element(s): ['O', 'Ti'] AFLOW prototype label: A7B4_aP110_2_35i_20i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', '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', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38', 'x39', 'y39', 'z39', 'x40', 'y40', 'z40', 'x41', 'y41', 'z41', 'x42', 'y42', 'z42', 'x43', 'y43', 'z43', 'x44', 'y44', 'z44', 'x45', 'y45', 'z45', 'x46', 'y46', 'z46', 'x47', 'y47', 'z47', 'x48', 'y48', 'z48', 'x49', 'y49', 'z49', 'x50', 'y50', 'z50', 'x51', 'y51', 'z51', 'x52', 'y52', 'z52', 'x53', 'y53', 'z53', 'x54', 'y54', 'z54', 'x55', 'y55', 'z55'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1046', '1.6197534', '2.1737325', '92.0556', '92.6153', '91.9852', '0.30621647', '0.12186687', '0.82261157', '0.40620144', '0.87087542', '0.033952867', '0.87719853', '0.31768695', '0.21897047', '0.13087428', '0.10496402', '0.26083053', '0.52874362', '0.70520604', '0.75070809', '0.35696638', '0.28459949', '0.68427694', '0.62416213', '0.095166784', '0.71494406', '0.56655363', '0.87485851', '0.61005428', '0.81837916', '0.66633617', '0.63199633', '0.16054242', '0.88453107', '0.88548547', '0.53912063', '0.91557235', '0.85878046', '0.93863436', '0.50178375', '0.34834838', '0.73595034', '0.095795107', '0.27718674', '0.011925498', '0.89349026', '0.31206667', '0.93657728', '0.67182424', '0.20585044', '0.21680526', '0.46899291', '0.23394904', '0.67789341', '0.91893134', '0.41914762', '0.93219351', '0.70382424', '0.46263812', '0.20960132', '0.30055117', '0.11200011', '0.14434906', '0.069439193', '0.0057786538', '0.32327242', '0.31098682', '0.94472828', '0.42663958', '0.69483633', '0.9122609', '0.36858661', '0.46960406', '0.80886652', '0.60734617', '0.27031673', '0.83437029', '0.081526883', '0.72265384', '0.018483218', '0.33344551', '0.50410356', '0.061619695', '0.72616995', '0.10623082', '0.55158364', '0.81848114', '0.48788821', '0.51309356', '0.7614824', '0.27134826', '0.40744077', '0.017330794', '0.067541295', '0.43221139', '0.50409267', '0.51707947', '0.62184517', '0.73420406', '0.31687658', '0.65816181', '0.14154373', '0.90679', '0.14252019', '0.94530296', '0.49136538', '0.076773539', '0.53970205', '0.69883322', '0.4792112', '0.12300101', '0.39607043', '0.0072566398', '0.35643775', '0.17794714', '0.038533617', '0.32778864', '0.2932672', '0.80615724', '0.43392031', '0.92677407', '0.15931816', '0.5225431', '0.19485624', '0.60644469', '0.23043244', '0.024323855', '0.35785309', '0.28026726', '0.90873085', '0.59076079', '0.042720641', '0.12368065', '0.56153898', '0.081350555', '0.0049243854', '0.79214919', '0.15830406', '0.77346106', '0.23939128', '0.15533811', '0.27545771', '0.23925873', '0.081435894', '0.50897202', '0.79008948', '0.038067034', '0.62687179', '0.55891751', '0.28007267', '0.40562515', '0.59068799', '0.23825073', '0.52536434', '0.3607419', '0.47365042', '0.30546722', '0.39077427', '0.43135035', '0.4246957', '0.15876573', '0.32315375', '0.79606498', '0.80669568', '0.35934946', '0.6774603', '0.038968652', '0.12275771', '0.89137546', '0.0076124864'] 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.30621647 0.12186687 0.82261157] [0.40620144 0.87087542 0.03395287] [0.87719853 0.31768695 0.21897047] [0.13087428 0.10496402 0.26083053] [0.52874362 0.70520604 0.75070809] [0.35696638 0.28459949 0.68427694] [0.62416213 0.09516678 0.71494406] [0.56655363 0.87485851 0.61005428] [0.81837916 0.66633617 0.63199633] [0.16054242 0.88453107 0.88548547] [0.53912063 0.91557235 0.85878046] [0.93863436 0.50178375 0.34834838] [0.73595034 0.09579511 0.27718674] [0.0119255 0.89349026 0.31206667] [0.93657728 0.67182424 0.20585044] [0.21680526 0.46899291 0.23394904] [0.67789341 0.91893134 0.41914762] [0.93219351 0.70382424 0.46263812] [0.20960132 0.30055117 0.11200011] [0.14434906 0.06943919 0.00577865] [0.32327242 0.31098682 0.94472828] [0.42663958 0.69483633 0.9122609 ] [0.36858661 0.46960406 0.80886652] [0.60734617 0.27031673 0.83437029] [0.08152688 0.72265384 0.01848322] [0.33344551 0.50410356 0.0616197 ] [0.72616995 0.10623082 0.55158364] [0.81848114 0.48788821 0.51309356] [0.7614824 0.27134826 0.40744077] [0.01733079 0.0675413 0.43221139] [0.50409267 0.51707947 0.62184517] [0.73420406 0.31687658 0.65816181] [0.14154373 0.90679 0.14252019] [0.94530296 0.49136538 0.07677354] [0.53970205 0.69883322 0.4792112 ] [0.12300101 0.39607043 0.00725664] [0.35643775 0.17794714 