4.2114 BFGS: 1029 16:32:33 -2711.133783 4.1230 BFGS: 1030 16:32:34 -2711.276372 3.9998 BFGS: 1031 16:32:35 -2711.417354 3.8725 BFGS: 1032 16:32:36 -2711.550145 3.8600 BFGS: 1033 16:32:37 -2711.684829 3.9101 BFGS: 1034 16:32:38 -2711.810548 3.9722 BFGS: 1035 16:32:39 -2711.946012 4.0139 BFGS: 1036 16:32:40 -2712.077361 4.1040 BFGS: 1037 16:32:41 -2712.221802 4.0572 BFGS: 1038 16:32:42 -2712.347117 4.1569 BFGS: 1039 16:32:43 -2712.476024 3.9754 BFGS: 1040 16:32:44 -2712.571129 3.8148 BFGS: 1041 16:32:45 -2712.652026 3.5972 BFGS: 1042 16:32:46 -2712.725037 3.6866 BFGS: 1043 16:32:47 -2712.794126 3.7816 BFGS: 1044 16:32:48 -2712.870690 3.9136 BFGS: 1045 16:32:49 -2712.957647 3.9530 BFGS: 1046 16:32:50 -2713.045782 3.9318 BFGS: 1047 16:32:51 -2713.116149 3.8045 BFGS: 1048 16:32:52 -2713.176770 3.6654 BFGS: 1049 16:32:53 -2713.229580 3.4715 BFGS: 1050 16:32:55 -2713.275048 3.2570 BFGS: 1051 16:32:56 -2713.315622 2.9948 BFGS: 1052 16:32:57 -2713.355828 2.6621 BFGS: 1053 16:32:58 -2713.404205 2.3540 BFGS: 1054 16:32:59 -2713.458103 2.4304 BFGS: 1055 16:33:00 -2713.519468 2.5167 BFGS: 1056 16:33:01 -2713.553991 2.5725 BFGS: 1057 16:33:03 -2713.578622 2.6135 BFGS: 1058 16:33:04 -2713.596837 2.5237 BFGS: 1059 16:33:05 -2713.628230 2.4953 BFGS: 1060 16:33:06 -2713.658807 2.6543 BFGS: 1061 16:33:07 -2713.684483 2.8327 BFGS: 1062 16:33:08 -2713.701888 2.9526 BFGS: 1063 16:33:09 -2713.721699 2.9973 BFGS: 1064 16:33:10 -2713.756351 3.0101 BFGS: 1065 16:33:11 -2713.805153 2.9062 BFGS: 1066 16:33:12 -2713.861671 2.7769 BFGS: 1067 16:33:14 -2713.920188 2.6618 BFGS: 1068 16:33:15 -2713.986745 2.6490 BFGS: 1069 16:33:16 -2714.062878 2.7924 BFGS: 1070 16:33:17 -2714.144436 3.1715 BFGS: 1071 16:33:18 -2714.229399 3.5403 BFGS: 1072 16:33:19 -2714.326589 3.9300 BFGS: 1073 16:33:20 -2714.461330 4.3080 BFGS: 1074 16:33:21 -2714.625293 4.4618 BFGS: 1075 16:33:22 -2714.830047 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-2732.108023 7.1544 BFGS: 1151 16:34:41 -2732.340788 7.0940 BFGS: 1152 16:34:41 -2732.570290 7.0236 BFGS: 1153 16:34:43 -2732.789427 6.8894 BFGS: 1154 16:34:44 -2733.007396 6.7420 BFGS: 1155 16:34:45 -2733.213432 6.5090 BFGS: 1156 16:34:46 -2733.423176 6.2568 BFGS: 1157 16:34:47 -2733.621544 5.8657 BFGS: 1158 16:34:48 -2733.839410 5.3794 BFGS: 1159 16:34:49 -2734.045481 4.8037 BFGS: 1160 16:34:50 -2734.186870 5.0170 BFGS: 1161 16:34:51 -2734.348386 5.2408 BFGS: 1162 16:34:52 -2734.508892 5.3710 BFGS: 1163 16:34:53 -2734.672840 5.4812 BFGS: 1164 16:34:54 -2734.828105 5.5257 BFGS: 1165 16:34:55 -2734.979597 5.5777 BFGS: 1166 16:34:56 -2735.114387 5.5788 BFGS: 1167 16:34:57 -2735.244086 