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 15:51:17 -472.240335 108.158404 BFGS: 1 15:51:17 -581.019215 44.701224 BFGS: 2 15:51:17 -619.535335 55.795708 BFGS: 3 15:51:18 -639.565087 39.820606 BFGS: 4 15:51:18 -654.646689 39.792213 BFGS: 5 15:51:18 -668.600902 34.322210 BFGS: 6 15:51:19 -682.491092 32.777281 BFGS: 7 15:51:19 -696.691983 29.484843 BFGS: 8 15:51:19 -711.245183 27.460254 BFGS: 9 15:51:20 -726.052486 24.483429 BFGS: 10 15:51:20 -741.118751 23.248102 BFGS: 11 15:51:21 -756.228253 20.024536 BFGS: 12 15:51:21 -771.309756 19.278881 BFGS: 13 15:51:22 -786.297025 18.401450 BFGS: 14 15:51:22 -801.199743 17.617229 BFGS: 15 15:51:23 -815.744706 16.768609 BFGS: 16 15:51:23 -830.009578 15.933531 BFGS: 17 15:51:23 -844.142464 15.127867 BFGS: 18 15:51:24 -858.210879 14.691121 BFGS: 19 15:51:24 -872.183384 14.666651 BFGS: 20 15:51:25 -886.134094 14.505457 BFGS: 21 15:51:25 -900.185831 14.583889 BFGS: 22 15:51:26 -914.481353 14.788274 BFGS: 23 15:51:26 -929.133619 15.159223 BFGS: 24 15:51:26 -943.991573 15.934094 BFGS: 25 15:51:27 -957.368013 17.074010 BFGS: 26 15:51:27 -969.541806 18.227203 BFGS: 27 15:51:28 -980.931455 17.718204 BFGS: 28 15:51:28 -993.440342 13.864393 BFGS: 29 15:51:29 -1006.984017 14.039828 BFGS: 30 15:51:30 -1019.804601 14.389668 BFGS: 31 15:51:30 -1032.350914 14.837085 BFGS: 32 15:51:31 -1044.770793 15.346610 BFGS: 33 15:51:32 -1057.184701 15.914354 BFGS: 34 15:51:32 -1069.919162 16.434531 BFGS: 35 15:51:33 -1082.575496 16.836240 BFGS: 36 15:51:34 -1094.838424 18.228731 BFGS: 37 15:51:35 -1106.715665 16.478405 BFGS: 38 15:51:35 -1118.095750 20.213806 BFGS: 39 15:51:37 -1129.637442 15.720227 BFGS: 40 15:51:37 -1140.168291 16.152661 BFGS: 41 15:51:38 -1148.383068 15.187160 BFGS: 42 15:51:39 -1155.321459 14.687623 BFGS: 43 15:51:39 -1162.283919 14.646822 BFGS: 44 15:51:41 -1168.908264 13.707856 BFGS: 45 15:51:41 -1174.603498 12.995331 BFGS: 46 15:51:42 -1179.667349 12.064730 BFGS: 47 15:51:43 -1184.480799 11.059356 BFGS: 48 15:51:43 -1190.444122 9.207520 BFGS: 49 15:51:44 -1196.316094 8.820617 BFGS: 50 15:51:45 -1202.290019 9.311481 BFGS: 51 15:51:47 -1208.646327 10.975821 BFGS: 52 15:51:49 -1214.421906 11.917361 BFGS: 53 15:51:50 -1219.345667 13.562166 BFGS: 54 15:51:51 -1224.606135 12.422363 BFGS: 55 15:51:52 -1229.624114 12.135724 BFGS: 56 15:51:54 -1234.443789 11.510426 BFGS: 57 15:51:54 -1239.444150 11.836330 BFGS: 58 15:51:55 -1244.451342 11.425622 BFGS: 59 15:51:57 -1249.434352 12.867944 BFGS: 60 15:51:59 -1254.207820 13.743071 BFGS: 61 15:52:00 -1258.990959 15.737632 BFGS: 62 15:52:01 -1263.942531 15.920163 BFGS: 63 15:52:04 -1268.925387 18.503596 BFGS: 64 15:52:05 -1273.405252 17.558998 BFGS: 65 15:52:07 -1277.169719 16.607574 BFGS: 66 15:52:07 -1280.787416 14.952761 BFGS: 67 15:52:08 -1284.346287 12.361468 BFGS: 68 15:52:08 -1287.573663 11.467844 BFGS: 69 15:52:08 -1290.575512 11.483058 BFGS: 70 15:52:09 -1293.524841 11.498562 BFGS: 71 15:52:09 -1296.242523 11.432384 BFGS: 72 15:52:09 -1298.997838 11.326900 BFGS: 73 15:52:10 -1301.874607 11.230156 BFGS: 74 15:52:11 -1304.797748 11.117317 BFGS: 75 15:52:11 -1307.788819 10.998075 BFGS: 76 15:52:11 -1310.521569 10.898937 BFGS: 77 15:52:12 -1313.114286 10.834182 BFGS: 78 15:52:12 -1315.669782 10.935793 BFGS: 79 15:52:14 -1318.258039 11.038838 BFGS: 80 15:52:15 -1320.845417 11.144919 BFGS: 81 15:52:15 -1323.399406 11.246451 BFGS: 82 15:52:16 -1325.839990 12.804317 BFGS: 83 15:52:17 -1328.218942 14.151185 BFGS: 84 15:52:18 -1330.555497 16.099615 BFGS: 85 15:52:19 -1332.909115 17.332487 BFGS: 86 15:52:20 -1335.252209 19.179001 BFGS: 87 15:52:20 -1337.558055 20.148746 BFGS: 88 15:52:21 -1339.773612 21.508691 BFGS: 89 15:52:22 -1341.893434 21.972548 BFGS: 90 15:52:22 -1344.011980 22.464841 BFGS: 91 15:52:24 -1346.152862 23.144767 BFGS: 92 