0.03853362] [0.32778864 0.2932672 0.80615724] [0.43392031 0.92677407 0.15931816] [0.5225431 0.19485624 0.60644469] [0.23043244 0.02432385 0.35785309] [0.28026726 0.90873085 0.59076079] [0.04272064 0.12368065 0.56153898] [0.08135056 0.00492439 0.79214919] [0.15830406 0.77346106 0.23939128] [0.15533811 0.27545771 0.23925873] [0.08143589 0.50897202 0.79008948] [0.03806703 0.62687179 0.55891751] [0.28007267 0.40562515 0.59068799] [0.23825073 0.52536434 0.3607419 ] [0.47365042 0.30546722 0.39077427] [0.43135035 0.4246957 0.15876573] [0.32315375 0.79606498 0.80669568] [0.35934946 0.6774603 0.03896865] [0.12275771 0.89137546 0.00761249]] spacegroup = 2 cell = [[7.1046, 0, 0], [-0.39864219626447, 11.500793176532, 0], [-0.70468299763986, -0.57870591220979, 15.416556476399]] ========================================= Step Time Energy fmax BFGS: 0 17:01:50 -472.240335 108.1584 BFGS: 1 17:01:50 -581.019215 44.7012 BFGS: 2 17:01:50 -619.535335 55.7957 BFGS: 3 17:01:50 -639.565087 39.8206 BFGS: 4 17:01:50 -654.646689 39.7922 BFGS: 5 17:01:51 -668.600902 34.3222 BFGS: 6 17:01:51 -682.491092 32.7773 BFGS: 7 17:01:51 -696.691983 29.4848 BFGS: 8 17:01:52 -711.245183 27.4603 BFGS: 9 17:01:52 -726.052486 24.4834 BFGS: 10 17:01:52 -741.118751 23.2481 BFGS: 11 17:01:52 -756.228253 20.0245 BFGS: 12 17:01:53 -771.309756 19.2789 BFGS: 13 17:01:53 -786.297025 18.4014 BFGS: 14 17:01:53 -801.199743 17.6172 BFGS: 15 17:01:53 -815.744706 16.7686 BFGS: 16 17:01:54 -830.009578 15.9335 BFGS: 17 17:01:54 -844.142464 15.1279 BFGS: 18 17:01:54 -858.210879 14.6911 BFGS: 19 17:01:55 -872.183384 14.6667 BFGS: 20 17:01:55 -886.134094 14.5055 BFGS: 21 17:01:56 -900.185831 14.5839 BFGS: 22 17:01:57 -914.481353 14.7883 BFGS: 23 17:01:57 -929.133619 15.1592 BFGS: 24 17:01:57 -943.991573 15.9341 BFGS: 25 17:01:58 -957.368013 17.0740 BFGS: 26 17:01:58 -969.541806 18.2272 BFGS: 27 17:01:58 -980.931455 17.7182 BFGS: 28 17:02:00 -993.440342 13.8644 BFGS: 29 17:02:00 -1006.984017 14.0398 BFGS: 30 17:02:00 -1019.804601 14.3897 BFGS: 31 17:02:01 -1032.350914 14.8371 BFGS: 32 17:02:01 -1044.770793 15.3466 BFGS: 33 17:02:02 -1057.184701 15.9144 BFGS: 34 17:02:02 -1069.919162 16.4345 BFGS: 35 17:02:02 -1082.575496 16.8362 BFGS: 36 17:02:03 -1094.838424 18.2287 BFGS: 37 17:02:03 -1106.715665 16.4784 BFGS: 38 17:02:03 -1118.095750 20.2138 BFGS: 39 17:02:04 -1129.637442 15.7202 BFGS: 40 17:02:04 -1140.168291 16.1527 BFGS: 41 17:02:05 -1148.383068 15.1872 BFGS: 42 17:02:05 -1155.321459 14.6876 BFGS: 43 17:02:05 -1162.283919 14.6468 BFGS: 44 17:02:06 -1168.908264 13.7079 BFGS: 45 17:02:06 -1174.603498 12.9953 BFGS: 46 17:02:06 -1179.667349 12.0647 BFGS: 47 17:02:07 -1184.480799 11.0594 BFGS: 48 17:02:07 -1190.444122 9.2075 BFGS: 49 17:02:07 -1196.316094 8.8206 BFGS: 50 17:02:07 -1202.290019 9.3115 BFGS: 51 17:02:07 -1208.646328 10.9758 BFGS: 52 17:02:07 -1214.421906 11.9174 BFGS: 53 17:02:08 -1219.345667 13.5622 BFGS: 54 17:02:08 -1224.606135 12.4224 BFGS: 55 17:02:08 -1229.624114 12.1357 BFGS: 56 17:02:08 -1234.443789 11.5104 BFGS: 57 17:02:08 -1239.444150 11.8363 BFGS: 58 17:02:08 -1244.451342 11.4256 BFGS: 59 17:02:08 -1249.434352 12.8679 BFGS: 60 17:02:08 -1254.207820 13.7431 BFGS: 61 17:02:09 -1258.990959 15.7376 BFGS: 62 17:02:09 -1263.942531 15.9202 BFGS: 63 17:02:09 -1268.925387 18.5036 BFGS: 64 17:02:09 -1273.405252 17.5590 BFGS: 65 17:02:10 -1277.169719 16.6076 BFGS: 66 17:02:10 -1280.787416 14.9528 BFGS: 67 17:02:10 -1284.346287 12.3615 BFGS: 68 17:02:10 -1287.573663 11.4678 BFGS: 69 17:02:11 -1290.575512 11.4831 BFGS: 70 17:02:11 -1293.524841 11.4986 BFGS: 71 17:02:11 -1296.242523 11.4324 BFGS: 72 17:02:11 -1298.997838 11.3269 BFGS: 73 17:02:12 -1301.874607 11.2302 BFGS: 74 17:02:12 -1304.797748 11.1173 BFGS: 75 17:02:12 -1307.788819 10.9981 BFGS: 76 17:02:13 -1310.521569 10.8989 BFGS: 77 17:02:13 -1313.114286 10.8342 BFGS: 78 17:02:13 -1315.669782 10.9358 BFGS: 79 17:02:14 -1318.258039 11.0388 BFGS: 80 17:02:14 -1320.845417 11.1449 BFGS: 81 17:02:14 -1323.399406 11.2465 BFGS: 82 17:02:15 -1325.839990 12.8043 BFGS: 83 17:02:15 -1328.218941 14.1512 BFGS: 84 17:02:15 -1330.555497 16.0996 BFGS: 85 17:02:15 -1332.909115 17.3325 BFGS: 86 17:02:16 -1335.252209 19.1790 BFGS: 87 17:02:16 -1337.558055 20.1487 BFGS: 88 17:02:16 -1339.773612 21.5087 BFGS: 89 17:02:17 -1341.893434 21.9725 BFGS: 90 17:02:17 -1344.011981 22.4648 BFGS: 91 