5.6147 BFGS: 1168 16:34:58 -2735.356609 5.5984 BFGS: 1169 16:34:59 -2735.464485 5.6304 BFGS: 1170 16:35:00 -2735.559631 5.6177 BFGS: 1171 16:35:01 -2735.651536 5.6389 BFGS: 1172 16:35:02 -2735.736138 5.6310 BFGS: 1173 16:35:03 -2735.818157 5.6398 BFGS: 1174 16:35:04 -2735.896905 5.6332 BFGS: 1175 16:35:05 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-2738.542780 3.2202 BFGS: 1201 16:35:33 -2738.664069 3.1188 BFGS: 1202 16:35:34 -2738.788802 3.0045 BFGS: 1203 16:35:35 -2738.917148 3.0942 BFGS: 1204 16:35:36 -2739.049015 3.2073 BFGS: 1205 16:35:37 -2739.182939 3.3270 BFGS: 1206 16:35:38 -2739.318346 3.4282 BFGS: 1207 16:35:39 -2739.455328 3.5282 BFGS: 1208 16:35:40 -2739.592575 3.6156 BFGS: 1209 16:35:41 -2739.729903 3.7066 BFGS: 1210 16:35:42 -2739.866410 3.7880 BFGS: 1211 16:35:43 -2740.001682 3.8846 BFGS: 1212 16:35:44 -2740.133864 3.9629 BFGS: 1213 16:35:45 -2740.263354 4.0686 BFGS: 1214 16:35:46 -2740.391466 4.1624 BFGS: 1215 16:35:47 -2740.515750 4.2832 BFGS: 1216 16:35:48 -2740.640397 4.4085 BFGS: 1217 16:35:49 -2740.775503 4.5867 BFGS: 1218 16:35:50 -2740.942791 4.8152 BFGS: 1219 16:35:51 -2741.163986 5.0858 BFGS: 1220 16:35:52 -2741.466696 5.4311 BFGS: 1221 16:35:54 -2741.909259 5.9137 BFGS: 1222 16:35:55 -2742.510970 6.7168 BFGS: 1223 16:35:56 -2743.121937 7.3787 BFGS: 1224 16:35:57 -2743.542455 8.7237 BFGS: 1225 16:35:58 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-2752.841130 7.1555 BFGS: 1251 16:36:26 -2753.057886 7.0674 BFGS: 1252 16:36:27 -2753.270071 6.9706 BFGS: 1253 16:36:28 -2753.476933 6.8816 BFGS: 1254 16:36:29 -2753.679924 6.7835 BFGS: 1255 16:36:30 -2753.877089 6.6916 BFGS: 1256 16:36:31 -2754.070924 6.5911 BFGS: 1257 16:36:32 -2754.258885 6.4975 BFGS: 1258 16:36:33 -2754.444006 6.3954 BFGS: 1259 16:36:34 -2754.622515 6.3003 BFGS: 1260 16:36:35 -2754.798776 6.1968 BFGS: 1261 16:36:37 -2754.968012 6.0947 BFGS: 1262 16:36:38 -2755.135537 5.9911 BFGS: 1263 16:36:39 -2755.296134 5.8846 BFGS: 1264 16:36:40 -2755.454415 5.7818 BFGS: 1265 16:36:41 -2755.605837 5.6704 BFGS: 1266 16:36:42 -2755.755031 5.5685 BFGS: 1267 16:36:43 -2755.897577 5.4516 BFGS: 1268 16:36:44 -2756.037731 5.3499 BFGS: 1269 16:36:46 -2756.172187 5.2299 BFGS: 1270 16:36:47 -2756.303360 5.1266 BFGS: 1271 16:36:48 -2756.429328 5.0306 BFGS: 1272 16:36:49 -2756.551526 4.9390 BFGS: 1273 16:36:50 -2756.669299 4.8389 BFGS: 1274 16:36:51 -2756.782721 4.7418 BFGS: 1275 16:36:52 -2756.892425 4.6345 BFGS: 1276 16:36:53 -2756.997958 4.5321 BFGS: 1277 16:36:54 -2757.099544 4.4167 BFGS: 1278 16:36:55 -2757.197137 4.3105 BFGS: 1279 16:36:56 -2757.291595 4.1876 BFGS: 1280 16:36:57 -2757.382270 