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 16:02:54 2811.434247 804.693653 BFGS: 1 16:02:55 1646.818252 342.196719 BFGS: 2 16:02:55 1398.753148 483.678933 BFGS: 3 16:02:56 1224.345983 431.427348 BFGS: 4 16:02:56 1144.719901 560.798226 BFGS: 5 16:02:57 1053.631941 461.483767 BFGS: 6 16:02:57 966.602597 525.428758 BFGS: 7 16:02:58 876.627558 500.482477 BFGS: 8 16:02:58 784.681953 496.520401 BFGS: 9 16:02:58 680.480182 479.316002 BFGS: 10 16:02:58 571.482537 468.442235 BFGS: 11 16:02:58 461.468866 444.966659 BFGS: 12 16:02:58 350.185045 430.201060 BFGS: 13 16:02:58 244.066775 419.875676 BFGS: 14 16:02:58 145.083551 401.746743 BFGS: 15 16:02:59 51.091339 380.513132 BFGS: 16 16:02:59 -42.201860 357.255340 BFGS: 17 16:02:59 -135.059435 327.414906 BFGS: 18 16:02:59 -223.850095 292.209089 BFGS: 19 16:03:00 -312.448781 249.738368 BFGS: 20 16:03:00 -381.523200 208.382344 BFGS: 21 16:03:01 -444.601701 196.334230 BFGS: 22 16:03:02 -510.856247 183.012402 BFGS: 23 16:03:03 -565.725621 167.612122 BFGS: 24 16:03:03 -612.351073 149.463376 BFGS: 25 16:03:04 -653.940694 129.877568 BFGS: 26 16:03:05 -686.619819 120.323976 BFGS: 27 16:03:05 -713.900404 116.370525 BFGS: 28 16:03:06 -739.194482 110.474843 BFGS: 29 16:03:07 -764.604810 102.463039 BFGS: 30 16:03:07 -791.472556 94.546614 BFGS: 31 16:03:08 -821.120084 88.991786 BFGS: 32 16:03:09 -852.093458 84.526575 BFGS: 33 16:03:10 -883.350907 74.845623 BFGS: 34 16:03:10 -912.212309 69.858281 BFGS: 35 16:03:11 -938.472863 64.796198 BFGS: 36 16:03:11 -963.511614 59.729010 BFGS: 37 16:03:12 -988.949522 55.519805 BFGS: 38 16:03:13 -1015.075848 51.000052 BFGS: 39 16:03:14 -1040.703160 47.234252 BFGS: 40 16:03:15 -1068.224460 42.521978 BFGS: 41 16:03:15 -1092.796940 38.026902 BFGS: 42 16:03:16 -1115.119622 33.197687 BFGS: 43 16:03:18 -1136.644655 28.775010 BFGS: 44 16:03:18 -1154.357296 25.910900 BFGS: 45 16:03:19 -1169.564857 24.695102 BFGS: 46 16:03:20 -1183.137679 24.236061 BFGS: 47 16:03:20 -1195.973558 22.441430 BFGS: 48 16:03:21 -1209.028899 22.051365 BFGS: 49 16:03:22 -1222.059204 21.235352 BFGS: 50 16:03:23 -1234.429382 21.031564 BFGS: 51 16:03:24 -1244.985708 19.345733 BFGS: 52 16:03:25 -1254.431592 22.669895 BFGS: 53 16:03:25 -1262.519085 22.586006 BFGS: 54 16:03:26 -1269.260625 22.291023 BFGS: 55 16:03:27 -1274.524001 19.342584 BFGS: 56 16:03:27 -1279.028781 17.490945 BFGS: 57 16:03:27 -1283.042225 16.121413 BFGS: 58 16:03:28 -1286.740295 15.029287 BFGS: 59 16:03:28 -1290.181281 13.868425 BFGS: 60 16:03:29 -1293.445606 13.042593 BFGS: 61 16:03:29 -1296.557399 12.632455 BFGS: 62 16:03:30 -1299.534108 12.640364 BFGS: 63 16:03:30 -1302.413744 12.602906 BFGS: 64 16:03:30 -1305.202039 12.580478 BFGS: 65 16:03:31 -1307.934271 12.516392 BFGS: 66 16:03:31 -1310.605807 12.508316 BFGS: 67 16:03:32 -1313.244981 12.428884 BFGS: 68 16:03:32 -1315.846741 12.397692 BFGS: 69 16:03:32 -1318.424104 12.347292 BFGS: 70 16:03:33 -1320.981465 12.296738 BFGS: 71 16:03:33 -1323.529065 12.252559 BFGS: 72 16:03:33 -1326.068949 12.204647 BFGS: 73 16:03:34 -1328.610276 12.157179 BFGS: 74 16:03:34 -1331.152827 12.110363 BFGS: 75 16:03:34 -1333.697809 12.059257 BFGS: 76 16:03:34 -1336.243121 12.008799 BFGS: 77 16:03:35 -1338.787940 11.950527 BFGS: 78 16:03:35 -1341.332069 11.891080 BFGS: 79 16:03:36 -1343.875236 11.826933 BFGS: 80 16:03:37 -1346.417602 11.761520 BFGS: 81 16:03:37 -1348.959632 11.769292 BFGS: 82 16:03:37 -1351.500912 11.791701 BFGS: 83 16:03:38 -1354.040695 11.815452 BFGS: 84 16:03:38 -1356.578585 11.840336 BFGS: 85 16:03:39 -1359.114475 11.865446 BFGS: 86 16:03:39 -1361.649113 11.889460 BFGS: 87 16:03:39 -1364.181500 11.914822 BFGS: 88 16:03:39 -1366.713185 11.941898 BFGS: 89 16:03:39 -1369.241979 11.966818 BFGS: 90 16:03:40 -1371.767936 11.992451 BFGS: 91 16:03:40 -1374.289742 12.017654 BFGS: 92 16:03:40 -1376.808375 12.043657 BFGS: 93 16:03:41 -1379.320790 12.576897 BFGS: 94 16:03:41 -1381.826932 13.269496 BFGS: 95 16:03:41 -1384.324871 13.975026 BFGS: 96 16:03:42 -1386.812988 14.688913 BFGS: 97 16:03:42 -1389.286759 15.403638 BFGS: 98 16:03:42 -1391.745015 16.110558 BFGS: 99 16:03:43 -1394.181152 16.794692 BFGS: 100 16:03:43 -1396.593709 17.451755 BFGS: 101 16:03:44 -1398.975832 18.066576 BFGS: 102 16:03:44 -1401.328077 18.638625 BFGS: 103 16:03:44 -1403.642004 19.153101 BFGS: 104 16:03:45 -1405.924327 19.621754 BFGS: 105 16:03:45 -1408.165575 20.028492 BFGS: 106 16:03:46 -1410.378519 20.393268 BFGS: 107 16:03:46 -1412.552844 20.702639 BFGS: 108 16:03:47 -1414.701781 20.975273 BFGS: 109 16:03:47 -1416.816507 21.193461 BFGS: 110 16:03:47 -1418.905448 21.369849 BFGS: 111 16:03:48 -1420.963269 21.493606 BFGS: 112 16:03:48 -1422.994465 21.573811 BFGS: 113 16:03:48 -1424.999388 21.606454 BFGS: 114 16:03:49 -1426.979429 21.599891 BFGS: 