17:02:18 -1346.152862 23.1448 BFGS: 92 17:02:18 -1348.296842 23.7810 BFGS: 93 17:02:18 -1350.423716 24.3967 BFGS: 94 17:02:19 -1352.477518 24.9162 BFGS: 95 17:02:19 -1354.449442 25.0580 BFGS: 96 17:02:19 -1356.284155 25.6376 BFGS: 97 17:02:20 -1358.090623 24.7044 BFGS: 98 17:02:20 -1359.825226 25.2550 BFGS: 99 17:02:20 -1361.576917 24.4924 BFGS: 100 17:02:21 -1363.336769 24.9138 BFGS: 101 17:02:21 -1365.113837 24.3130 BFGS: 102 17:02:22 -1366.899714 24.1324 BFGS: 103 17:02:22 -1368.681696 23.9457 BFGS: 104 17:02:22 -1370.390203 24.1790 BFGS: 105 17:02:23 -1372.426615 23.5378 BFGS: 106 17:02:23 -1374.487674 22.6113 BFGS: 107 17:02:23 -1376.362009 21.0316 BFGS: 108 17:02:23 -1378.315588 20.0671 BFGS: 109 17:02:24 -1380.251288 19.3271 BFGS: 110 17:02:24 -1382.189162 18.6024 BFGS: 111 17:02:24 -1384.120470 17.8867 BFGS: 112 17:02:25 -1386.028761 17.1952 BFGS: 113 17:02:25 -1387.908021 16.5416 BFGS: 114 17:02:25 -1389.760309 16.1582 BFGS: 115 17:02:26 -1391.595374 16.1597 BFGS: 116 17:02:26 -1393.415450 16.1886 BFGS: 117 17:02:26 -1395.223614 16.1773 BFGS: 118 17:02:26 -1397.018176 16.1641 BFGS: 119 17:02:27 -1398.808296 16.0727 BFGS: 120 17:02:27 -1400.595914 16.0038 BFGS: 121 17:02:27 -1402.398079 15.8894 BFGS: 122 17:02:27 -1404.212957 15.8542 BFGS: 123 17:02:28 -1406.054888 15.8318 BFGS: 124 17:02:28 -1407.924166 15.8298 BFGS: 125 17:02:28 -1409.820961 15.8723 BFGS: 126 17:02:28 -1411.739811 15.8926 BFGS: 127 17:02:29 -1413.665514 15.9113 BFGS: 128 17:02:29 -1415.592567 15.8794 BFGS: 129 17:02:29 -1417.498420 15.8278 BFGS: 130 17:02:29 -1419.363195 15.7200 BFGS: 131 17:02:29 -1421.159248 15.6185 BFGS: 132 17:02:30 -1422.898285 15.4757 BFGS: 133 17:02:30 -1424.583614 15.3535 BFGS: 134 17:02:30 -1426.232938 15.1898 BFGS: 135 17:02:30 -1427.857909 15.0523 BFGS: 136 17:02:30 -1429.496376 14.7936 BFGS: 137 17:02:31 -1431.169438 14.8572 BFGS: 138 17:02:31 -1432.910869 14.8542 BFGS: 139 17:02:31 -1434.711865 14.5988 BFGS: 140 17:02:31 -1436.592526 14.2026 BFGS: 141 17:02:32 -1438.538791 13.7486 BFGS: 142 17:02:32 -1440.638297 13.1647 BFGS: 143 17:02:32 -1442.384304 13.4659 BFGS: 144 17:02:32 -1444.257866 13.6349 BFGS: 145 17:02:33 -1446.100474 13.8265 BFGS: 146 17:02:33 -1447.930272 14.3935 BFGS: 147 17:02:33 -1449.728447 14.8274 BFGS: 148 17:02:33 -1451.491533 15.1395 BFGS: 149 17:02:33 -1453.222933 15.3748 BFGS: 150 17:02:34 -1454.929284 15.5416 BFGS: 151 17:02:34 -1456.612809 15.7147 BFGS: 152 17:02:34 -1458.270408 16.3888 BFGS: 153 17:02:34 -1459.871326 16.5605 BFGS: 154 17:02:35 -1461.429063 17.4455 BFGS: 155 17:02:35 -1462.877374 16.9543 BFGS: 156 17:02:35 -1464.356622 17.4785 BFGS: 157 17:02:35 -1465.809774 17.3129 BFGS: 158 17:02:35 -1467.310466 17.6027 BFGS: 159 17:02:36 -1468.815982 18.2867 BFGS: 160 17:02:36 -1470.265616 18.7010 BFGS: 161 17:02:36 -1471.612845 18.9482 BFGS: 162 17:02:37 -1472.979114 19.4555 BFGS: 163 17:02:37 -1474.336467 19.5844 BFGS: 164 17:02:37 -1475.691673 19.9844 BFGS: 165 17:02:37 -1477.050117 19.9603 BFGS: 166 17:02:38 -1478.422451 20.4180 BFGS: 167 17:02:38 -1479.787591 20.2773 BFGS: 168 17:02:38 -1481.183122 20.5875 BFGS: 169 17:02:38 -1482.571839 20.4490 BFGS: 170 17:02:39 -1483.983991 20.5153 BFGS: 171 17:02:39 -1485.398721 20.3778 BFGS: 172 17:02:39 -1486.820238 20.1421 BFGS: 173 17:02:39 -1488.255109 19.9513 BFGS: 174 17:02:39 -1489.686052 19.3985 BFGS: 175 17:02:40 -1491.144125 19.0737 BFGS: 176 17:02:40 -1492.609186 18.3915 BFGS: 177 17:02:40 -1494.109529 17.8639 BFGS: 178 17:02:40 -1495.639258 17.3595 BFGS: 179 17:02:40 -1497.172192 16.6366 BFGS: 180 17:02:40 -1498.735016 16.1360 BFGS: 181 17:02:41 -1500.295540 15.3653 BFGS: 182 17:02:41 -1501.869216 14.8852 BFGS: 183 17:02:41 -1503.456090 14.7388 BFGS: 184 17:02:41 -1505.046607 14.5727 BFGS: 185 17:02:41 -1506.656940 15.0243 BFGS: 186 17:02:41 -1508.265423 15.4407 BFGS: 187 17:02:42 -1509.891238 15.7875 BFGS: 188 17:02:42 -1511.524554 16.0509 BFGS: 189 17:02:42 -1513.197861 16.3264 BFGS: 190 17:02:42 -1514.843402 16.5401 BFGS: 191 17:02:43 -1516.537222 16.8629 BFGS: 192 17:02:43 -1518.260999 17.1267 BFGS: 193 17:02:43 -1519.997340 17.4364 BFGS: 194 17:02:44 -1521.783596 17.6257 BFGS: 195 17:02:44 -1523.654094 17.9214 BFGS: 196 17:02:44 -1525.507750 18.4720 BFGS: 197 17:02:44 -1527.425015 18.9931 BFGS: 198 17:02:45 -1529.366605 19.3003 BFGS: 199 17:02:45 -1531.364507 19.4977 BFGS: 200 17:02:45 -1533.373221 19.1182 BFGS: 201 17:02:45 -1535.462773 18.3735 BFGS: 202 17:02:46 -1537.502675 16.8833 BFGS: 203 17:02:46 -1539.670410 15.9352 BFGS: 204 17:02:46 -1541.761964 17.4138 BFGS: 205 17:02:47 -1543.979779 19.0611 BFGS: 206 17:02:47 -1546.197058 20.1517 BFGS: 207 17:02:47 -1548.307864 21.8838 BFGS: 208 17:02:47 -1550.241019 20.0155 BFGS: 209 17:02:48 -1552.077023 21.4028 BFGS: 210 17:02:48 -1553.945945 19.5368 BFGS: 211 17:02:48 -1555.753613 19.1446 BFGS: 212 17:02:49 -1557.577310 18.5535 BFGS: 213 17:02:49 -1559.377066 17.8731 BFGS: 214 17:02:49 -1561.183068 17.3495 BFGS: 215 17:02:49 -1563.026164 16.8006 BFGS: 216 17:02:50 -1564.895728 16.1993 BFGS: 217 17:02:50 -1566.830467 16.3460 BFGS: 218 17:02:50 -1568.818558 16.8882 BFGS: 219 17:02:50 -1570.844348 17.2417 BFGS: 220 17:02:50 -1572.719790 17.6195 BFGS: 221 17:02:50 -1574.474225 17.7837 BFGS: 222 17:02:51 -1576.225397 18.1042 BFGS: 223 17:02:51 -1577.973852 18.2325 BFGS: 224 17:02:52 -1579.834641 18.3819 BFGS: 225 17:02:52 -1581.708386 18.6756 BFGS: 226 17:02:53 -1583.633572 18.6052 BFGS: 227 17:02:53 -1585.685981 18.7964 BFGS: 228 17:02:53 -1587.685338 18.8419 BFGS: 229 17:02:53 -1589.686347 18.8182 BFGS: 230 17:02:53 -1591.605648 18.8724 BFGS: 231 17:02:53 -1593.492589 18.7301 BFGS: 232 17:02:53 -1595.333157 18.7337 BFGS: 233 17:02:54 -1597.141556 18.5542 BFGS: 234 17:02:54 -1598.940356 18.4509 BFGS: 235 17:02:54 -1600.718379 18.2650 BFGS: 236 17:02:54 -1602.499269 18.0687 BFGS: 237 17:02:54 -1604.278794 17.8437 BFGS: 238 17:02:54 -1606.052603 17.5957 BFGS: 239 17:02:54 -1607.844334 17.2896 BFGS: 240 17:02:55 -1609.604636 17.0235 BFGS: 241 17:02:55 -1611.372436 16.6583 BFGS: 242 17:02:55 -1613.093138 16.3435 BFGS: 243 17:02:55 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-1967.769433 0.0000 BFGS: 2405 17:07:29 -1967.769433 0.0000 BFGS: 2406 17:07:29 -1967.769433 0.0000 BFGS: 2407 17:07:29 -1967.769433 0.0000 BFGS: 2408 17:07:29 -1967.769433 0.0000 BFGS: 2409 17:07:30 -1967.769433 0.0000 BFGS: 2410 17:07:30 -1967.769433 0.0000 BFGS: 2411 17:07:30 -1967.769433 0.0000 BFGS: 2412 17:07:30 -1967.769433 0.0000 BFGS: 2413 17:07:30 -1967.769433 0.0000 BFGS: 2414 17:07:30 -1967.769433 0.0000 BFGS: 2415 17:07:30 -1967.769433 0.0000 BFGS: 2416 17:07:30 -1967.769433 0.0000 BFGS: 2417 17:07:30 -1967.769433 0.0000 BFGS: 2418 17:07:30 -1967.769433 0.0000 BFGS: 2419 17:07:30 -1967.769433 0.0000 BFGS: 2420 17:07:30 -1967.769433 0.0000 BFGS: 2421 17:07:30 -1967.769433 0.0000 BFGS: 2422 17:07:30 -1967.769433 0.0000 BFGS: 2423 17:07:31 -1967.769433 0.0000 BFGS: 2424 17:07:31 -1967.769433 0.0000 BFGS: 2425 17:07:31 -1967.769433 0.0000 BFGS: 2426 17:07:31 -1967.769433 0.0000 BFGS: 2427 17:07:31 -1967.769433 0.0000 BFGS: 2428 17:07:31 -1967.769433 0.0000 BFGS: 2429 17:07:31 -1967.769433 0.0000 BFGS: 2430 17:07:31 -1967.769433 0.0000 BFGS: 2431 17:07:31 -1967.769433 0.0000 BFGS: 2432 17:07:31 -1967.769433 0.0000 BFGS: 2433 17:07:31 -1967.769433 0.0000 BFGS: 2434 17:07:31 -1967.769433 0.0000 BFGS: 2435 17:07:31 -1967.769433 0.0000 BFGS: 2436 17:07:31 -1967.769433 0.0000 BFGS: 2437 17:07:32 -1967.769433 0.0000 BFGS: 2438 17:07:32 -1967.769433 0.0000 BFGS: 2439 17:07:32 -1967.769433 0.0000 BFGS: 2440 17:07:32 -1967.769433 0.0000 BFGS: 2441 17:07:32 -1967.769433 0.0000 BFGS: 2442 17:07:32 -1967.769433 0.0000 BFGS: 2443 17:07:32 -1967.769433 0.0000 BFGS: 2444 17:07:32 -1967.769433 0.0000 BFGS: 2445 17:07:32 -1967.769433 0.0000 BFGS: 2446 17:07:32 -1967.769433 0.0000 BFGS: 2447 17:07:32 -1967.769433 0.0000 BFGS: 2448 17:07:32 -1967.769433 0.0000 BFGS: 2449 17:07:32 -1967.769433 0.0000 BFGS: 2450 17:07:32 -1967.769433 0.0000 BFGS: 2451 17:07:33 -1967.769433 0.0000 BFGS: 2452 17:07:33 -1967.769433 0.0000 BFGS: 2453 17:07:33 -1967.769433 0.0000 BFGS: 2454 17:07:33 -1967.769433 0.0000 BFGS: 2455 17:07:33 -1967.769433 0.0000 BFGS: 2456 17:07:33 -1967.769433 0.0000 BFGS: 2457 17:07:33 -1967.769433 0.0000 BFGS: 2458 17:07:33 -1967.769433 0.0000 BFGS: 2459 17:07:33 -1967.769433 0.0000 BFGS: 2460 17:07:33 -1967.769433 0.0000 BFGS: 2461 17:07:33 -1967.769433 0.0000 BFGS: 2462 17:07:33 -1967.769433 0.0000 BFGS: 2463 17:07:33 -1967.769433 0.0000 BFGS: 2464 17:07:34 -1967.769433 0.0000 BFGS: 2465 17:07:34 -1967.769433 0.0000 BFGS: 2466 17:07:34 -1967.769433 0.0000 BFGS: 2467 17:07:34 -1967.769433 0.0000 BFGS: 2468 17:07:34 -1967.769433 0.0000 BFGS: 2469 