15:52:25 -1348.296841 23.781017 BFGS: 93 15:52:26 -1350.423716 24.396700 BFGS: 94 15:52:27 -1352.477518 24.916218 BFGS: 95 15:52:29 -1354.449442 25.058050 BFGS: 96 15:52:30 -1356.284155 25.637625 BFGS: 97 15:52:31 -1358.090622 24.704367 BFGS: 98 15:52:32 -1359.825226 25.254991 BFGS: 99 15:52:33 -1361.576917 24.492393 BFGS: 100 15:52:34 -1363.336769 24.913756 BFGS: 101 15:52:35 -1365.113837 24.313001 BFGS: 102 15:52:36 -1366.899714 24.132361 BFGS: 103 15:52:36 -1368.681696 23.945747 BFGS: 104 15:52:37 -1370.390202 24.179038 BFGS: 105 15:52:38 -1372.426614 23.537809 BFGS: 106 15:52:38 -1374.487673 22.611287 BFGS: 107 15:52:38 -1376.362006 21.031570 BFGS: 108 15:52:39 -1378.315588 20.067127 BFGS: 109 15:52:39 -1380.251289 19.327142 BFGS: 110 15:52:40 -1382.189165 18.602408 BFGS: 111 15:52:40 -1384.120474 17.886674 BFGS: 112 15:52:41 -1386.028765 17.195180 BFGS: 113 15:52:41 -1387.908027 16.541580 BFGS: 114 15:52:42 -1389.760315 16.158096 BFGS: 115 15:52:42 -1391.595381 16.159656 BFGS: 116 15:52:42 -1393.415458 16.188532 BFGS: 117 15:52:43 -1395.223623 16.177160 BFGS: 118 15:52:43 -1397.018186 16.164030 BFGS: 119 15:52:44 -1398.808308 16.072592 BFGS: 120 15:52:44 -1400.595927 16.003744 BFGS: 121 15:52:45 -1402.398093 15.889289 BFGS: 122 15:52:45 -1404.212973 15.854052 BFGS: 123 15:52:46 -1406.054906 15.831652 BFGS: 124 15:52:47 -1407.924185 15.829710 BFGS: 125 15:52:47 -1409.820981 15.872245 BFGS: 126 15:52:47 -1411.739833 15.892502 BFGS: 127 15:52:48 -1413.665537 15.911165 BFGS: 128 15:52:48 -1415.592592 15.879313 BFGS: 129 15:52:49 -1417.498446 15.827699 BFGS: 130 15:52:49 -1419.363223 15.719887 BFGS: 131 15:52:49 -1421.159277 15.618446 BFGS: 132 15:52:50 -1422.898317 15.475637 BFGS: 133 15:52:51 -1424.583647 15.353416 BFGS: 134 15:52:51 -1426.232974 15.189733 BFGS: 135 15:52:52 -1427.857945 15.052161 BFGS: 136 15:52:52 -1429.496412 14.793477 BFGS: 137 15:52:53 -1431.169473 14.857161 BFGS: 138 15:52:53 -1432.910903 14.854129 BFGS: 139 15:52:54 -1434.711899 14.598754 BFGS: 140 15:52:54 -1436.592561 14.202533 BFGS: 141 15:52:55 -1438.538825 13.748576 BFGS: 142 15:52:55 -1440.638338 13.164694 BFGS: 143 15:52:56 -1442.384333 13.465866 BFGS: 144 15:52:56 -1444.257890 13.634835 BFGS: 145 15:52:57 -1446.100497 13.826485 BFGS: 146 15:52:57 -1447.930292 14.393455 BFGS: 147 15:52:57 -1449.728464 14.827406 BFGS: 148 15:52:58 -1451.491547 15.139440 BFGS: 149 15:52:58 -1453.222944 15.374784 BFGS: 150 15:52:59 -1454.929291 15.541547 BFGS: 151 15:52:59 -1456.612813 15.714669 BFGS: 152 15:53:00 -1458.270411 16.388776 BFGS: 153 15:53:00 -1459.871330 16.560485 BFGS: 154 15:53:00 -1461.429072 17.445389 BFGS: 155 15:53:01 -1462.877384 16.954264 BFGS: 156 15:53:01 -1464.356628 17.478427 BFGS: 157 15:53:01 -1465.809768 17.312794 BFGS: 158 15:53:02 -1467.310450 17.602609 BFGS: 159 15:53:02 -1468.815954 18.286514 BFGS: 160 15:53:03 -1470.265589 18.700871 BFGS: 161 15:53:03 -1471.612748 18.947697 BFGS: 162 15:53:03 -1472.978957 19.455346 BFGS: 163 15:53:04 -1474.336204 19.584101 BFGS: 164 15:53:05 -1475.691307 19.984318 BFGS: 165 15:53:05 -1477.049644 19.960340 BFGS: 166 15:53:05 -1478.421870 20.418259 BFGS: 167 15:53:05 -1479.786903 20.277774 BFGS: 168 15:53:06 -1481.182331 20.588222 BFGS: 169 15:53:06 -1482.570946 20.450170 BFGS: 170 15:53:06 -1483.982994 20.516779 BFGS: 171 15:53:07 -1485.397620 20.379818 BFGS: 172 15:53:07 -1486.819027 20.144726 BFGS: 173 15:53:07 -1488.253769 19.954252 BFGS: 174 15:53:07 -1489.684574 19.402407 BFGS: 175 15:53:08 -1491.142427 19.077740 BFGS: 176 15:53:08 -1492.607206 18.395766 BFGS: 177 15:53:08 -1494.107225 17.867893 BFGS: 178 15:53:08 -1495.636704 17.363793 BFGS: 179 15:53:09 -1497.169383 16.640595 BFGS: 180 15:53:09 -1498.732016 16.140292 BFGS: 181 15:53:09 -1500.292316 15.368871 BFGS: 182 15:53:09 -1501.865865 