115 16:03:49 -1428.938296 21.558742 BFGS: 116 16:03:50 -1430.878374 21.486963 BFGS: 117 16:03:50 -1432.805078 21.392766 BFGS: 118 16:03:50 -1434.717652 21.281358 BFGS: 119 16:03:51 -1436.622623 21.155656 BFGS: 120 16:03:51 -1438.518917 21.019132 BFGS: 121 16:03:51 -1440.411790 20.873152 BFGS: 122 16:03:51 -1442.300230 20.728443 BFGS: 123 16:03:51 -1444.187517 20.566662 BFGS: 124 16:03:51 -1446.073254 20.399321 BFGS: 125 16:03:51 -1447.959096 20.225591 BFGS: 126 16:03:52 -1449.843727 20.046082 BFGS: 127 16:03:52 -1451.728230 19.860873 BFGS: 128 16:03:52 -1453.611614 19.671030 BFGS: 129 16:03:52 -1455.495219 19.477564 BFGS: 130 16:03:52 -1457.378054 19.280523 BFGS: 131 16:03:53 -1459.261577 19.081152 BFGS: 132 16:03:53 -1461.142827 18.878757 BFGS: 133 16:03:53 -1463.023598 18.676346 BFGS: 134 16:03:53 -1464.901142 18.472151 BFGS: 135 16:03:54 -1466.777355 18.269426 BFGS: 136 16:03:54 -1468.648927 18.065022 BFGS: 137 16:03:55 -1470.518625 17.865129 BFGS: 138 16:03:55 -1472.382762 17.663132 BFGS: 139 16:03:56 -1474.244413 17.468503 BFGS: 140 16:03:56 -1476.099652 17.269668 BFGS: 141 16:03:57 -1477.951120 17.081053 BFGS: 142 16:03:57 -1479.797091 16.890259 BFGS: 143 16:03:57 -1481.636950 16.780352 BFGS: 144 16:03:57 -1483.472463 16.961973 BFGS: 145 16:03:58 -1485.300679 17.058458 BFGS: 146 16:03:58 -1487.125070 17.198203 BFGS: 147 16:03:59 -1488.941621 17.320796 BFGS: 148 16:03:59 -1490.754369 17.440745 BFGS: 149 16:03:59 -1492.559498 17.573983 BFGS: 150 16:04:00 -1494.361337 17.684725 BFGS: 151 16:04:00 -1496.156328 17.823772 BFGS: 152 16:04:00 -1497.948557 17.932336 BFGS: 153 16:04:00 -1499.735657 18.064529 BFGS: 154 16:04:00 -1501.520721 18.181380 BFGS: 155 16:04:01 -1503.303309 18.300569 BFGS: 156 16:04:02 -1505.084258 18.438036 BFGS: 157 16:04:02 -1506.864258 18.535013 BFGS: 158 16:04:02 -1508.643317 18.687758 BFGS: 159 16:04:03 -1510.423755 18.773094 BFGS: 160 16:04:03 -1512.204817 18.926162 BFGS: 161 16:04:03 -1513.988402 19.019589 BFGS: 162 16:04:03 -1515.774177 19.157480 BFGS: 163 16:04:04 -1517.562944 19.260626 BFGS: 164 16:04:04 -1519.353134 19.367921 BFGS: 165 16:04:04 -1521.142816 19.465254 BFGS: 166 16:04:05 -1522.930170 19.561104 BFGS: 167 16:04:05 -1524.714739 19.657313 BFGS: 168 16:04:06 -1526.494839 19.734376 BFGS: 169 16:04:06 -1528.269495 19.829189 BFGS: 170 16:04:06 -1530.038461 19.890649 BFGS: 171 16:04:07 -1531.800956 19.993550 BFGS: 172 16:04:07 -1533.556795 20.034537 BFGS: 173 16:04:07 -1535.304590 20.151072 BFGS: 174 16:04:08 -1537.046269 20.172207 BFGS: 175 16:04:08 -1538.779539 20.287206 BFGS: 176 16:04:08 -1540.507739 20.318545 BFGS: 177 16:04:09 -1542.227947 20.400882 BFGS: 178 16:04:09 -1543.942152 20.455029 BFGS: 179 16:04:10 -1545.648207 20.499673 BFGS: 180 16:04:10 -1547.347245 20.572451 BFGS: 181 16:04:11 -1549.037427 20.586586 BFGS: 182 16:04:11 -1550.718560 20.669843 BFGS: 183 16:04:12 -1552.389584 20.659415 BFGS: 184 16:04:13 -1554.049009 20.746515 BFGS: 185 16:04:13 -1555.696454 20.700536 BFGS: 186 16:04:14 -1557.331356 20.801868 BFGS: 187 16:04:14 -1558.954508 20.722371 BFGS: 188 16:04:14 -1560.567629 20.819097 BFGS: 189 16:04:14 -1562.171002 20.743415 BFGS: 190 16:04:15 -1563.766809 20.791696 BFGS: 191 16:04:15 -1565.356660 20.765246 BFGS: 192 16:04:15 -1566.942225 20.750067 BFGS: 193 16:04:15 -1568.524955 20.753741 BFGS: 194 16:04:15 -1570.106345 20.718171 BFGS: 195 16:04:16 -1571.687376 20.710841 BFGS: 196 16:04:16 -1573.268437 20.683611 BFGS: 197 16:04:16 -1574.849643 20.660129 BFGS: 198 16:04:16 -1576.431557 20.632216 BFGS: 199 16:04:16 -1578.015300 20.606687 BFGS: 200 16:04:16 -1579.602691 20.574754 BFGS: 201 16:04:17 -1581.195250 20.551524 BFGS: 202 16:04:17 -1582.795530 20.493915 BFGS: 203 16:04:17 -1584.409405 20.585009 BFGS: 204 16:04:18 -1586.023415 20.606109 BFGS: 205 16:04:18 -1587.655303 20.561593 BFGS: 206 16:04:18 -1589.303934 20.509243 BFGS: 207 16:04:18 -1590.974951 20.446153 BFGS: 208 16:04:18 -1592.672756 20.386487 BFGS: 209 16:04:19 -1594.406527 20.284255 BFGS: 210 16:04:19 -1596.188626 20.318394 BFGS: 211 16:04:19 -1597.975025 20.299455 BFGS: 212 16:04:19 -1599.875096 20.216205 BFGS: 213 16:04:20 -1601.816633 19.931360 BFGS: 214 16:04:20 -1603.848734 19.937222 BFGS: 215 16:04:20 -1605.893452 20.181341 BFGS: 216 16:04:20 -1608.091012 20.060129 BFGS: 217 16:04:21 -1610.476891 19.752208 BFGS: 218 16:04:21 -1613.075711 19.663955 BFGS: 219 16:04:21 -1615.917249 19.160398 BFGS: 220 16:04:21 -1619.000565 19.188424 BFGS: 221 16:04:21 -1622.341173 18.144972 BFGS: 222 16:04:22 -1624.656849 17.471295 BFGS: 223 16:04:22 -1628.152947 17.446656 BFGS: 224 16:04:22 -1631.397099 17.366553 BFGS: 225 16:04:22 -1635.697170 17.416733 BFGS: 226 16:04:22 -1639.388854 17.275248 BFGS: 227 16:04:23 -1642.839759 17.022755 BFGS: 228 