4.0755 BFGS: 1281 16:36:58 -2757.469693 3.9466 BFGS: 1282 16:37:00 -2757.554092 3.8218 BFGS: 1283 16:37:01 -2757.636232 3.6839 BFGS: 1284 16:37:02 -2757.715291 3.5503 BFGS: 1285 16:37:03 -2757.793449 3.4016 BFGS: 1286 16:37:04 -2757.869792 3.2568 BFGS: 1287 16:37:05 -2757.947251 3.1520 BFGS: 1288 16:37:06 -2758.024277 3.1822 BFGS: 1289 16:37:07 -2758.105843 3.1958 BFGS: 1290 16:37:08 -2758.189439 3.2313 BFGS: 1291 16:37:09 -2758.285038 3.2251 BFGS: 1292 16:37:10 -2758.375219 3.2518 BFGS: 1293 16:37:11 -2758.481539 3.2138 BFGS: 1294 16:37:12 -2758.570329 3.1669 BFGS: 1295 16:37:13 -2758.642936 3.1042 BFGS: 1296 16:37:14 -2758.705907 3.1353 BFGS: 1297 16:37:15 -2758.762516 3.2071 BFGS: 1298 16:37:16 -2758.813612 3.2584 BFGS: 1299 16:37:17 -2758.860463 3.3191 BFGS: 1300 16:37:18 -2758.902752 3.3570 BFGS: 1301 16:37:19 -2758.941576 3.4012 BFGS: 1302 16:37:20 -2758.976756 3.4187 BFGS: 1303 16:37:21 -2759.009659 3.4357 BFGS: 1304 16:37:22 -2759.041038 3.4202 BFGS: 1305 16:37:23 -2759.073972 3.3964 BFGS: 1306 16:37:24 -2759.110405 3.3207 BFGS: 1307 16:37:25 -2759.158098 3.1999 BFGS: 1308 16:37:26 -2759.222446 2.9325 BFGS: 1309 16:37:27 -2759.283003 2.6924 BFGS: 1310 16:37:28 -2759.325383 2.5244 BFGS: 1311 16:37:29 -2759.355311 2.4412 BFGS: 1312 16:37:30 -2759.382819 2.3907 BFGS: 1313 16:37:30 -2759.412162 2.3564 BFGS: 1314 16:37:31 -2759.451263 2.2589 BFGS: 1315 16:37:32 -2759.497646 2.2194 BFGS: 1316 16:37:33 -2759.569371 2.2186 BFGS: 1317 16:37:34 -2759.612052 2.2973 BFGS: 1318 16:37:35 -2759.650678 2.2940 BFGS: 1319 16:37:36 -2759.690570 2.3064 BFGS: 1320 16:37:38 -2759.737435 2.2783 BFGS: 1321 16:37:38 -2759.797035 2.3052 BFGS: 1322 16:37:39 -2759.858276 2.5388 BFGS: 1323 16:37:40 -2759.911961 2.6151 BFGS: 1324 16:37:41 -2759.954984 2.6134 BFGS: 1325 16:37:42 -2759.992753 2.5394 BFGS: 1326 16:37:43 -2760.026672 2.4229 BFGS: 1327 16:37:44 -2760.056939 2.2498 BFGS: 1328 16:37:45 -2760.083807 2.0158 BFGS: 1329 16:37:46 -2760.104865 1.7583 BFGS: 1330 16:37:47 -2760.123282 1.6005 BFGS: 1331 16:37:48 -2760.145056 1.5758 BFGS: 1332 16:37:49 -2760.158375 1.5746 BFGS: 1333 16:37:50 -2760.168410 1.6943 BFGS: 1334 16:37:51 -2760.177706 1.8342 BFGS: 1335 16:37:52 -2760.187205 1.9040 BFGS: 1336 16:37:53 -2760.194965 1.8371 BFGS: 1337 16:37:54 -2760.202160 1.6974 BFGS: 1338 16:37:55 -2760.210805 1.4758 BFGS: 1339 16:37:56 -2760.220826 1.2595 BFGS: 1340 16:37:57 -2760.229624 1.1164 BFGS: 1341 16:37:58 -2760.236136 1.1940 BFGS: 1342 16:37:59 -2760.241837 1.2021 BFGS: 1343 16:38:00 -2760.247498 1.2841 BFGS: 1344 16:38:01 -2760.251960 1.2799 BFGS: 1345 16:38:02 -2760.255428 1.1973 BFGS: 1346 16:38:03 -2760.257784 1.1068 BFGS: 1347 16:38:04 -2760.261025 1.0169 BFGS: 1348 16:38:05 -2760.264269 1.0715 BFGS: 1349 16:38:06 -2760.267994 1.1301 BFGS: 1350 16:38:07 -2760.270941 1.1432 BFGS: 1351 16:38:07 -2760.274362 1.1682 BFGS: 1352 16:38:08 -2760.277069 1.2588 BFGS: 1353 16:38:09 -2760.280023 1.2735 BFGS: 1354 16:38:10 -2760.282243 1.2252 BFGS: 1355 16:38:11 -2760.284849 1.0932 BFGS: 1356 16:38:12 -2760.286741 1.0128 BFGS: 1357 16:38:13 -2760.288276 0.9311 BFGS: 1358 16:38:14 -2760.289108 0.9339 BFGS: 1359 16:38:15 -2760.290052 0.9354 BFGS: 1360 16:38:16 -2760.291035 0.9420 BFGS: 1361 16:38:17 -2760.292497 0.9327 BFGS: 1362 16:38:18 -2760.294258 0.9089 BFGS: 1363 16:38:19 -2760.296835 0.8792 BFGS: 1364 16:38:19 -2760.300451 0.8675 BFGS: 1365 16:38:20 -2760.305368 0.9007 BFGS: 1366 16:38:21 -2760.310563 0.9673 BFGS: 1367 16:38:22 -2760.315045 1.0234 BFGS: 1368 16:38:23 -2760.318686 1.0310 BFGS: 1369 16:38:24 -2760.321676 0.9694 BFGS: 1370 16:38:25 -2760.324372 0.9253 BFGS: 1371 16:38:26 -2760.326680 0.9146 BFGS: 1372 16:38:27 -2760.328410 0.8857 BFGS: 1373 16:38:28 -2760.329669 0.8493 BFGS: 1374 16:38:29 -2760.330585 0.8116 BFGS: 1375 16:38:30 -2760.331459 0.7817 BFGS: 1376 16:38:31 -2760.332458 0.7480 BFGS: 1377 16:38:32 -2760.333826 0.7579 BFGS: 1378 16:38:33 -2760.335503 0.7577 BFGS: 1379 16:38:33 -2760.337518 0.6871 BFGS: 1380 16:38:34 -2760.339372 0.6411 BFGS: 1381 16:38:35 -2760.341140 0.6453 BFGS: 1382 16:38:36 -2760.342769 0.6433 BFGS: 1383 16:38:37 -2760.344342 0.6318 BFGS: 1384 16:38:38 -2760.345849 0.5976 BFGS: 1385 16:38:39 -2760.347202 0.6054 BFGS: 1386 16:38:40 -2760.348252 0.6025 BFGS: 1387 16:38:41 -2760.348900 0.5911 BFGS: 1388 16:38:42 -2760.349313 0.5810 BFGS: 1389 16:38:43 -2760.349637 0.5700 BFGS: 1390 16:38:44 -2760.349903 0.5735 BFGS: 1391 16:38:45 -2760.350089 0.5724 BFGS: 1392 16:38:46 -2760.350194 0.5652 BFGS: 1393 16:38:47 -2760.350263 0.5620 BFGS: 1394 16:38:48 -2760.350322 0.5610 BFGS: 1395 16:38:50 -2760.350385 0.5631 BFGS: 1396 16:38:51 -2760.350443 0.5665 BFGS: 1397 16:38:52 -2760.350487 0.5730 BFGS: 1398 16:38:53 -2760.350515 0.5785 BFGS: 1399 16:38:54 -2760.350538 0.5844 BFGS: 1400 16:38:55 -2760.350560 0.5886 BFGS: 1401 16:38:56 -2760.350593 0.5942 BFGS: 1402 16:38:57 -2760.350629 0.5965 BFGS: 1403 16:38:58 -2760.350700 0.5996 BFGS: 1404 16:38:59 -2760.350777 0.6008 BFGS: 1405 16:39:00 -2760.350907 0.6065 BFGS: 1406 16:39:00 -2760.351027 0.6087 BFGS: 1407 16:39:01 -2760.351139 0.6126 BFGS: 1408 16:39:02 -2760.351222 0.6170 BFGS: 1409 16:39:03 -2760.351316 0.6239 BFGS: 1410 16:39:04 -2760.351433 0.6308 BFGS: 1411 16:39:05 -2760.351608 0.6405 BFGS: 