14.885892 BFGS: 183 15:53:10 -1503.452647 14.739603 BFGS: 184 15:53:10 -1505.043046 14.573372 BFGS: 185 15:53:10 -1506.653537 15.024078 BFGS: 186 15:53:10 -1508.261815 15.440975 BFGS: 187 15:53:10 -1509.887648 15.789065 BFGS: 188 15:53:11 -1511.519756 16.051238 BFGS: 189 15:53:11 -1513.193157 16.328049 BFGS: 190 15:53:11 -1514.837592 16.542072 BFGS: 191 15:53:11 -1516.531037 16.864382 BFGS: 192 15:53:12 -1518.253744 17.128972 BFGS: 193 15:53:12 -1519.989653 17.438171 BFGS: 194 15:53:12 -1521.775034 17.627086 BFGS: 195 15:53:12 -1523.643098 17.914926 BFGS: 196 15:53:13 -1525.496468 18.468522 BFGS: 197 15:53:13 -1527.411788 18.986202 BFGS: 198 15:53:13 -1529.353206 19.299212 BFGS: 199 15:53:14 -1531.349212 19.492852 BFGS: 200 15:53:14 -1533.357305 19.121712 BFGS: 201 15:53:14 -1535.445658 18.385022 BFGS: 202 15:53:15 -1537.483060 16.891442 BFGS: 203 15:53:15 -1539.650110 15.903869 BFGS: 204 15:53:15 -1541.736678 17.409062 BFGS: 205 15:53:15 -1543.951533 19.042786 BFGS: 206 15:53:16 -1546.166652 20.140432 BFGS: 207 15:53:16 -1548.278210 21.879435 BFGS: 208 15:53:16 -1550.212547 20.008922 BFGS: 209 15:53:16 -1552.047596 21.411498 BFGS: 210 15:53:16 -1553.915796 19.540612 BFGS: 211 15:53:17 -1555.724019 19.150935 BFGS: 212 15:53:17 -1557.546923 18.554153 BFGS: 213 15:53:17 -1559.346671 17.875685 BFGS: 214 15:53:17 -1561.151748 17.351558 BFGS: 215 15:53:17 -1562.993593 16.803740 BFGS: 216 15:53:17 -1564.861436 16.202046 BFGS: 217 15:53:17 -1566.793403 16.340133 BFGS: 218 15:53:18 -1568.773505 16.875520 BFGS: 219 15:53:18 -1570.837224 17.243035 BFGS: 220 15:53:18 -1572.632406 17.613461 BFGS: 221 15:53:18 -1574.452923 17.672849 BFGS: 222 15:53:18 -1576.434914 18.054066 BFGS: 223 15:53:18 -1578.458785 18.155224 BFGS: 224 15:53:18 -1580.668001 18.369190 BFGS: 225 15:53:19 -1582.923812 18.569990 BFGS: 226 15:53:19 -1585.228745 18.586338 BFGS: 227 15:53:19 -1587.556217 18.696810 BFGS: 228 15:53:19 -1589.782433 18.709760 BFGS: 229 15:53:19 -1591.985557 18.595694 BFGS: 230 15:53:19 -1594.021587 18.589006 BFGS: 231 15:53:20 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-2046.907983 3.757744 BFGS: 1525 15:56:22 -2046.922765 3.730829 BFGS: 1526 15:56:22 -2046.937632 3.708475 BFGS: 1527 15:56:22 -2046.952468 3.701772 BFGS: 1528 15:56:22 -2046.967347 3.695453 BFGS: 1529 15:56:22 -2046.982213 3.689012 BFGS: 1530 15:56:22 -2046.997128 3.682887 BFGS: 1531 15:56:22 -2047.011973 3.676869 BFGS: 1532 15:56:22 -2047.026792 3.671484 BFGS: 1533 15:56:22 -2047.041579 3.665498 BFGS: 1534 15:56:22 -2047.056339 3.659487 BFGS: 1535 15:56:22 -2047.071045 3.654845 BFGS: 1536 15:56:22 -2047.085789 3.648489 BFGS: 1537 15:56:23 -2047.100453 3.644232 BFGS: 1538 15:56:23 -2047.115096 3.639397 BFGS: 1539 15:56:23 -2047.129620 3.633632 BFGS: 1540 15:56:23 -2047.144185 3.629127 BFGS: 1541 15:56:23 -2047.158543 3.624623 BFGS: 1542 15:56:23 -2047.172954 3.619258 BFGS: 1543 15:56:23 -2047.187313 3.614356 BFGS: 1544 15:56:23 -2047.201639 3.609066 BFGS: 1545 15:56:23 -2047.215920 3.603770 BFGS: 1546 15:56:23 -2047.230161 3.598291 BFGS: 1547 15:56:23 -2047.244347 3.592660 BFGS: 1548 15:56:23 -2047.258442 3.587013 BFGS: 1549 15:56:24 -2047.272507 3.581125 BFGS: 1550 15:56:24 -2047.286543 3.574900 BFGS: 1551 15:56:24 -2047.300526 3.568712 BFGS: 1552 15:56:24 -2047.314442 3.562809 BFGS: 1553 15:56:24 -2047.328332 3.555972 BFGS: 1554 15:56:24 -2047.342184 3.549313 BFGS: 1555 15:56:24 -2047.355972 3.542341 BFGS: 1556 15:56:24 -2047.369696 3.535539 BFGS: 1557 15:56:24 -2047.383397 3.528008 BFGS: 1558 15:56:24 -2047.397036 3.520960 BFGS: 1559 15:56:24 -2047.410625 3.513503 BFGS: 1560 15:56:25 -2047.424153 3.503597 BFGS: 1561 15:56:25 -2047.437623 3.496572 BFGS: 1562 15:56:25 -2047.451071 3.487200 BFGS: 1563 15:56:25 -2047.464498 3.479201 BFGS: 1564 15:56:25 -2047.477870 