16:04:23 -1647.863750 16.958899 BFGS: 229 16:04:23 -1650.887511 16.686005 BFGS: 230 16:04:23 -1653.710360 16.568782 BFGS: 231 16:04:23 -1656.260168 16.530113 BFGS: 232 16:04:24 -1658.828248 16.518978 BFGS: 233 16:04:24 -1661.265525 16.499556 BFGS: 234 16:04:24 -1663.784354 17.180879 BFGS: 235 16:04:24 -1666.237737 17.527609 BFGS: 236 16:04:24 -1668.743291 18.247784 BFGS: 237 16:04:25 -1671.276780 18.448486 BFGS: 238 16:04:25 -1673.866972 19.285601 BFGS: 239 16:04:25 -1676.565142 19.316848 BFGS: 240 16:04:26 -1679.369296 20.173661 BFGS: 241 16:04:26 -1682.398709 20.168951 BFGS: 242 16:04:26 -1685.751258 20.919620 BFGS: 243 16:04:27 -1689.775085 20.744596 BFGS: 244 16:04:27 -1694.552681 21.543381 BFGS: 245 16:04:27 -1699.013980 21.811080 BFGS: 246 16:04:27 -1703.310837 22.618652 BFGS: 247 16:04:28 -1707.490675 23.335142 BFGS: 248 16:04:28 -1711.424234 24.248566 BFGS: 249 16:04:28 -1715.258176 25.161012 BFGS: 250 16:04:28 -1718.861959 25.907326 BFGS: 251 16:04:29 -1722.239863 26.935096 BFGS: 252 16:04:29 -1725.457751 27.579367 BFGS: 253 16:04:29 -1728.452493 28.518301 BFGS: 254 16:04:30 -1731.354458 29.225590 BFGS: 255 16:04:30 -1734.114951 29.604574 BFGS: 256 16:04:30 -1736.771706 30.235154 BFGS: 257 16:04:30 -1739.275724 29.849798 BFGS: 258 16:04:31 -1741.740902 30.243209 BFGS: 259 16:04:31 -1744.170416 29.706904 BFGS: 260 16:04:31 -1746.512410 29.639955 BFGS: 261 16:04:31 -1748.893003 29.938719 BFGS: 262 16:04:31 -1751.202505 30.701156 BFGS: 263 16:04:32 -1753.522808 31.272001 BFGS: 264 16:04:32 -1755.819120 32.006205 BFGS: 265 16:04:32 -1758.136874 32.498875 BFGS: 266 16:04:32 -1760.437329 33.054348 BFGS: 267 16:04:32 -1762.764842 33.546225 BFGS: 268 16:04:32 -1765.090421 33.993655 BFGS: 269 16:04:32 -1767.426285 34.397661 BFGS: 270 16:04:32 -1769.758666 34.712489 BFGS: 271 16:04:33 -1771.911990 35.285082 BFGS: 272 16:04:33 -1774.015082 35.012348 BFGS: 273 16:04:33 -1776.069124 35.775977 BFGS: 274 16:04:33 -1778.215402 35.717424 BFGS: 275 16:04:33 -1780.448255 36.048244 BFGS: 276 16:04:33 -1782.735227 36.014820 BFGS: 277 16:04:34 -1785.088745 35.939384 BFGS: 278 16:04:34 -1787.484224 35.711339 BFGS: 279 16:04:34 -1789.906254 35.451190 BFGS: 280 16:04:34 -1792.367225 35.054123 BFGS: 281 16:04:34 -1794.820572 34.670866 BFGS: 282 16:04:35 -1797.233714 34.183811 BFGS: 283 16:04:35 -1799.617461 33.762824 BFGS: 284 16:04:35 -1801.948534 33.227499 BFGS: 285 16:04:35 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21.220871 BFGS: 927 16:06:03 -2563.149281 21.209691 BFGS: 928 16:06:03 -2563.602308 21.200160 BFGS: 929 16:06:03 -2564.055587 21.185729 BFGS: 930 16:06:03 -2564.510311 21.171542 BFGS: 931 16:06:03 -2564.967569 21.156429 BFGS: 932 16:06:03 -2565.424599 21.137509 BFGS: 933 16:06:03 -2565.888149 21.123080 BFGS: 934 16:06:03 -2566.347916 21.101555 BFGS: 935 16:06:04 -2566.817676 21.086236 BFGS: 936 16:06:04 -2567.282036 21.062083 BFGS: 937 16:06:04 -2567.757173 21.046060 BFGS: 938 16:06:04 -2568.226969 21.021603 BFGS: 939 16:06:04 -2568.707016 21.004095 BFGS: 940 16:06:04 -2569.183521 20.979220 BFGS: 941 16:06:05 -2569.667922 20.959836 BFGS: 942 16:06:05 -2570.150196 20.933483 BFGS: 943 16:06:05 -2570.638915 20.909322 BFGS: 944 16:06:05 -2571.126633 20.882001 BFGS: 945 16:06:05 -2571.619528 20.854632 BFGS: 946 16:06:05 -2572.112433 20.824248 BFGS: 947 16:06:05 -2572.610032 20.792254 BFGS: 948 16:06:05 -2573.107699 20.755833 BFGS: 949 16:06:05 -2573.609690 20.716060 BFGS: 950 16:06:05 -2574.112606 20.670780 BFGS: 951 16:06:05 -2574.619092 20.620047 BFGS: 952 16:06:06 -2575.127475 20.562851 BFGS: 953 16:06:06 -2575.639880 20.498486 BFGS: 954 16:06:06 -2576.155486 20.425425 BFGS: 955 16:06:06 -2576.675741 20.343792 BFGS: 956 16:06:06 -2577.200212 20.251137 BFGS: 957 16:06:06 -2577.730634 20.148151 BFGS: 958 16:06:06 -2578.267858 20.031228 BFGS: 959 16:06:06 -2578.813011 19.903040 BFGS: 960 16:06:06 -2579.366931 19.756525 BFGS: 961 16:06:07 -2579.931511 19.599595 BFGS: 962 16:06:07 -2580.509780 19.416492 BFGS: 963 16:06:07 -2581.103190 19.226147 BFGS: 964 16:06:07 -2581.716216 18.997254 BFGS: 965 16:06:07 -2582.349222 18.767596 BFGS: 966 16:06:07 -2583.011835 18.479729 BFGS: 967 16:06:07 -2583.699926 18.200273 BFGS: 968 16:06:07 -2584.435220 17.839975 BFGS: 969 16:06:07 -2585.206740 17.477254 BFGS: 970 16:06:07 -2586.059736 17.034088 BFGS: 971 16:06:07 -2586.955088 16.542298 BFGS: 972 16:06:07 -2587.810144 16.094570 BFGS: 973 16:06:08 -2588.687130 15.599618 BFGS: 974 16:06:08 -2589.570206 15.221714 BFGS: 975 16:06:08 -2590.406113 15.269689 BFGS: 976 16:06:08 -2591.186922 15.752114 BFGS: 977 16:06:08 -2591.938539 16.149286 BFGS: 978 16:06:08 -2592.609662 16.439808 BFGS: 979 16:06:08 -2593.224603 16.695484 BFGS: 980 16:06:08 -2593.821423 16.866128 BFGS: 981 16:06:08 -2594.388066 17.035305 BFGS: 982 16:06:08 -2594.952789 17.147167 BFGS: 983 16:06:08 -2595.500665 17.255169 BFGS: 984 16:06:08 -2596.050561 17.330062 BFGS: 985 16:06:09 -2596.591990 17.392850 BFGS: 986 16:06:09 -2597.134730 17.438425 BFGS: 987 16:06:09 -2597.675296 17.463028 BFGS: 988 16:06:09 -2598.215867 17.483931 BFGS: 989 16:06:09 -2598.757368 17.481415 BFGS: 990 16:06:09 -2599.298100 17.478804 BFGS: 991 16:06:09 -2599.842404 17.455503 BFGS: 992 16:06:09 -2600.384257 17.428610 BFGS: 993 16:06:09 -2600.931379 17.379362 BFGS: 994 16:06:09 -2601.475319 17.331043 BFGS: 995 16:06:09 -2602.024627 17.259817 BFGS: 996 16:06:09 -2602.569922 17.189841 BFGS: 997 16:06:09 -2603.121378 17.098698 BFGS: 998 16:06:10 -2603.668537 17.007965 BFGS: 999 16:06:10 -2604.221050 16.896575 BFGS: 1000 16:06:10 -2604.769723 16.779255 BFGS: 1001 16:06:10 -2605.322726 16.650541 BFGS: 1002 16:06:10 -2605.871080 16.514838 BFGS: 1003 16:06:10 -2606.423758 16.364330 BFGS: 1004 16:06:10 -2606.971484 16.207464 BFGS: 1005 16:06:10 -2607.522867 16.035991 BFGS: 1006 16:06:10 -2608.069972 15.857648 BFGS: 1007 16:06:11 -2608.619420 15.665224 BFGS: 1008 16:06:11 -2609.164434 15.466056 BFGS: 1009 16:06:11 -2609.710397 15.253450 BFGS: 1010 16:06:11 -2610.253108 15.032321 BFGS: 1011 16:06:11 -2610.796109 14.796249 BFGS: 1012 16:06:11 -2611.335050 14.554842 BFGS: 1013 16:06:11 -2611.873700 14.297831 BFGS: 1014 16:06:11 -2612.407933 14.036298 BFGS: 1015 16:06:11 -2612.941048 13.757564 BFGS: 1016 16:06:11 -2613.469873 13.476094 BFGS: 1017 16:06:11 -2613.997057 13.175315 BFGS: 1018 16:06:11 -2614.518964 12.874384 BFGS: 1019 16:06:12 -2615.038931 12.552951 BFGS: 1020 16:06:12 -2615.553114 12.233366 BFGS: 1021 16:06:12 -2616.065174 11.890576 BFGS: 1022 16:06:12 -2616.571072 11.554598 BFGS: 1023 16:06:12 -2617.075040 11.187878 BFGS: 1024 16:06:12 -2617.571981 10.836677 BFGS: 1025 16:06:12 -2618.067222 10.445966 BFGS: 1026 16:06:12 -2618.555174 10.084637 BFGS: 1027 16:06:12 -2619.041298 9.669057 BFGS: 1028 16:06:12 -2619.520418 9.304499 BFGS: 1029 16:06:12 -2619.998238 9.533363 BFGS: 1030 16:06:12 -2620.469453 9.760076 BFGS: 1031 16:06:13 -2620.938816 9.991850 BFGS: 1032 16:06:13 -2621.402882 10.231930 BFGS: 1033 16:06:13 -2621.864797 10.463706 BFGS: 1034 16:06:13 -2622.324110 10.720903 BFGS: 1035 16:06:13 -2622.779604 10.956474 BFGS: 1036 16:06:13 -2623.236314 11.233010 BFGS: 1037 16:06:13 -2623.689155 11.478926 BFGS: 1038 16:06:13 -2624.146908 11.775899 BFGS: 1039 16:06:13 -2624.600245 12.038089 BFGS: 1040 16:06:13 -2625.063812 12.360045 BFGS: 1041 16:06:13 -2625.524226 12.640328 BFGS: 1042 16:06:14 -2626.000371 12.993052 BFGS: 1043 16:06:14 -2626.475383 13.300633 BFGS: 1044 16:06:14 -2626.972969 13.693765 BFGS: 1045 16:06:14 -2627.473581 14.039737 BFGS: 1046 16:06:14 -2628.004873 14.480816 BFGS: 1047 16:06:14 -2628.549059 14.886938 BFGS: 1048 16:06:14 -2629.132975 15.382577 BFGS: 1049 16:06:14 -2629.753501 15.884737 BFGS: 1050 16:06:14 -2630.428088 16.465021 BFGS: 1051 16:06:14 -2631.191363 17.125628 BFGS: 1052 16:06:14 -2631.955345 17.796802 BFGS: 1053 16:06:15 -2632.693357 18.408395 BFGS: 1054 16:06:15 -2633.418029 18.957623 BFGS: 1055 16:06:15 -2634.153196 19.382369 BFGS: 1056 16:06:15 -2634.907022 19.759262 BFGS: 1057 16:06:15 -2635.685807 19.955917 BFGS: 1058 16:06:15 -2636.499189 20.118109 BFGS: 1059 16:06:15 -2637.329478 20.079921 BFGS: 1060 16:06:15 -2638.100953 19.996868 BFGS: 1061 16:06:15 -2638.754985 19.811372 BFGS: 1062 16:06:15 -2639.393306 19.579987 BFGS: 1063 16:06:15 -2639.982183 19.316246 BFGS: 1064 16:06:16 -2640.566237 18.997796 BFGS: 1065 16:06:16 -2641.126249 18.687515 BFGS: 1066 16:06:16 -2641.684750 18.309488 BFGS: 1067 16:06:16 -2642.231280 17.966246 BFGS: 1068 16:06:16 -2642.777639 17.539764 BFGS: 1069 16:06:16 -2643.318114 17.160073 BFGS: 1070 16:06:16 -2643.861144 16.682225 BFGS: 1071 16:06:16 -2644.401772 16.263730 BFGS: 1072 16:06:16 -2644.948144 15.731257 BFGS: 1073 16:06:16 -2645.494086 15.263542 BFGS: 1074 16:06:16 -2646.049971 14.664947 BFGS: 1075 16:06:17 -2646.609531 14.129071 BFGS: 1076 16:06:17 -2647.183928 13.438215 BFGS: 1077 16:06:17 -2647.756979 12.815171 BFGS: 1078 16:06:17 -2648.301554 12.073217 BFGS: 1079 16:06:17 -2648.819563 11.437899 BFGS: 1080 16:06:17 -2649.315869 10.694508 BFGS: 1081 16:06:17 -2649.795773 10.060279 BFGS: 1082 16:06:17 -2650.265207 9.366243 BFGS: 1083 16:06:17 -2650.732237 9.439084 BFGS: 1084 16:06:17 -2651.203464 9.709978 BFGS: 1085 16:06:17 -2651.688237 9.705763 BFGS: 1086 16:06:18 -2652.191067 9.936836 BFGS: 1087 16:06:18 -2652.606639 9.834932 BFGS: 1088 16:06:18 -2652.960251 9.912884 BFGS: 1089 16:06:18 -2653.281968 9.777858 BFGS: 1090 16:06:18 -2653.588411 9.769814 BFGS: 1091 16:06:18 -2653.883289 9.614491 BFGS: 1092 16:06:18 -2654.172713 9.559911 BFGS: 1093 16:06:18 -2654.455642 9.382396 BFGS: 1094 16:06:18 -2654.735741 9.298246 BFGS: 1095 16:06:19 -2655.011449 9.096804 BFGS: 1096 16:06:19 -2655.284769 8.989286 BFGS: 1097 16:06:19 -2655.555162 8.768546 BFGS: 1098 16:06:19 -2655.823369 8.640689 BFGS: 1099 16:06:19 -2656.089769 8.399504 BFGS: 1100 16:06:19 -2656.354274 8.251905 BFGS: 1101 16:06:19 -2656.619111 8.259898 BFGS: 1102 16:06:19 -2656.882256 8.386619 BFGS: 1103 16:06:19 -2657.148594 8.525832 BFGS: 1104 16:06:19 -2657.413908 8.652132 BFGS: 1105 16:06:19 -2657.686411 8.790906 BFGS: 1106 16:06:20 -2657.958244 8.917287 BFGS: 1107 16:06:20 -2658.243190 9.055948 BFGS: 1108 16:06:20 -2658.528396 9.180841 BFGS: 1109 16:06:20 -2658.834141 9.311796 BFGS: 1110 16:06:20 -2659.141288 9.436189 BFGS: 1111 16:06:20 -2659.478168 9.552247 BFGS: 1112 16:06:20 -2659.819247 9.670517 BFGS: 1113 16:06:20 -2660.200852 9.766533 BFGS: 1114 16:06:20 -2660.592135 9.867142 BFGS: 1115 16:06:20 -2661.031742 9.928621 BFGS: 1116 16:06:20 -2661.487274 9.994927 BFGS: 1117 16:06:20 -2661.954457 10.011975 BFGS: 1118 16:06:21 -2662.428451 10.253704 BFGS: 1119 16:06:21 -2662.890874 10.737225 BFGS: 1120 16:06:21 -2663.362386 11.245411 BFGS: 1121 16:06:21 -2663.837778 11.719374 BFGS: 1122 16:06:21 -2664.324968 12.198002 BFGS: 1123 16:06:21 -2664.826579 12.667775 BFGS: 1124 16:06:21 -2665.349328 13.091851 BFGS: 1125 16:06:21 -2665.902778 13.600777 BFGS: 1126 16:06:21 -2666.488790 13.895794 BFGS: 1127 16:06:21 -2667.141231 14.405023 BFGS: 1128 16:06:21 -2667.853510 14.615048 BFGS: 1129 16:06:22 -2668.484110 14.897971 BFGS: 1130 16:06:22 -2669.076404 14.962610 BFGS: 1131 16:06:22 -2669.636206 15.072413 BFGS: 1132 16:06:22 -2670.204795 15.044752 BFGS: 1133 16:06:22 -2670.765048 15.080234 BFGS: 1134 16:06:22 -2671.339168 15.006816 BFGS: 1135 16:06:22 -2671.916130 14.993141 BFGS: 1136 16:06:22 -2672.503130 14.917850 BFGS: 1137 16:06:22 -2673.100968 14.855227 BFGS: 1138 16:06:22 -2673.711022 14.785050 BFGS: 1139 16:06:22 -2674.333427 14.699668 BFGS: 1140 16:06:22 -2674.963194 14.628668 BFGS: 1141 16:06:23 -2675.557796 14.538447 BFGS: 1142 16:06:23 -2676.142583 14.476490 BFGS: 1143 16:06:23 -2676.712001 14.394665 BFGS: 1144 16:06:23 -2677.266561 14.345271 BFGS: 1145 16:06:23 -2677.816987 14.268090 BFGS: 1146 16:06:23 -2678.351254 14.227628 BFGS: 1147 16:06:23 -2678.887383 14.158157 BFGS: 1148 16:06:23 -2679.408080 14.125525 BFGS: 1149 16:06:23 -2679.933832 14.065161 BFGS: 1150 16:06:23 -2680.446699 14.039739 BFGS: 1151 16:06:23 -2680.965988 14.121607 BFGS: 1152 16:06:23 -2681.476502 14.225441 BFGS: 1153 16:06:24 -2681.991949 14.333694 BFGS: 1154 16:06:24 -2682.503600 14.436156 BFGS: 1155 16:06:24 -2683.020009 14.539132 BFGS: 1156 16:06:24 -2683.534873 14.638450 BFGS: 1157 16:06:24 -2684.054194 14.736310 BFGS: 1158 16:06:24 -2684.573812 14.830772 BFGS: 1159 16:06:24 -2685.099312 14.919012 BFGS: 1160 16:06:24 -2685.624395 15.007045 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8.062715 BFGS: 1231 16:06:31 -2736.620506 7.514667 BFGS: 1232 16:06:31 -2737.260466 7.804508 BFGS: 1233 16:06:31 -2737.835671 8.790201 BFGS: 1234 16:06:31 -2738.329110 9.449628 BFGS: 1235 16:06:31 -2738.767087 9.815831 BFGS: 1236 16:06:31 -2739.165933 9.989351 BFGS: 1237 16:06:31 -2739.539023 10.045571 BFGS: 1238 16:06:31 -2739.890867 10.018667 BFGS: 1239 16:06:31 -2740.226203 9.935639 BFGS: 1240 16:06:31 -2740.545864 9.811624 BFGS: 1241 16:06:31 -2740.852853 9.657145 BFGS: 1242 16:06:31 -2741.146873 9.480157 BFGS: 1243 16:06:32 -2741.430285 9.286330 BFGS: 1244 16:06:32 -2741.702175 9.079217 BFGS: 1245 16:06:32 -2741.964998 8.863153 BFGS: 1246 16:06:32 -2742.217479 8.639400 BFGS: 1247 16:06:32 -2742.462213 8.407426 BFGS: 1248 16:06:32 -2742.697573 8.174347 BFGS: 1249 16:06:32 -2742.926233 7.932789 BFGS: 1250 16:06:32 -2743.146179 7.757201 BFGS: 1251 16:06:32 -2743.360591 7.764289 BFGS: 1252 16:06:32 -2743.566756 7.772656 BFGS: 1253 16:06:32 -2743.768466 7.786729 BFGS: 1254 16:06:33 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BFGS: 1561 16:07:00 -2782.830095 0.211916 BFGS: 1562 16:07:00 -2782.830181 0.225816 BFGS: 1563 16:07:00 -2782.830256 0.236721 BFGS: 1564 16:07:00 -2782.830329 0.243375 BFGS: 1565 16:07:00 -2782.830430 0.246928 BFGS: 1566 16:07:00 -2782.830578 0.255529 BFGS: 1567 16:07:00 -2782.830756 0.263617 BFGS: 1568 16:07:00 -2782.830923 0.260044 BFGS: 1569 16:07:00 -2782.831063 0.252649 BFGS: 1570 16:07:01 -2782.831182 0.248102 BFGS: 1571 16:07:01 -2782.831272 0.253974 BFGS: 1572 16:07:01 -2782.831326 0.263466 BFGS: 1573 16:07:01 -2782.831363 0.273779 BFGS: 1574 16:07:01 -2782.831406 0.280485 BFGS: 1575 16:07:01 -2782.831470 0.285126 BFGS: 1576 16:07:01 -2782.831565 0.279763 BFGS: 1577 16:07:01 -2782.831692 0.267294 BFGS: 1578 16:07:01 -2782.831827 0.245075 BFGS: 1579 16:07:01 -2782.832001 0.231415 BFGS: 1580 16:07:01 -2782.832122 0.217312 BFGS: 1581 16:07:02 -2782.832211 0.210786 BFGS: 1582 16:07:02 -2782.832273 0.220078 BFGS: 1583 16:07:02 -2782.832340 0.235988 BFGS: 1584 16:07:02 -2782.832426 0.243727 BFGS: 1585 16:07:02 -2782.832534 0.247077 BFGS: 1586 16:07:02 -2782.832653 0.233462 BFGS: 1587 16:07:02 -2782.832788 0.215788 BFGS: 1588 16:07:02 -2782.832964 0.202936 BFGS: 1589 16:07:02 -2782.833222 0.200455 BFGS: 1590 16:07:02 -2782.833581 0.193606 BFGS: 1591 16:07:02 -2782.833995 0.199906 BFGS: 1592 16:07:02 -2782.834361 0.214101 BFGS: 1593 16:07:03 -2782.834623 0.230184 BFGS: 1594 16:07:03 -2782.834811 0.225248 BFGS: 1595 16:07:03 -2782.834970 0.199593 BFGS: 1596 16:07:03 -2782.835114 0.164627 BFGS: 1597 16:07:03 -2782.835240 0.129811 BFGS: 1598 16:07:03 -2782.835359 0.120241 BFGS: 1599 16:07:03 -2782.835458 0.117428 BFGS: 1600 16:07:03 -2782.835540 0.119371 BFGS: 1601 16:07:03 -2782.835601 0.119787 BFGS: 1602 16:07:03 -2782.835650 0.120126 BFGS: 1603 16:07:03 -2782.835702 0.120022 BFGS: 1604 16:07:04 -2782.835771 0.121248 BFGS: 1605 16:07:04 -2782.835861 0.121385 BFGS: 1606 16:07:04 -2782.835954 0.118402 BFGS: 1607 16:07:04 -2782.836031 0.111440 BFGS: 1608 16:07:04 -2782.836089 0.103789 BFGS: 1609 16:07:04 -2782.836136 0.099514 BFGS: 1610 16:07:04 -2782.836175 0.103636 BFGS: 1611 16:07:04 -2782.836203 0.107897 BFGS: 1612 16:07:04 -2782.836224 0.109766 BFGS: 1613 16:07:04 -2782.836246 0.109731 BFGS: 1614 16:07:04 -2782.836274 0.106237 BFGS: 1615 16:07:04 -2782.836312 0.099836 BFGS: 1616 16:07:05 -2782.836361 0.089509 BFGS: 1617 16:07:05 -2782.836423 0.080821 BFGS: 1618 16:07:05 -2782.836500 0.077095 BFGS: 1619 16:07:05 -2782.836579 0.074163 BFGS: 1620 16:07:05 -2782.836646 0.073652 BFGS: 1621 16:07:05 -2782.836692 0.072901 BFGS: 1622 16:07:05 -2782.836719 0.069554 BFGS: 1623 16:07:05 -2782.836735 0.071635 BFGS: 1624 16:07:05 -2782.836746 0.072620 BFGS: 1625 16:07:05 -2782.836758 0.072501 BFGS: 1626 16:07:06 -2782.836779 0.070189 BFGS: 1627 16:07:06 -2782.836821 0.065790 BFGS: 1628 16:07:06 -2782.836903 0.062037 BFGS: 1629 16:07:06 -2782.837048 0.057928 BFGS: 1630 16:07:06 -2782.837244 0.054751 BFGS: 1631 16:07:06 -2782.837417 0.038672 BFGS: 1632 16:07:06 -2782.837505 0.021040 BFGS: 1633 16:07:06 -2782.837534 0.013210 BFGS: 1634 16:07:06 -2782.837543 0.010243 BFGS: 1635 16:07:06 -2782.837546 0.007483 BFGS: 1636 16:07:06 -2782.837548 0.005400 BFGS: 1637 16:07:06 -2782.837549 0.003626 BFGS: 1638 16:07:07 -2782.837550 0.002466 BFGS: 1639 16:07:07 -2782.837550 0.001931 BFGS: 1640 16:07:07 -2782.837550 0.001248 BFGS: 1641 16:07:07 -2782.837550 0.000867 BFGS: 1642 16:07:07 -2782.837551 0.000560 BFGS: 1643 16:07:07 -2782.837551 0.000307 BFGS: 1644 16:07:07 -2782.837551 0.000152 BFGS: 1645 16:07:07 -2782.837551 0.000081 BFGS: 1646 16:07:07 -2782.837551 0.000059 BFGS: 1647 16:07:07 -2782.837551 0.000041 BFGS: 1648 16:07:07 -2782.837551 0.000022 BFGS: 1649 16:07:08 -2782.837551 0.000007 BFGS: 1650 16:07:08 -2782.837551 0.000004 BFGS: 1651 16:07:08 -2782.837551 0.000001 BFGS: 1652 16:07:08 -2782.837551 0.000001 BFGS: 1653 16:07:08 -2782.837551 0.000000 BFGS: 1654 16:07:08 -2782.837551 0.000000 BFGS: 1655 16:07:08 -2782.837551 0.000000 BFGS: 1656 16:07:08 -2782.837551 0.000000 BFGS: 1657 16:07:08 -2782.837551 0.000000 BFGS: 1658 16:07:08 -2782.837551 0.000000 BFGS: 1659 16:07:08 -2782.837551 0.000000 BFGS: 1660 16:07:09 -2782.837551 0.000000 BFGS: 1661 16:07:09 -2782.837551 0.000000 BFGS: 1662 16:07:09 -2782.837551 0.000000 BFGS: 1663 16:07:09 -2782.837551 0.000000 BFGS: 1664 16:07:09 -2782.837551 0.000000 Minimization converged after 1664 steps. Maximum force component: 1.0716118996277588e-08 eV/Angstrom Maximum stress component: 2.467090669566824e-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 = [[6.22349947e-01 0.00000000e+00 6.28043003e-01] [1.22349947e-01 5.00000000e-01 6.28043003e-01] [7.14689655e-01 0.00000000e+00 1.67898708e-01] [2.14689655e-01 5.00000000e-01 1.67898708e-01] [4.08838454e-01 0.00000000e+00 9.11133705e-01] [9.08838454e-01 5.00000000e-01 9.11133705e-01] [2.98387152e-02 0.00000000e+00 5.43885477e-01] [5.29838715e-01 5.00000000e-01 5.43885477e-01] [8.13520097e-01 0.00000000e+00 2.76613038e-01] [3.13520097e-01 5.00000000e-01 2.76613038e-01] [5.02185619e-01 7.81420298e-33 1.65319813e-02] [2.18561896e-03 5.00000000e-01 1.65319813e-02] [6.16637774e-01 3.03885671e-33 7.14003759e-01] [1.16637774e-01 5.00000000e-01 7.14003759e-01] [4.89264547e-01 0.00000000e+00 1.67607995e-01] [9.89264547e-01 5.00000000e-01 1.67607995e-01] [6.07242293e-01 7.58209683e-01 9.22528822e-01] [6.07242293e-01 2.41790317e-01 9.22528822e-01] [1.07242293e-01 2.58209683e-01 9.22528822e-01] [1.07242293e-01 