17:07:34 -1967.769433 0.0000 BFGS: 2470 17:07:34 -1967.769433 0.0000 BFGS: 2471 17:07:34 -1967.769433 0.0000 BFGS: 2472 17:07:34 -1967.769433 0.0000 BFGS: 2473 17:07:34 -1967.769433 0.0000 BFGS: 2474 17:07:34 -1967.769433 0.0000 BFGS: 2475 17:07:34 -1967.769433 0.0000 BFGS: 2476 17:07:34 -1967.769433 0.0000 BFGS: 2477 17:07:34 -1967.769433 0.0000 BFGS: 2478 17:07:35 -1967.769433 0.0000 BFGS: 2479 17:07:35 -1967.769433 0.0000 BFGS: 2480 17:07:35 -1967.769433 0.0000 BFGS: 2481 17:07:35 -1967.769433 0.0000 BFGS: 2482 17:07:35 -1967.769433 0.0000 BFGS: 2483 17:07:35 -1967.769433 0.0000 BFGS: 2484 17:07:35 -1967.769433 0.0000 BFGS: 2485 17:07:35 -1967.769433 0.0000 BFGS: 2486 17:07:35 -1967.769433 0.0000 BFGS: 2487 17:07:35 -1967.769433 0.0000 BFGS: 2488 17:07:35 -1967.769433 0.0000 BFGS: 2489 17:07:35 -1967.769433 0.0000 BFGS: 2490 17:07:35 -1967.769433 0.0000 BFGS: 2491 17:07:35 -1967.769433 0.0000 BFGS: 2492 17:07:36 -1967.769433 0.0000 BFGS: 2493 17:07:36 -1967.769433 0.0000 BFGS: 2494 17:07:36 -1967.769433 0.0000 BFGS: 2495 17:07:36 -1967.769433 0.0000 BFGS: 2496 17:07:36 -1967.769433 0.0000 BFGS: 2497 17:07:36 -1967.769433 0.0000 BFGS: 2498 17:07:36 -1967.769433 0.0000 BFGS: 2499 17:07:36 -1967.769433 0.0000 BFGS: 2500 17:07:36 -1967.769433 0.0000 BFGS: 2501 17:07:36 -1967.769433 0.0000 BFGS: 2502 17:07:36 -1967.769433 0.0000 BFGS: 2503 17:07:36 -1967.769433 0.0000 BFGS: 2504 17:07:36 -1967.769433 0.0000 BFGS: 2505 17:07:37 -1967.769433 0.0000 BFGS: 2506 17:07:37 -1967.769433 0.0000 BFGS: 2507 17:07:37 -1967.769433 0.0000 BFGS: 2508 17:07:37 -1967.769433 0.0000 BFGS: 2509 17:07:37 -1967.769433 0.0000 BFGS: 2510 17:07:37 -1967.769433 0.0000 BFGS: 2511 17:07:37 -1967.769433 0.0000 BFGS: 2512 17:07:37 -1967.769433 0.0000 BFGS: 2513 17:07:37 -1967.769433 0.0000 BFGS: 2514 17:07:37 -1967.769433 0.0000 BFGS: 2515 17:07:37 -1967.769433 0.0000 BFGS: 2516 17:07:37 -1967.769433 0.0000 BFGS: 2517 17:07:37 -1967.769433 0.0000 BFGS: 2518 17:07:37 -1967.769433 0.0000 BFGS: 2519 17:07:38 -1967.769433 0.0000 BFGS: 2520 17:07:38 -1967.769433 0.0000 BFGS: 2521 17:07:38 -1967.769433 0.0000 BFGS: 2522 17:07:38 -1967.769433 0.0000 BFGS: 2523 17:07:38 -1967.769433 0.0000 BFGS: 2524 17:07:38 -1967.769433 0.0000 BFGS: 2525 17:07:38 -1967.769433 0.0000 BFGS: 2526 17:07:38 -1967.769433 0.0000 BFGS: 2527 17:07:38 -1967.769433 0.0000 BFGS: 2528 17:07:38 -1967.769433 0.0000 BFGS: 2529 17:07:38 -1967.769433 0.0000 BFGS: 2530 17:07:38 -1967.769433 0.0000 BFGS: 2531 17:07:38 -1967.769433 0.0000 BFGS: 2532 17:07:38 -1967.769433 0.0000 BFGS: 2533 17:07:39 -1967.769433 0.0000 BFGS: 2534 17:07:39 -1967.769433 0.0000 BFGS: 2535 17:07:39 -1967.769433 0.0000 BFGS: 2536 17:07:39 -1967.769433 0.0000 BFGS: 2537 17:07:39 -1967.769433 0.0000 BFGS: 2538 17:07:39 -1967.769433 0.0000 BFGS: 2539 17:07:39 -1967.769433 0.0000 BFGS: 2540 17:07:39 -1967.769433 0.0000 BFGS: 2541 17:07:39 -1967.769433 0.0000 BFGS: 2542 17:07:39 -1967.769433 0.0000 BFGS: 2543 17:07:39 -1967.769433 0.0000 BFGS: 2544 17:07:39 -1967.769433 0.0000 BFGS: 2545 17:07:39 -1967.769433 0.0000 BFGS: 2546 17:07:39 -1967.769433 0.0000 BFGS: 2547 17:07:40 -1967.769433 0.0000 BFGS: 2548 17:07:40 -1967.769433 0.0000 BFGS: 2549 17:07:40 -1967.769433 0.0000 BFGS: 2550 17:07:40 -1967.769433 0.0000 BFGS: 2551 17:07:40 -1967.769433 0.0000 BFGS: 2552 17:07:40 -1967.769433 0.0000 BFGS: 2553 17:07:40 -1967.769433 0.0000 BFGS: 2554 17:07:40 -1967.769433 0.0000 BFGS: 2555 17:07:40 -1967.769433 0.0000 BFGS: 2556 17:07:40 -1967.769433 0.0000 BFGS: 2557 17:07:40 -1967.769433 0.0000 BFGS: 2558 17:07:40 -1967.769433 0.0000 BFGS: 2559 17:07:40 -1967.769433 0.0000 BFGS: 2560 17:07:40 -1967.769433 0.0000 BFGS: 2561 17:07:41 -1967.769433 0.0000 BFGS: 2562 17:07:41 -1967.769433 0.0000 BFGS: 2563 17:07:41 -1967.769433 0.0000 BFGS: 2564 17:07:41 -1967.769433 0.0000 BFGS: 2565 17:07:41 -1967.769433 0.0000 BFGS: 2566 17:07:41 -1967.769433 0.0000 BFGS: 2567 17:07:41 -1967.769433 0.0000 BFGS: 2568 17:07:41 -1967.769433 0.0000 BFGS: 2569 17:07:41 -1967.769433 0.0000 BFGS: 2570 17:07:41 -1967.769433 0.0000 BFGS: 2571 17:07:41 -1967.769433 0.0000 BFGS: 2572 17:07:41 -1967.769433 0.0000 BFGS: 2573 17:07:41 -1967.769433 0.0000 BFGS: 2574 17:07:41 -1967.769433 0.0000 BFGS: 2575 17:07:42 -1967.769433 0.0000 BFGS: 2576 17:07:42 -1967.769433 0.0000 BFGS: 2577 17:07:42 -1967.769433 0.0000 BFGS: 2578 