3.470063 BFGS: 1565 15:56:25 -2047.491234 3.461111 BFGS: 1566 15:56:25 -2047.504546 3.451689 BFGS: 1567 15:56:25 -2047.517823 3.442383 BFGS: 1568 15:56:25 -2047.531079 3.432669 BFGS: 1569 15:56:25 -2047.544249 3.422978 BFGS: 1570 15:56:26 -2047.557452 3.413417 BFGS: 1571 15:56:26 -2047.570539 3.403368 BFGS: 1572 15:56:26 -2047.583675 3.393026 BFGS: 1573 15:56:26 -2047.596750 3.382050 BFGS: 1574 15:56:26 -2047.609770 3.371517 BFGS: 1575 15:56:26 -2047.622755 3.359987 BFGS: 1576 15:56:26 -2047.635745 3.349703 BFGS: 1577 15:56:27 -2047.648712 3.337106 BFGS: 1578 15:56:27 -2047.661636 3.325302 BFGS: 1579 15:56:27 -2047.674524 3.312875 BFGS: 1580 15:56:27 -2047.687380 3.300511 BFGS: 1581 15:56:27 -2047.700201 3.287767 BFGS: 1582 15:56:27 -2047.712994 3.274916 BFGS: 1583 15:56:27 -2047.725731 3.261874 BFGS: 1584 15:56:27 -2047.738459 3.248133 BFGS: 1585 15:56:27 -2047.751145 3.234631 BFGS: 1586 15:56:28 -2047.763842 3.221316 BFGS: 1587 15:56:28 -2047.776458 3.207301 BFGS: 1588 15:56:28 -2047.789077 3.192795 BFGS: 1589 15:56:28 -2047.801594 3.178600 BFGS: 1590 15:56:28 -2047.814123 3.164364 BFGS: 1591 15:56:28 -2047.826626 3.149508 BFGS: 1592 15:56:28 -2047.839129 3.134804 BFGS: 1593 15:56:28 -2047.851576 3.119528 BFGS: 1594 15:56:28 -2047.863977 3.104339 BFGS: 1595 15:56:29 -2047.876362 3.088651 BFGS: 1596 15:56:29 -2047.888697 3.072841 BFGS: 1597 15:56:29 -2047.901012 3.056828 BFGS: 1598 15:56:29 -2047.913295 3.040281 BFGS: 1599 15:56:29 -2047.925494 3.024348 BFGS: 1600 15:56:29 -2047.937699 3.007971 BFGS: 1601 15:56:29 -2047.949857 2.991158 BFGS: 1602 15:56:29 -2047.961995 2.974231 BFGS: 1603 15:56:29 -2047.974083 2.957300 BFGS: 1604 15:56:29 -2047.986147 2.939689 BFGS: 1605 15:56:30 -2047.998206 2.921936 BFGS: 1606 15:56:30 -2048.010161 2.904493 BFGS: 1607 15:56:30 -2048.022108 2.886360 BFGS: 1608 15:56:30 -2048.034001 2.868464 BFGS: 1609 15:56:30 -2048.045868 2.850074 BFGS: 1610 15:56:30 -2048.057690 2.831742 BFGS: 1611 15:56:30 -2048.069479 2.813044 BFGS: 1612 15:56:30 -2048.081225 2.794313 BFGS: 1613 15:56:30 -2048.092934 2.775298 BFGS: 1614 15:56:31 -2048.104600 2.756198 BFGS: 1615 15:56:31 -2048.116228 2.736863 BFGS: 1616 15:56:31 -2048.127824 2.717732 BFGS: 1617 15:56:31 -2048.139358 2.698413 BFGS: 1618 15:56:31 -2048.150836 2.679477 BFGS: 1619 15:56:31 -2048.162286 2.659122 BFGS: 1620 15:56:31 -2048.173689 2.639352 BFGS: 1621 15:56:32 -2048.185049 2.618870 BFGS: 1622 15:56:32 -2048.196362 2.598619 BFGS: 1623 15:56:32 -2048.207649 2.577970 BFGS: 1624 15:56:32 -2048.218874 2.557270 BFGS: 1625 15:56:32 -2048.230008 2.536042 BFGS: 1626 15:56:32 -2048.241133 2.515057 BFGS: 1627 15:56:32 -2048.252181 2.494144 BFGS: 1628 15:56:32 -2048.263178 2.472981 BFGS: 1629 15:56:32 -2048.274142 2.451590 BFGS: 1630 15:56:32 -2048.285032 2.430089 BFGS: 1631 15:56:32 -2048.295879 2.408457 BFGS: 1632 15:56:32 -2048.306658 2.386621 BFGS: 1633 15:56:33 -2048.317391 2.364712 BFGS: 1634 15:56:33 -2048.327990 2.343022 BFGS: 1635 15:56:33 -2048.338615 2.320753 BFGS: 1636 15:56:33 -2048.349110 2.298694 BFGS: 1637 15:56:33 -2048.359617 2.276360 BFGS: 1638 15:56:33 -2048.370000 2.254237 BFGS: 1639 15:56:33 -2048.380384 2.231569 BFGS: 1640 15:56:33 -2048.390681 2.208671 BFGS: 1641 15:56:33 -2048.400927 2.185796 BFGS: 1642 15:56:33 -2048.411113 2.162464 BFGS: 1643 15:56:33 -2048.421197 2.139532 BFGS: 1644 15:56:34 -2048.431194 2.116506 BFGS: 1645 15:56:34 -2048.441130 2.094106 BFGS: 1646 15:56:34 -2048.451024 2.070262 BFGS: 1647 15:56:34 -2048.460844 2.046946 BFGS: 1648 15:56:34 -2048.470602 2.023092 BFGS: 1649 15:56:34 -2048.480283 1.999371 BFGS: 1650 15:56:34 -2048.489889 1.975551 BFGS: 1651 15:56:34 -2048.499425 1.952046 BFGS: 1652 15:56:34 -2048.508891 1.927778 BFGS: 1653 15:56:34 -2048.518267 1.903714 BFGS: 1654 15:56:34 -2048.527576 1.879403 