7.41790317e-01 9.22528822e-01] [2.21076332e-01 2.91240209e-01 3.16926742e-02] [2.21076332e-01 7.08759791e-01 3.16926742e-02] [7.21076332e-01 7.91240209e-01 3.16926742e-02] [7.21076332e-01 2.08759791e-01 3.16926742e-02] [5.97733028e-01 2.47305948e-01 2.51848254e-01] [5.97733028e-01 7.52694052e-01 2.51848254e-01] [9.77330283e-02 7.47305948e-01 2.51848254e-01] [9.77330283e-02 2.52694052e-01 2.51848254e-01] [6.15694491e-01 2.92688163e-01 8.35796031e-01] [6.15694491e-01 7.07311837e-01 8.35796031e-01] [1.15694491e-01 7.92688163e-01 8.35796031e-01] [1.15694491e-01 2.07311837e-01 8.35796031e-01] [6.60177793e-01 9.08606087e-01 7.48864063e-02] [6.60177793e-01 9.13939131e-02 7.48864063e-02] [1.60177793e-01 4.08606087e-01 7.48864063e-02] [1.60177793e-01 5.91393913e-01 7.48864063e-02] [9.55374923e-01 9.10739284e-01 2.80684017e-01] [9.55374923e-01 8.92607157e-02 2.80684017e-01] [4.55374923e-01 4.10739284e-01 2.80684017e-01] [4.55374923e-01 5.89260716e-01 2.80684017e-01] [9.68264534e-01 7.57876750e-01 7.27546173e-01] [9.68264534e-01 2.42123250e-01 7.27546173e-01] [4.68264534e-01 2.57876750e-01 7.27546173e-01] [4.68264534e-01 7.42123250e-01 7.27546173e-01] [9.80426215e-01 3.11434025e-01 1.49624243e-01] [9.80426215e-01 6.88565975e-01 1.49624243e-01] [4.80426215e-01 8.11434025e-01 1.49624243e-01] [4.80426215e-01 1.88565975e-01 1.49624243e-01] [2.45963084e-01 9.08927164e-01 8.41405594e-01] [2.45963084e-01 9.10728361e-02 8.41405594e-01] [7.45963084e-01 4.08927164e-01 8.41405594e-01] [7.45963084e-01 5.91072836e-01 8.41405594e-01] [6.47310210e-01 9.31506101e-02 2.17216841e-01] [6.47310210e-01 9.06849390e-01 2.17216841e-01] [1.47310210e-01 5.93150610e-01 2.17216841e-01] [1.47310210e-01 4.06849390e-01 2.17216841e-01] [6.92171395e-02 8.93141267e-02 7.55145070e-01] [6.92171395e-02 9.10685873e-01 7.55145070e-01] [5.69217140e-01 5.89314127e-01 7.55145070e-01] [5.69217140e-01 4.10685873e-01 7.55145070e-01] [5.48773353e-01 9.11156412e-01 1.08250664e-01] [5.48773353e-01 8.88435876e-02 1.08250664e-01] [4.87733526e-02 4.11156412e-01 1.08250664e-01] [4.87733526e-02 5.88843588e-01 1.08250664e-01] [2.02342885e-02 4.08977111e-01 5.32968282e-01] [2.02342885e-02 5.91022889e-01 5.32968282e-01] [5.20234288e-01 9.08977111e-01 5.32968282e-01] [5.20234288e-01 9.10228886e-02 5.32968282e-01] [5.83416878e-01 9.10757135e-01 9.69929820e-01] [5.83416878e-01 8.92428647e-02 9.69929820e-01] [8.34168781e-02 4.10757135e-01 9.69929820e-01] [8.34168781e-02 5.89242865e-01 9.69929820e-01] [2.46446493e-01 0.00000000e+00 3.65335968e-01] [7.46446493e-01 5.00000000e-01 3.65335968e-01] [9.08781580e-01 0.00000000e+00 8.10238440e-01] [4.08781580e-01 5.00000000e-01 8.10238440e-01] [8.18950314e-01 0.00000000e+00 5.86502088e-01] [3.18950314e-01 5.00000000e-01 5.86502088e-01] [9.38034564e-01 0.00000000e+00 1.38689374e-01] [4.38034564e-01 5.00000000e-01 1.38689374e-01] [5.29870229e-01 0.00000000e+00 8.19889850e-01] [2.98702287e-02 5.00000000e-01 8.19889850e-01] [6.39258396e-01 0.00000000e+00 3.49794663e-01] [1.39258396e-01 5.00000000e-01 3.49794663e-01] [3.34224774e-01 0.00000000e+00 5.82863817e-01] [8.34224774e-01 5.00000000e-01 5.82863817e-01] [2.46804271e-01 0.00000000e+00 1.02745621e-02] [7.46804271e-01 5.00000000e-01 1.02745621e-02] [7.76751871e-01 6.93084840e-01 1.89677107e-01] [7.76751871e-01 3.06915160e-01 1.89677107e-01] [2.76751871e-01 1.93084840e-01 1.89677107e-01] [2.76751871e-01 8.06915160e-01 1.89677107e-01] [1.67597846e-01 2.13901975e-01 6.72912784e-01] [1.67597846e-01 7.86098025e-01 6.72912784e-01] [6.67597846e-01 7.13901975e-01 6.72912784e-01] [6.67597846e-01 2.86098025e-01 6.72912784e-01] [9.96935234e-01 2.00241439e-01 4.23463180e-01] [9.96935234e-01 7.99758561e-01 4.23463180e-01] [4.96935234e-01 7.00241439e-01 4.23463180e-01] [4.96935234e-01 2.99758561e-01 4.23463180e-01] [4.08462790e-01 7.09556981e-01 9.70270804e-01] [4.08462790e-01 2.90443019e-01 9.70270804e-01] [9.08462790e-01 2.09556981e-01 9.70270804e-01] [9.08462790e-01 7.90443019e-01 9.70270804e-01]] cellpar = Cell([[8.369083112214883, 1.0796804867960234e-17, -0.6516874222265405], [-5.871026332122356e-18, 7.0982008712512625, -2.1506919757235517e-17], [-7.4621520918032385, -4.438354773322098e-17, 12.601402462811704]]) forces = [[ 3.64354359e-09 1.01563968e-27 9.90651139e-10] [ 3.64354359e-09 1.01563968e-27 9.90651139e-10] [ 5.43165330e-09 2.59608481e-26 -6.97788887e-09] [ 5.43165330e-09 2.59608481e-26 -6.97788887e-09] [-2.67146383e-09 6.55310907e-28 -1.21052266e-09] [-2.67146383e-09 6.55310907e-28 -1.21052266e-09] [-4.66414534e-10 2.66362271e-27 -1.09297030e-09] [-4.66414534e-10 2.66362271e-27 -1.09297030e-09] [-8.32117969e-10 -1.28993911e-26 4.15468180e-09] [-8.32117969e-10 -1.28993911e-26 4.15468180e-09] [ 4.37704480e-09 1.49099564e-26 -3.54443755e-09] [ 