17:07:42 -1967.769433 0.0000 BFGS: 2579 17:07:42 -1967.769433 0.0000 BFGS: 2580 17:07:42 -1967.769433 0.0000 BFGS: 2581 17:07:42 -1967.769433 0.0000 BFGS: 2582 17:07:42 -1967.769433 0.0000 BFGS: 2583 17:07:42 -1967.769433 0.0000 BFGS: 2584 17:07:42 -1967.769433 0.0000 BFGS: 2585 17:07:42 -1967.769433 0.0000 BFGS: 2586 17:07:42 -1967.769433 0.0000 BFGS: 2587 17:07:42 -1967.769433 0.0000 BFGS: 2588 17:07:43 -1967.769433 0.0000 BFGS: 2589 17:07:43 -1967.769433 0.0000 BFGS: 2590 17:07:43 -1967.769433 0.0000 BFGS: 2591 17:07:43 -1967.769433 0.0000 BFGS: 2592 17:07:43 -1967.769433 0.0000 BFGS: 2593 17:07:43 -1967.769433 0.0000 BFGS: 2594 17:07:43 -1967.769433 0.0000 BFGS: 2595 17:07:43 -1967.769433 0.0000 BFGS: 2596 17:07:43 -1967.769433 0.0000 BFGS: 2597 17:07:43 -1967.769433 0.0000 BFGS: 2598 17:07:43 -1967.769433 0.0000 BFGS: 2599 17:07:43 -1967.769433 0.0000 BFGS: 2600 17:07:43 -1967.769433 0.0000 BFGS: 2601 17:07:43 -1967.769433 0.0000 BFGS: 2602 17:07:44 -1967.769433 0.0000 BFGS: 2603 17:07:44 -1967.769433 0.0000 BFGS: 2604 17:07:44 -1967.769433 0.0000 BFGS: 2605 17:07:44 -1967.769433 0.0000 BFGS: 2606 17:07:44 -1967.769433 0.0000 BFGS: 2607 17:07:44 -1967.769433 0.0000 BFGS: 2608 17:07:44 -1967.769433 0.0000 BFGS: 2609 17:07:44 -1967.769433 0.0000 BFGS: 2610 17:07:44 -1967.769433 0.0000 BFGS: 2611 17:07:44 -1967.769433 0.0000 BFGS: 2612 17:07:44 -1967.769433 0.0000 BFGS: 2613 17:07:44 -1967.769433 0.0000 BFGS: 2614 17:07:44 -1967.769433 0.0000 BFGS: 2615 17:07:44 -1967.769433 0.0000 BFGS: 2616 17:07:45 -1967.769433 0.0000 BFGS: 2617 17:07:45 -1967.769433 0.0000 BFGS: 2618 17:07:45 -1967.769433 0.0000 BFGS: 2619 17:07:45 -1967.769433 0.0000 BFGS: 2620 17:07:45 -1967.769433 0.0000 BFGS: 2621 17:07:45 -1967.769433 0.0000 BFGS: 2622 17:07:45 -1967.769433 0.0000 BFGS: 2623 17:07:45 -1967.769433 0.0000 BFGS: 2624 17:07:45 -1967.769433 0.0000 BFGS: 2625 17:07:45 -1967.769433 0.0000 Minimization converged after 2625 steps. Maximum force component: 1.0547842070016437e-08 eV/Angstrom Maximum stress component: 1.3186310414489382e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[9.20601204e-01 2.10345114e-01 9.50865499e-01] [7.93987958e-02 7.89654886e-01 4.91345012e-02] [4.22803729e-01 6.97385569e-01 7.85825061e-02] [5.77196271e-01 3.02614431e-01 9.21417494e-01] [5.13592650e-01 3.22040910e-01 2.50631442e-01] [4.86407350e-01 6.77959090e-01 7.49368558e-01] [1.98746458e-01 8.85960508e-01 1.04393681e-01] [8.01253542e-01 1.14039492e-01 8.95606319e-01] [6.46424838e-01 7.69347947e-01 7.52576494e-01] [3.53575162e-01 2.30652053e-01 2.47423506e-01] [6.58061821e-02 4.68987540e-02 6.96708941e-01] [9.34193818e-01 9.53101246e-01 3.03291059e-01] [7.29620855e-01 1.34479569e-01 8.12413784e-01] [2.70379145e-01 8.65520431e-01 1.87586216e-01] [4.61254365e-01 9.16165765e-01 5.46524721e-01] [5.38745635e-01 8.38342347e-02 4.53475279e-01] [9.13446534e-01 7.18352346e-01 5.54866745e-01] [8.65534663e-02 2.81647654e-01 4.45133255e-01] [7.36551521e-01 4.51446840e-03 8.33410915e-01] [2.63448479e-01 9.95485532e-01 1.66589085e-01] [6.06123302e-01 7.54916716e-02 8.67368798e-01] [3.93876698e-01 9.24508328e-01 1.32631202e-01] [9.93600421e-01 6.71681903e-01 4.09983717e-01] [6.39957929e-03 3.28318097e-01 5.90016283e-01] [8.34381828e-01 8.79576181e-01 3.56813308e-01] [1.65618172e-01 1.20423819e-01 6.43186692e-01] [3.17242144e-02 9.20364435e-01 3.82842130e-01] [9.68275786e-01 7.96355653e-02 6.17157870e-01] [1.32339002e-01 5.78371275e-01 5.03435860e-02] [8.67660998e-01 4.21628725e-01 9.49656414e-01] [2.52546199e-01 2.58868455e-01 1.70321892e-01] [7.47453801e-01 7.41131545e-01 8.29678108e-01] [5.40783602e-01 3.68856777e-02 5.36989661e-01] [4.59216398e-01 9.63114322e-01 4.63010339e-01] [9.04547625e-01 6.42650240e-01 4.78120937e-01] [9.54523751e-02 3.57349760e-01 5.21879063e-01] [2.45230867e-01 1.27257298e-01 1.94832966e-01] [7.54769133e-01 8.72742702e-01 8.05167034e-01] [9.22769622e-01 8.21247119e-02 9.67360319e-01] [7.72303783e-02 9.17875288e-01 3.26396809e-02] [5.29262700e-01 4.28287036e-01 9.39608278e-01] [4.70737300e-01 5.71712964e-01 6.03917219e-02] [3.05085973e-01 6.16684341e-01 1.27679522e-02] [6.94914027e-01 3.83315659e-01 9.87232048e-01] [5.27215601e-01 5.60272046e-01 7.11563837e-01] [4.72784399e-01 4.39727954e-01 2.88436163e-01] [6.65559212e-01 2.06867373e-01 8.78009015e-01] [3.34440788e-01 7.93132627e-01 