BFGS: 1655 15:56:35 -2048.536797 1.855072 BFGS: 1656 15:56:35 -2048.545946 1.830619 BFGS: 1657 15:56:35 -2048.555007 1.806076 BFGS: 1658 15:56:35 -2048.563993 1.781464 BFGS: 1659 15:56:35 -2048.572862 1.757064 BFGS: 1660 15:56:35 -2048.581675 1.732309 BFGS: 1661 15:56:35 -2048.590396 1.707459 BFGS: 1662 15:56:35 -2048.599040 1.682546 BFGS: 1663 15:56:35 -2048.607592 1.657512 BFGS: 1664 15:56:36 -2048.616098 1.633944 BFGS: 1665 15:56:36 -2048.624491 1.608524 BFGS: 1666 15:56:36 -2048.632816 1.584003 BFGS: 1667 15:56:36 -2048.641030 1.558303 BFGS: 1668 15:56:36 -2048.649167 1.533215 BFGS: 1669 15:56:36 -2048.657193 1.507962 BFGS: 1670 15:56:36 -2048.665147 1.482438 BFGS: 1671 15:56:36 -2048.672910 1.457258 BFGS: 1672 15:56:36 -2048.680647 1.433486 BFGS: 1673 15:56:36 -2048.688289 1.406943 BFGS: 1674 15:56:37 -2048.695846 1.381331 BFGS: 1675 15:56:37 -2048.703293 1.355354 BFGS: 1676 15:56:37 -2048.710650 1.329492 BFGS: 1677 15:56:37 -2048.717900 1.303683 BFGS: 1678 15:56:37 -2048.725062 1.278123 BFGS: 1679 15:56:37 -2048.732107 1.252752 BFGS: 1680 15:56:37 -2048.739054 1.226667 BFGS: 1681 15:56:37 -2048.745903 1.201172 BFGS: 1682 15:56:37 -2048.752640 1.174967 BFGS: 1683 15:56:38 -2048.759285 1.149318 BFGS: 1684 15:56:38 -2048.765867 1.124787 BFGS: 1685 15:56:38 -2048.772288 1.099146 BFGS: 1686 15:56:38 -2048.778634 1.073002 BFGS: 1687 15:56:38 -2048.784850 1.047045 BFGS: 1688 15:56:38 -2048.790970 1.021220 BFGS: 1689 15:56:38 -2048.796959 0.995182 BFGS: 1690 15:56:38 -2048.802848 0.969212 BFGS: 1691 15:56:39 -2048.808610 0.943204 BFGS: 1692 15:56:39 -2048.814267 0.917234 BFGS: 1693 15:56:39 -2048.819795 0.891387 BFGS: 1694 15:56:39 -2048.825245 0.866174 BFGS: 1695 15:56:39 -2048.830532 0.840455 BFGS: 1696 15:56:39 -2048.835725 0.814492 BFGS: 1697 15:56:39 -2048.840776 0.788997 BFGS: 1698 15:56:39 -2048.845724 0.763334 BFGS: 1699 15:56:39 -2048.850536 0.737830 BFGS: 1700 15:56:39 -2048.855229 0.712324 BFGS: 1701 15:56:39 -2048.859801 0.687200 BFGS: 1702 15:56:40 -2048.864248 0.662199 BFGS: 1703 15:56:40 -2048.868570 0.637289 BFGS: 1704 15:56:40 -2048.872767 0.612454 BFGS: 1705 15:56:40 -2048.876843 0.587692 BFGS: 1706 15:56:40 -2048.880780 0.563259 BFGS: 1707 15:56:40 -2048.884597 0.539454 BFGS: 1708 15:56:40 -2048.888280 0.515750 BFGS: 1709 15:56:40 -2048.891813 0.492106 BFGS: 1710 15:56:40 -2048.895256 0.472137 BFGS: 1711 15:56:40 -2048.898542 0.453893 BFGS: 1712 15:56:41 -2048.901711 0.435489 BFGS: 1713 15:56:41 -2048.904736 0.416730 BFGS: 1714 15:56:41 -2048.907638 0.398005 BFGS: 1715 15:56:41 -2048.910410 0.378771 BFGS: 1716 15:56:41 -2048.913043 0.359598 BFGS: 1717 15:56:41 -2048.915552 0.340894 BFGS: 1718 15:56:41 -2048.917926 0.331116 BFGS: 1719 15:56:41 -2048.920160 0.343538 BFGS: 1720 15:56:41 -2048.922273 0.353726 BFGS: 1721 15:56:42 -2048.924237 0.366096 BFGS: 1722 15:56:42 -2048.926080 0.376079 BFGS: 1723 15:56:42 -2048.927779 0.388079 BFGS: 1724 15:56:42 -2048.929357 0.397835 BFGS: 1725 15:56:42 -2048.930797 0.409144 BFGS: 1726 15:56:42 -2048.932128 0.418339 BFGS: 1727 15:56:43 -2048.933321 0.430307 BFGS: 1728 15:56:43 -2048.934407 0.438737 BFGS: 1729 15:56:43 -2048.935358 0.450195 BFGS: 1730 15:56:43 -2048.936210 0.459261 BFGS: 1731 15:56:43 -2048.936950 0.469991 BFGS: 1732 15:56:43 -2048.937604 0.479562 BFGS: 1733 15:56:43 -2048.938179 0.489489 BFGS: 1734 15:56:43 -2048.938713 0.500323 BFGS: 1735 15:56:43 -2048.939245 0.511506 BFGS: 1736 15:56:44 -2048.939857 0.523663 BFGS: 1737 15:56:44 -2048.940659 0.527780 BFGS: 1738 15:56:44 -2048.941918 0.538040 BFGS: 1739 15:56:44 -2048.942748 0.535313 BFGS: 1740 15:56:44 -2048.943368 0.526592 BFGS: 1741 15:56:45 -2048.943888 0.512674 BFGS: 1742 15:56:45 -2048.944357 0.495998 BFGS: 1743 15:56:45 -2048.944807 0.478599 BFGS: 1744 15:56:45 -2048.945259 0.456647 BFGS: 1745 