4.37704480e-09 1.49099564e-26 -3.54443755e-09] [-2.37923087e-09 6.11040975e-27 -2.98949515e-09] [-2.37923087e-09 6.11040975e-27 -2.98949515e-09] [ 1.92457123e-09 9.52019390e-27 -2.58366858e-09] [ 1.92457123e-09 9.52019390e-27 -2.58366858e-09] [ 1.30884645e-09 1.26283737e-09 4.30500379e-10] [ 1.30884645e-09 -1.26283737e-09 4.30500379e-10] [ 1.30884645e-09 1.26283737e-09 4.30500379e-10] [ 1.30884645e-09 -1.26283737e-09 4.30500379e-10] [-2.39915762e-09 -2.44747209e-09 7.96174342e-10] [-2.39915762e-09 2.44747209e-09 7.96174342e-10] [-2.39915762e-09 -2.44747209e-09 7.96174342e-10] [-2.39915762e-09 2.44747209e-09 7.96174342e-10] [-2.13537232e-09 -3.16837499e-10 1.78521764e-09] [-2.13537232e-09 3.16837499e-10 1.78521764e-09] [-2.13537232e-09 -3.16837499e-10 1.78521764e-09] [-2.13537232e-09 3.16837499e-10 1.78521764e-09] [ 1.52845260e-09 2.91409859e-09 -9.78819542e-10] [ 1.52845260e-09 -2.91409859e-09 -9.78819542e-10] [ 1.52845260e-09 2.91409859e-09 -9.78819542e-10] [ 1.52845260e-09 -2.91409859e-09 -9.78819542e-10] [ 2.44650991e-10 -1.83398668e-09 3.24066258e-10] [ 2.44650991e-10 1.83398668e-09 3.24066258e-10] [ 2.44650991e-10 -1.83398668e-09 3.24066258e-10] [ 2.44650991e-10 1.83398668e-09 3.24066258e-10] [-3.02151891e-09 -9.51510361e-10 -6.12447526e-09] [-3.02151891e-09 9.51510361e-10 -6.12447526e-09] [-3.02151891e-09 -9.51510361e-10 -6.12447526e-09] [-3.02151891e-09 9.51510361e-10 -6.12447526e-09] [-5.05606015e-09 -1.02794016e-08 -2.52554468e-09] [-5.05606015e-09 1.02794016e-08 -2.52554468e-09] [-5.05606015e-09 -1.02794016e-08 -2.52554468e-09] [-5.05606015e-09 1.02794016e-08 -2.52554468e-09] [ 4.24599533e-09 -1.27606177e-09 -2.19279193e-09] [ 4.24599533e-09 1.27606177e-09 -2.19279193e-09] [ 4.24599533e-09 -1.27606177e-09 -2.19279193e-09] [ 4.24599533e-09 1.27606177e-09 -2.19279193e-09] [ 1.16201485e-09 -6.10564380e-09 3.46583123e-09] [ 1.16201485e-09 6.10564380e-09 3.46583123e-09] [ 1.16201485e-09 -6.10564380e-09 3.46583123e-09] [ 1.16201485e-09 6.10564380e-09 3.46583123e-09] [ 4.56970538e-09 -7.78339031e-09 1.13521499e-09] [ 4.56970538e-09 7.78339031e-09 1.13521499e-09] [ 4.56970538e-09 -7.78339031e-09 1.13521499e-09] [ 4.56970538e-09 7.78339031e-09 1.13521499e-09] [ 2.13396782e-09 -5.55009950e-09 2.25536877e-09] [ 2.13396782e-09 5.55009950e-09 2.25536877e-09] [ 2.13396782e-09 -5.55009950e-09 2.25536877e-09] [ 2.13396782e-09 5.55009950e-09 2.25536877e-09] [ 9.00137354e-10 -7.74014512e-09 -3.75272671e-09] [ 9.00137354e-10 7.74014512e-09 -3.75272671e-09] [ 9.00137354e-10 -7.74014512e-09 -3.75272671e-09] [ 9.00137354e-10 7.74014512e-09 -3.75272671e-09] [ 2.95069406e-10 2.57656271e-09 -3.48872806e-09] [ 2.95069406e-10 -2.57656271e-09 -3.48872806e-09] [ 2.95069406e-10 2.57656271e-09 -3.48872806e-09] [ 2.95069406e-10 -2.57656271e-09 -3.48872806e-09] [-1.62162391e-09 -1.77101724e-10 -2.02840215e-10] [-1.62162391e-09 1.77101724e-10 -2.02840215e-10] [-1.62162391e-09 -1.77101724e-10 -2.02840215e-10] [-1.62162391e-09 1.77101724e-10 -2.02840215e-10] [-1.23482105e-09 8.28471609e-27 -3.31997965e-09] [-1.23482105e-09 8.28471609e-27 -3.31997965e-09] [-3.35032427e-09 -8.44438207e-27 1.68650918e-09] [-3.35032427e-09 -8.44438207e-27 1.68650918e-09] [ 9.14876392e-10 -3.00113432e-26 1.07161190e-08] [ 9.14876392e-10 -3.00113432e-26 1.07161190e-08] [ 1.57881682e-09 -2.41730995e-26 8.94153732e-09] [ 1.57881682e-09 -2.41730995e-26 8.94153732e-09] [-1.53767035e-09 -1.31219001e-26 3.97178273e-09] [-1.53767035e-09 -1.31219001e-26 3.97178273e-09] [-2.62095594e-09 7.14878532e-27 -3.43763504e-09] [-2.62095594e-09 7.14878532e-27 -3.43763504e-09] [ 2.24300941e-09 -3.47673404e-27 2.02849048e-09] [ 2.24300941e-09 -3.47673404e-27 2.02849048e-09] [-1.18378693e-09 -1.25381531e-26 3.90023245e-09] [-1.18378693e-09 -1.25381531e-26 3.90023245e-09] [-1.78815139e-09 6.63541125e-09 2.32492338e-09] [-1.78815139e-09 -6.63541125e-09 2.32492338e-09] [-1.78815139e-09 6.63541125e-09 2.32492338e-09] [-1.78815139e-09 -6.63541125e-09 2.32492338e-09] [ 2.74250594e-10 8.32260289e-10 -2.50427644e-10] [ 2.74250594e-10 -8.32260289e-10 -2.50427644e-10] [ 2.74250594e-10 8.32260289e-10 -2.50427644e-10] [ 2.74250594e-10 -8.32260289e-10 -2.50427644e-10] [-9.65039591e-11 2.64028861e-09 4.13021970e-09] [-9.65039591e-11 -2.64028861e-09 4.13021970e-09] [-9.65039591e-11 2.64028861e-09 4.13021970e-09] [-9.65039591e-11 -2.64028861e-09 4.13021970e-09] [-2.46307108e-09 5.68185785e-09 -2.74786131e-09] [-2.46307108e-09 -5.68185785e-09 -2.74786131e-09] [-2.46307108e-09 5.68185785e-09 -2.74786131e-09] [-2.46307108e-09 -5.68185785e-09 -2.74786131e-09]] stress = [ 9.40084612e-11 2.46709067e-10 1.72823663e-10 -1.63694504e-28 -6.67636017e-11 -7.97936482e-30] energy per atom = -26.75805337047352 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0