1412 16:39:06 -2760.351843 0.6481 BFGS: 1413 16:39:07 -2760.352216 0.6556 BFGS: 1414 16:39:08 -2760.352837 0.6586 BFGS: 1415 16:39:09 -2760.353946 0.6553 BFGS: 1416 16:39:10 -2760.355645 0.6350 BFGS: 1417 16:39:11 -2760.357468 0.6000 BFGS: 1418 16:39:12 -2760.359233 0.5449 BFGS: 1419 16:39:13 -2760.360281 0.5026 BFGS: 1420 16:39:14 -2760.360722 0.5074 BFGS: 1421 16:39:15 -2760.361018 0.5204 BFGS: 1422 16:39:16 -2760.361170 0.5316 BFGS: 1423 16:39:17 -2760.361282 0.5431 BFGS: 1424 16:39:18 -2760.361350 0.5490 BFGS: 1425 16:39:19 -2760.361414 0.5543 BFGS: 1426 16:39:20 -2760.361453 0.5547 BFGS: 1427 16:39:21 -2760.361493 0.5522 BFGS: 1428 16:39:22 -2760.361510 0.5497 BFGS: 1429 16:39:23 -2760.361524 0.5455 BFGS: 1430 16:39:24 -2760.361530 0.5446 BFGS: 1431 16:39:25 -2760.361535 0.5426 BFGS: 1432 16:39:26 -2760.361537 0.5433 BFGS: 1433 16:39:27 -2760.361538 0.5436 BFGS: 1434 16:39:28 -2760.361538 0.5441 BFGS: 1435 16:39:29 -2760.361538 0.5446 BFGS: 1436 16:39:30 -2760.361538 0.5449 BFGS: 1437 16:39:31 -2760.361538 0.5450 BFGS: 1438 16:39:32 -2760.361539 0.5452 BFGS: 1439 16:39:33 -2760.361539 0.5453 BFGS: 1440 16:39:34 -2760.361540 0.5454 BFGS: 1441 16:39:35 -2760.361542 0.5456 BFGS: 1442 16:39:36 -2760.361547 0.5457 BFGS: 1443 16:39:37 -2760.361559 0.5459 BFGS: 1444 16:39:38 -2760.361584 0.5459 BFGS: 1445 16:39:39 -2760.361639 0.5457 BFGS: 1446 16:39:40 -2760.361758 0.5449 BFGS: 1447 16:39:41 -2760.362014 0.5431 BFGS: 1448 16:39:42 -2760.362568 0.5389 BFGS: 1449 16:39:43 -2760.363787 0.5294 BFGS: 1450 16:39:44 -2760.366481 0.5688 BFGS: 1451 16:39:45 -2760.372245 0.6304 BFGS: 1452 16:39:46 -2760.379413 0.6371 BFGS: 1453 16:39:47 -2760.387040 0.6022 BFGS: 1454 16:39:48 -2760.394918 0.5377 BFGS: 1455 16:39:49 -2760.402552 0.4515 BFGS: 1456 16:39:50 -2760.409390 0.3490 BFGS: 1457 16:39:51 -2760.414947 0.2297 BFGS: 1458 16:39:52 -2760.418572 0.0975 BFGS: 1459 16:39:53 -2760.419477 0.0257 BFGS: 1460 16:39:54 -2760.419521 0.0152 BFGS: 1461 16:39:55 -2760.419544 0.0026 BFGS: 1462 16:39:56 -2760.419544 0.0017 BFGS: 1463 16:39:57 -2760.419544 0.0003 BFGS: 1464 16:39:58 -2760.419544 0.0002 BFGS: 1465 16:40:00 -2760.419544 0.0001 BFGS: 1466 16:40:00 -2760.419544 0.0000 BFGS: 1467 16:40:02 -2760.419544 0.0000 BFGS: 1468 16:40:03 -2760.419544 0.0000 BFGS: 1469 16:40:04 -2760.419544 0.0000 BFGS: 1470 16:40:05 -2760.419544 0.0000 BFGS: 1471 16:40:06 -2760.419544 0.0000 BFGS: 1472 16:40:07 -2760.419544 0.0000 BFGS: 1473 16:40:08 -2760.419544 0.0000 BFGS: 1474 16:40:09 -2760.419544 0.0000 BFGS: 1475 16:40:10 -2760.419544 0.0000 BFGS: 1476 16:40:11 -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