15:56:45 -2048.945764 0.433547 BFGS: 1746 15:56:45 -2048.946330 0.406364 BFGS: 1747 15:56:45 -2048.946784 0.388739 BFGS: 1748 15:56:46 -2048.947189 0.383830 BFGS: 1749 15:56:46 -2048.947671 0.375487 BFGS: 1750 15:56:46 -2048.948198 0.386989 BFGS: 1751 15:56:46 -2048.948625 0.389451 BFGS: 1752 15:56:46 -2048.948983 0.400830 BFGS: 1753 15:56:46 -2048.949357 0.406799 BFGS: 1754 15:56:46 -2048.949802 0.417545 BFGS: 1755 15:56:47 -2048.950369 0.424658 BFGS: 1756 15:56:47 -2048.951140 0.435932 BFGS: 1757 15:56:47 -2048.952093 0.447858 BFGS: 1758 15:56:47 -2048.952841 0.447184 BFGS: 1759 15:56:47 -2048.953700 0.436544 BFGS: 1760 15:56:47 -2048.954367 0.408759 BFGS: 1761 15:56:47 -2048.955080 0.382210 BFGS: 1762 15:56:47 -2048.955589 0.367323 BFGS: 1763 15:56:48 -2048.956014 0.368914 BFGS: 1764 15:56:48 -2048.956411 0.376759 BFGS: 1765 15:56:48 -2048.956685 0.389262 BFGS: 1766 15:56:48 -2048.957030 0.398088 BFGS: 1767 15:56:48 -2048.957292 0.402757 BFGS: 1768 15:56:49 -2048.957544 0.396096 BFGS: 1769 15:56:49 -2048.957793 0.387752 BFGS: 1770 15:56:49 -2048.958079 0.373913 BFGS: 1771 15:56:49 -2048.958397 0.361539 BFGS: 1772 15:56:49 -2048.958769 0.357798 BFGS: 1773 15:56:49 -2048.959230 0.365483 BFGS: 1774 15:56:49 -2048.959734 0.366279 BFGS: 1775 15:56:49 -2048.960199 0.374538 BFGS: 1776 15:56:49 -2048.960601 0.376617 BFGS: 1777 15:56:50 -2048.961040 0.370633 BFGS: 1778 15:56:50 -2048.961560 0.358993 BFGS: 1779 15:56:50 -2048.962164 0.342453 BFGS: 1780 15:56:50 -2048.962922 0.331223 BFGS: 1781 15:56:50 -2048.963737 0.301268 BFGS: 1782 15:56:50 -2048.964358 0.288823 BFGS: 1783 15:56:50 -2048.965071 0.295543 BFGS: 1784 15:56:50 -2048.965495 0.305300 BFGS: 1785 15:56:51 -2048.965859 0.336930 BFGS: 1786 15:56:51 -2048.966124 0.346772 BFGS: 1787 15:56:51 -2048.966323 0.353239 BFGS: 1788 15:56:51 -2048.966450 0.340734 BFGS: 1789 15:56:51 -2048.966556 0.331875 BFGS: 1790 15:56:52 -2048.966649 0.320703 BFGS: 1791 15:56:52 -2048.966731 0.314305 BFGS: 1792 15:56:52 -2048.966816 0.312609 BFGS: 1793 15:56:52 -2048.966914 0.307615 BFGS: 1794 15:56:52 -2048.967061 0.304530 BFGS: 1795 15:56:52 -2048.967254 0.306734 BFGS: 1796 15:56:52 -2048.967484 0.303326 BFGS: 1797 15:56:53 -2048.967787 0.292678 BFGS: 1798 15:56:53 -2048.968104 0.279036 BFGS: 1799 15:56:53 -2048.968492 0.284516 BFGS: 1800 15:56:53 -2048.968960 0.281931 BFGS: 1801 15:56:53 -2048.969571 0.259771 BFGS: 1802 15:56:53 -2048.970338 0.247848 BFGS: 1803 15:56:53 -2048.971173 0.263801 BFGS: 1804 15:56:53 -2048.971886 0.282773 BFGS: 1805 15:56:54 -2048.972603 0.298635 BFGS: 1806 15:56:54 -2048.973267 0.308322 BFGS: 1807 15:56:54 -2048.974037 0.315665 BFGS: 1808 15:56:54 -2048.974962 0.323356 BFGS: 1809 15:56:54 -2048.975881 0.321415 BFGS: 1810 15:56:54 -2048.976903 0.326387 BFGS: 1811 15:56:54 -2048.978053 0.338277 BFGS: 1812 15:56:54 -2048.979495 0.333699 BFGS: 1813 15:56:55 -2048.981294 0.310923 BFGS: 1814 15:56:55 -2048.983949 0.296146 BFGS: 1815 15:56:55 -2048.986351 0.309068 BFGS: 1816 15:56:55 -2048.989068 0.289933 BFGS: 1817 15:56:55 -2048.991457 0.249553 BFGS: 1818 15:56:55 -2048.993531 0.196160 BFGS: 1819 15:56:55 -2048.995176 0.141667 BFGS: 1820 15:56:55 -2048.996407 0.094249 BFGS: 1821 15:56:56 -2048.997291 0.069108 BFGS: 1822 15:56:56 -2048.997842 0.055215 BFGS: 1823 15:56:56 -2048.998046 0.043469 BFGS: 1824 15:56:56 -2048.998206 0.035991 BFGS: 1825 15:56:56 -2048.998264 0.039575 BFGS: 1826 15:56:56 -2048.998314 0.025963 BFGS: 1827 15:56:57 -2048.998341 0.014733 BFGS: 1828 15:56:57 -2048.998352 0.009794 BFGS: 1829 15:56:57 -2048.998356 0.006698 BFGS: 1830 15:56:57 -2048.998358 0.004374 BFGS: 1831 15:56:57 -2048.998359 0.002910 BFGS: 1832 15:56:57 -2048.998359 0.001554 BFGS: 1833 15:56:57 -2048.998360 0.001278 BFGS: 1834 15:56:57 -2048.998360 0.000754 BFGS: 1835 15:56:57 -2048.998360 0.000620 BFGS: 1836 15:56:58 -2048.998360 0.000507 BFGS: 1837 15:56:58 -2048.998360 0.000473 BFGS: 1838 15:56:58 -2048.998360 0.000385 BFGS: 1839 15:56:58 -2048.998360 0.000269 BFGS: 1840 15:56:58 -2048.998360 0.000210 BFGS: 1841 15:56:58 -2048.998360 0.000131 BFGS: 1842 15:56:58 -2048.998360 0.000082 BFGS: 1843 15:56:58 -2048.998360 0.000057 BFGS: 1844 15:56:59 -2048.998360 0.000042 BFGS: 1845 15:56:59 -2048.998360 0.000026 BFGS: 1846 15:56:59 -2048.998360 0.000013 BFGS: 1847 15:56:59 -2048.998360 0.000010 BFGS: 1848 15:56:59 -2048.998360 0.000008 BFGS: 1849 15:56:59 -2048.998360 0.000006 BFGS: 1850 15:56:59 -2048.998360 0.000004 BFGS: 1851 15:57:00 -2048.998360 0.000002 BFGS: 1852 15:57:00 -2048.998360 0.000002 BFGS: 1853 15:57:00 -2048.998360 0.000001 BFGS: 1854 15:57:00 -2048.998360 0.000001 BFGS: 1855 15:57:00 -2048.998360 0.000001 BFGS: 1856 15:57:01 -2048.998360 0.000000 BFGS: 1857 15:57:01 -2048.998360 0.000000 BFGS: 1858 15:57:01 -2048.998360 0.000000 BFGS: 1859 15:57:01 -2048.998360 0.000000 BFGS: 1860 15:57:01 -2048.998360 0.000000 BFGS: 1861 15:57:01 -2048.998360 0.000000 BFGS: 1862 15:57:02 -2048.998360 0.000000 BFGS: 1863 15:57:02 -2048.998360 0.000000 BFGS: 1864 15:57:02 -2048.998360 0.000000 BFGS: 1865 15:57:02 -2048.998360 0.000000 BFGS: 1866 15:57:02 -2048.998360 0.000000 BFGS: 1867 15:57:02 -2048.998360 0.000000 BFGS: 1868 15:57:03 -2048.998360 0.000000 BFGS: 1869 15:57:03 -2048.998360 0.000000 BFGS: 1870 15:57:03 -2048.998360 0.000000 BFGS: 1871 15:57:03 -2048.998360 0.000000 BFGS: 1872 15:57:03 -2048.998360 0.000000 BFGS: 1873 15:57:03 -2048.998360 0.000000 BFGS: 1874 15:57:04 -2048.998360 0.000000 BFGS: 1875 15:57:04 -2048.998360 0.000000 BFGS: 1876 15:57:04 -2048.998360 0.000000 BFGS: 1877 15:57:04 -2048.998360 0.000000 Minimization converged after 1877 steps. Maximum force component: 9.514233446819134e-09 eV/Angstrom Maximum stress component: 8.060436765685034e-11 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 = [[0.87247343 0.3140032 0.86891598] [0.12752657 0.6859968 0.13108402] [0.58187878 0.50480742 0.08458674] [0.41812122 0.49519258 0.91541326] [0.5640003 0.38397711 0.28368975] [0.4359997 0.61602289 0.71631025] [0.16336915 0.90304116 0.24068513] [0.83663085 0.09695884 0.75931487] [0.55258445 0.71622633 0.73305807] [0.44741555 0.28377367 0.26694193] [0.89673389 0.15965085 0.69127857] [0.10326611 0.84034915 0.30872143] [0.73859553 0.20362096 0.73562654] [0.26140447 0.79637904 0.26437346] [0.42780045 0.92333208 0.53847286] [0.57219955 0.07666792 0.46152714] [0.86466378 0.88267949 0.61539261] [0.13533622 0.11732051 0.38460739] [0.77874149 0.04233717 0.83382222] [0.22125851 0.95766283 0.16617778] [0.68160354 0.14608778 0.80772048] [0.31839646 0.85391222 0.19227952] [0.94396048 0.70419552 0.48505339] [0.05603952 0.29580448 0.51494661] [0.10808379 0.9818572 0.33580271] [0.89191621 0.0181428 0.66419729] [0.0080483 0.89861707 0.38958551] [0.9919517 0.10138293 0.61041449] [0.28690606 0.63172558 0.08760998] [0.71309394 0.36827442 0.91239002] [0.32496862 0.30571916 0.21394603] [0.67503138 0.69428084 0.78605397] [0.52411142 0.03961304 0.54369764] [0.47588858 0.96038696 0.45630236] [0.86568683 0.74127363 0.57406513] [0.13431317 0.25872637 0.42593487] [0.39948226 0.17066996 0.20293643] [0.60051774 0.82933004 0.79706357] [0.82144787 0.18011101 0.84902691] [0.17855213 0.81988899 0.15097309] [0.58493083 0.47309422 0.92259571] [0.41506917 0.52690578 0.07740429] [0.45337773 0.66259447 0.06992572] [0.54662227 0.33740553 0.93007428] [0.52993465 0.50476273 0.84015917] [0.47006535 0.49523727 0.15984083] [0.72689451 0.28694529 0.82404561] [0.27310549 0.71305471 0.17595439] [0.3337133 0.76984226 0.10483624] [0.6662867 0.23015774 0.89516376] [0.45441592 0.4434594 0.98997046] [0.54558408 0.5565406 