1.21990985e-01] [2.18448584e-01 7.02452807e-01 6.54299322e-02] [7.81551416e-01 2.97547193e-01 9.34570068e-01] [4.01215184e-01 5.00558949e-01 9.84188946e-01] [5.98784816e-01 4.99441051e-01 1.58110544e-02] [4.70602399e-02 1.99640249e-01 5.94720801e-01] [9.52939760e-01 8.00359751e-01 4.05279199e-01] [7.53520762e-01 6.27101804e-01 5.22698582e-01] [2.46479238e-01 3.72898196e-01 4.77301418e-01] [6.86835200e-01 2.93293407e-01 3.03178304e-01] [3.13164800e-01 7.06706593e-01 6.96821696e-01] [6.58949796e-02 8.88366572e-01 4.66969291e-01] [9.34105020e-01 1.11633428e-01 5.33030709e-01] [6.76740695e-01 6.39715111e-01 7.65821861e-01] [3.23259305e-01 3.60284889e-01 2.34178139e-01] [9.89141890e-01 2.39622401e-01 5.12982222e-01] [1.08581104e-02 7.60377599e-01 4.87017778e-01] [1.44402129e-01 7.67786150e-01 1.34257791e-01] [8.55597871e-01 2.32213850e-01 8.65742209e-01] [7.21464288e-01 5.01760097e-01 9.55895214e-01] [2.78535712e-01 4.98239903e-01 4.41047862e-02] [4.14444367e-01 4.59330480e-01 4.98794274e-01] [5.85555633e-01 5.40669520e-01 5.01205726e-01] [9.91940400e-01 3.69930893e-01 8.39545264e-02] [8.05960005e-03 6.30069107e-01 9.16045474e-01] [2.17563976e-01 1.21183754e-01 4.74031161e-02] [7.82436024e-01 8.78816246e-01 9.52596884e-01] [1.79323872e-01 3.42428667e-01 9.16959538e-01] [8.20676128e-01 6.57571333e-01 8.30404620e-02] [6.07223573e-01 8.27987178e-01 2.27966989e-01] [3.92776427e-01 1.72012822e-01 7.72033011e-01] [6.93835575e-01 2.31000778e-01 5.61825333e-01] [3.06164425e-01 7.68999222e-01 4.38174667e-01] [3.02739155e-01 1.23600246e-04 3.16718226e-01] [6.97260845e-01 9.99876400e-01 6.83281774e-01] [1.88653785e-01 8.88677986e-01 6.13509481e-01] [8.11346215e-01 1.11322014e-01 3.86490519e-01] [2.29473816e-01 9.91172684e-02 4.96628964e-01] [7.70526184e-01 9.00882732e-01 5.03371036e-01] [6.68199186e-02 2.90179924e-02 8.49814083e-01] [9.33180081e-01 9.70982008e-01 1.50185917e-01] [3.23576015e-02 7.49584836e-01 2.68862703e-01] [9.67642398e-01 2.50415164e-01 7.31137297e-01] [2.65874718e-02 2.40611128e-01 2.62624645e-01] [9.73412528e-01 7.59388872e-01 7.37375355e-01] [2.12824120e-01 5.16463524e-01 7.57507738e-01] [7.87175880e-01 4.83536476e-01 2.42492262e-01] [1.67253500e-01 5.77965453e-01 5.61907333e-01] [8.32746500e-01 4.22034547e-01 4.38092667e-01] [3.56595424e-01 3.41572270e-01 6.24556743e-01] [6.43404576e-01 6.58427730e-01 3.75443257e-01] [2.01545797e-01 5.00808320e-01 3.60525831e-01] [7.98454203e-01 4.99191680e-01 6.39474169e-01] [4.40041178e-01 2.78340430e-01 3.89952319e-01] [5.59958822e-01 7.21659570e-01 6.10047681e-01] [4.87354717e-01 3.59575506e-01 1.01208739e-01] [5.12645283e-01 6.40424494e-01 8.98791261e-01] [4.16901830e-01 8.84596938e-01 8.00765572e-01] [5.83098170e-01 1.15403062e-01 1.99234428e-01] [3.17240488e-01 5.85360514e-01 1.87413449e-01] [6.82759512e-01 4.14639486e-01 8.12586551e-01] [3.54459091e-01 8.61156414e-01 9.87349171e-01] [6.45540909e-01 1.38843586e-01 1.26508287e-02]] cellpar = Cell([[6.522723512866898, -0.1707596591937838, -0.5399158944349349], [-0.4907674867533524, 9.759282664113302, -0.4252932384637554], [-1.2279324216669096, -0.4268553783743517, 14.84217437586777]]) forces = [[-3.06238172e-09 -3.49208771e-09 -6.46628220e-09] [ 3.06238172e-09 3.49208771e-09 6.46628220e-09] [-2.58728431e-09 1.93502099e-09 -7.68216394e-10] [ 2.58728431e-09 -1.93502099e-09 7.68216394e-10] [-1.08833569e-09 -5.47407688e-09 2.07323125e-09] [ 1.08833569e-09 5.47407688e-09 -2.07323125e-09] [ 2.93675310e-10 1.05478421e-08 2.24152564e-09] [-2.93675310e-10 -1.05478421e-08 -2.24152564e-09] [-3.54351221e-09 9.44085659e-10 1.87793763e-09] [ 3.54351221e-09 -9.44085659e-10 -1.87793763e-09] [-2.52356791e-09 -8.88064602e-10 -8.69613144e-11] [ 2.52356791e-09 8.88064602e-10 8.69613144e-11] [ 2.82151403e-09 3.30596450e-10 2.22390444e-09] [-2.82151403e-09 -3.30596450e-10 -2.22390444e-09] [ 2.19882112e-09 4.38298830e-10 1.83032394e-09] [-2.19882112e-09 -4.38298830e-10 -1.83032394e-09] [-3.73890479e-11 -2.45928467e-09 9.70917551e-10] [ 3.73890479e-11 2.45928467e-09 -9.70917551e-10] [ 4.73949535e-09 2.96746020e-09 1.68236044e-09] [-4.73949535e-09 -2.96746020e-09 -1.68236044e-09] [-2.75411195e-09 1.06666437e-09 1.03154017e-10] [ 2.75411195e-09 -1.06666437e-09 -1.03154017e-10] [ 3.77603212e-10 2.76821606e-09 -4.04566206e-11] [-3.77603212e-10 -2.76821606e-09 4.04566206e-11] [ 4.11669469e-09 -5.66756876e-09 1.94969239e-10] [-4.11669469e-09 5.66756876e-09 -1.94969239e-10] [ 7.29198061e-10 2.45677559e-09 -8.76096313e-10] [-7.29198061e-10 -2.45677559e-09 8.76096313e-10] [-8.80889811e-10 -2.60854547e-09 -6.02307580e-10] [ 8.80889811e-10 2.60854547e-09 6.02307580e-10] [ 4.12898207e-09 6.42743774e-09 5.96049590e-09] [-4.12898207e-09 -6.42743774e-09 -5.96049590e-09] [-1.53760773e-09 -2.06540081e-09 -2.42647603e-09] [ 1.53760773e-09 2.06540081e-09 2.42647603e-09] [ 3.09770010e-10 -1.32431636e-09 3.06229313e-10] [-3.09770010e-10 1.32431636e-09 -3.06229313e-10] [-7.00343710e-10 -3.17488860e-09 -1.91165052e-09] [ 7.00343710e-10 3.17488860e-09 1.91165052e-09] [-2.14460091e-09 1.73484463e-09 -1.00947885e-10] [ 2.14460091e-09 -1.73484463e-09 1.00947885e-10] [ 5.88298698e-09 -2.03408074e-09 5.03309880e-09] [-5.88298698e-09 2.03408074e-09 -5.03309880e-09] [ 5.70096352e-10 -6.75346455e-09 -1.16517182e-09] [-5.70096352e-10 6.75346455e-09 1.16517182e-09] [-1.00121351e-09 1.83511904e-09 -1.40216779e-09] [ 1.00121351e-09 -1.83511904e-09 1.40216779e-09] [ 2.63163295e-09 2.03770534e-09 2.12540937e-09] [-2.63163295e-09 -2.03770534e-09 -2.12540937e-09] [ 5.63340345e-10 -7.94334598e-10 -1.09450663e-09] [-5.63340345e-10 7.94334598e-10 1.09450663e-09] [ 6.31753656e-09 -5.63355695e-09 -6.13772467e-09] [-6.31753656e-09 5.63355695e-09 6.13772467e-09] [-3.39835308e-10 1.77559370e-09 -2.32662985e-09] [ 3.39835308e-10 -1.77559370e-09 2.32662985e-09] [-2.01848962e-09 -6.45924845e-10 -1.54732295e-09] [ 2.01848962e-09 6.45924845e-10 1.54732295e-09] [-1.59830290e-10 2.12401458e-09 -2.23696056e-09] [ 1.59830290e-10 -2.12401458e-09 2.23696056e-09] [-2.76964521e-09 1.69637725e-09 -3.58044485e-09] [ 2.76964521e-09 -1.69637725e-09 3.58044485e-09] [ 6.40450384e-09 2.83438251e-09 2.14765647e-09] [-6.40450384e-09 -2.83438251e-09 -2.14765647e-09] [-2.52929786e-10 1.77231453e-09 9.94333074e-10] [ 2.52929786e-10 -1.77231453e-09 -9.94333074e-10] [-2.13797956e-09 1.20622511e-09 9.07208423e-10] [ 2.13797956e-09 -1.20622511e-09 -9.07208423e-10] [ 9.78483950e-11 9.76832693e-10 2.98633157e-09] [-9.78483950e-11 -9.76832693e-10 -2.98633157e-09] [-2.35457686e-09 1.13819298e-10 4.50155726e-10] [ 2.35457686e-09 -1.13819298e-10 -4.50155726e-10] [-3.05738171e-09 1.30370891e-09 -1.89872201e-09] [ 3.05738171e-09 -1.30370891e-09 1.89872201e-09] [ 2.68742200e-10 6.92300329e-11 -1.74914404e-09] [-2.68742200e-10 -6.92300329e-11 1.74914404e-09] [-1.18035869e-09 -2.77518386e-10 -3.51262096e-09] [ 1.18035869e-09 2.77518386e-10 3.51262096e-09] [ 9.49256363e-10 -4.18726930e-09 1.75054918e-09] [-9.49256363e-10 4.18726930e-09 -1.75054918e-09] [ 1.76534105e-10 -2.30566795e-09 1.00263129e-09] [-1.76534105e-10 2.30566795e-09 -1.00263129e-09] [ 2.41714268e-09 -1.19450190e-09 -1.37489614e-09] [-2.41714268e-09 1.19450190e-09 1.37489614e-09] [ 1.23462921e-09 -1.45593981e-09 3.23168046e-09] [-1.23462921e-09 1.45593981e-09 -3.23168046e-09] [-4.53129730e-09 -1.92572567e-09 2.85324992e-09] [ 4.53129730e-09 1.92572567e-09 -2.85324992e-09] [-1.37207791e-09 1.30081834e-09 1.90041614e-09] [ 1.37207791e-09 -1.30081834e-09 -1.90041614e-09] [-1.65253494e-09 3.19316941e-09 -6.45808449e-10] [ 1.65253494e-09 -3.19316941e-09 6.45808449e-10] [-3.96019660e-10 9.62650053e-10 -4.82934012e-10] [ 3.96019660e-10 -9.62650053e-10 4.82934012e-10] [ 1.03298013e-10 -3.69240292e-10 -1.33045400e-09] [-1.03298013e-10 3.69240292e-10 1.33045400e-09] [-7.65620781e-10 -1.30444621e-09 -6.48783951e-10] [ 7.65620781e-10 1.30444621e-09 6.48783951e-10] [-1.26374532e-09 1.97141653e-09 4.74367871e-10] [ 1.26374532e-09 -1.97141653e-09 -4.74367871e-10] [ 1.66099354e-10 -4.94282493e-10 -5.97436120e-10] [-1.66099354e-10 4.94282493e-10 5.97436120e-10] [ 7.94671319e-10 4.93634719e-10 -3.48701738e-10] [-7.94671319e-10 -4.93634719e-10 3.48701738e-10] [ 3.51427682e-09 9.27603697e-10 -7.84514130e-10] [-3.51427682e-09 -9.27603697e-10 7.84514130e-10] [-1.00665140e-09 -6.38698030e-11 -6.80452210e-10] [ 1.00665140e-09 6.38698030e-11 6.80452210e-10] [ 5.41217279e-09 -3.81934479e-09 -1.81988296e-09] [-5.41217279e-09 3.81934479e-09 1.81988296e-09] [ 3.37637377e-09 2.50015348e-10 -3.81797103e-09] [-3.37637377e-09 -2.50015348e-10 3.81797103e-09]] stress = [ 9.57177741e-11 1.31863104e-10 3.76227489e-11 -1.83370287e-11 -2.47852044e-11 4.70435255e-11] energy per atom = -17.888813027532617 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0