0.01002954] [0.98749134 0.0716115 0.51608527] [0.01250866 0.9283885 0.48391473] [0.79154711 0.64527429 0.5066483 ] [0.20845289 0.35472571 0.4933517 ] [0.7198832 0.37088038 0.31632595] [0.2801168 0.62911962 0.68367405] [0.07520307 0.02044951 0.43140125] [0.92479693 0.97955049 0.56859875] [0.55021277 0.59562292 0.7762133 ] [0.44978723 0.40437708 0.2237867 ] [0.0226434 0.16767912 0.46134285] [0.9773566 0.83232088 0.53865715] [0.11928987 0.75869827 0.22190114] [0.88071013 0.24130173 0.77809886] [0.62622985 0.42371437 0.99763718] [0.37377015 0.57628563 0.00236282] [0.41294427 0.50541506 0.49118675] [0.58705573 0.49458494 0.50881325] [0.84435063 0.24747821 0.0055865 ] [0.15564937 0.75252179 0.9944135 ] [0.16232869 0.07847607 0.04108424] [0.83767131 0.92152393 0.95891576] [0.17853403 0.39714264 0.97285532] [0.82146597 0.60285736 0.02714468] [0.54638328 0.72047323 0.20984963] [0.45361672 0.27952677 0.79015037] [0.74286115 0.20058197 0.5763713 ] [0.25713885 0.79941803 0.4236287 ] [0.39661385 0.01542433 0.31227612] [0.60338615 0.98457567 0.68772388] [0.17033317 0.92766135 0.63120517] [0.82966683 0.07233865 0.36879483] [0.2707529 0.1306404 0.51869044] [0.7292471 0.8693596 0.48130956] [0.10146936 0.12804959 0.82133347] [0.89853064 0.87195041 0.17866653] [0.94657763 0.66299493 0.32983732] [0.05342237 0.33700507 0.67016268] [0.10206067 0.17736857 0.24981615] [0.89793933 0.82263143 0.75018385] [0.22970816 0.54105026 0.81390287] [0.77029184 0.45894974 0.18609713] [0.11701127 0.59510212 0.56365314] [0.88298873 0.40489788 0.43634686] [0.41605225 0.40378749 0.61808813] [0.58394775 0.59621251 0.38191187] [0.24844257 0.45178162 0.36216117] [0.75155743 0.54821838 0.63783883] [0.52680156 0.28445791 0.41429818] [0.47319844 0.71554209 0.58570182] [0.4716057 0.27522446 0.0729885 ] [0.5283943 0.72477554 0.9270115 ] [0.29462222 0.83420835 0.79537066] [0.70537778 0.16579165 0.20462934] [0.17914388 0.48549936 0.17599641] [0.82085612 0.51450064 0.82400359] [0.49565025 0.95486982 0.09713047] [0.50434975 0.04513018 0.90286953]] cellpar = Cell([[7.462678401041486, 0.8111511100016138, 0.4050429348117197], [-0.7416732303605079, 9.164307484322713, 0.21020811272131867], [0.9994157465440208, -3.277597535496184, 13.812742228881518]]) forces = [[ 1.80506595e-09 -2.54541346e-10 -9.98044780e-10] [-1.80506595e-09 2.54541346e-10 9.98044780e-10] [-6.50820548e-11 -3.99616605e-09 -4.91251665e-09] [ 6.50820548e-11 3.99616605e-09 4.91251665e-09] [-2.08618409e-11 2.59470103e-09 -6.42231811e-10] [ 2.08618409e-11 -2.59470103e-09 6.42231811e-10] [ 3.06545780e-09 -8.48434145e-09 -1.10893637e-09] [-3.06545780e-09 8.48434145e-09 1.10893637e-09] [-2.31582201e-09 -4.30319208e-09 -2.71981342e-09] [ 2.31582201e-09 4.30319208e-09 2.71981342e-09] [-2.24288890e-10 -3.58576115e-09 1.43649459e-09] [ 2.24288890e-10 3.58576115e-09 -1.43649459e-09] [ 1.72094487e-09 -4.46054575e-09 -7.62388290e-10] [-1.72094487e-09 4.46054575e-09 7.62388290e-10] [-2.70388810e-09 -1.03477458e-09 -6.89266229e-11] [ 2.70388810e-09 1.03477458e-09 6.89266229e-11] [-1.53640381e-09 3.60838720e-09 9.27512941e-09] [ 1.53640381e-09 -3.60838720e-09 -9.27512941e-09] [ 2.64706958e-10 -2.80632549e-09 1.01767812e-09] [-2.64706958e-10 2.80632549e-09 -1.01767812e-09] [ 3.69421705e-09 -4.25288240e-10 9.74816133e-11] [-3.69421705e-09 4.25288240e-10 -9.74816133e-11] [-1.44629684e-09 -6.16996010e-09 1.36864961e-09] [ 1.44629684e-09 6.16996010e-09 -1.36864961e-09] [ 1.03734646e-09 1.58951081e-09 9.79891280e-11] [-1.03734646e-09 -1.58951081e-09 -9.79891280e-11] [ 1.34955596e-10 -2.42464777e-09 2.20157869e-10] [-1.34955596e-10 2.42464777e-09 -2.20157869e-10] [-4.11405128e-09 -5.72397492e-10 1.63261676e-09] [ 4.11405128e-09 5.72397492e-10 -1.63261676e-09] [ 5.50868714e-10 4.63295544e-09 4.18952715e-09] [-5.50868714e-10 -4.63295544e-09 -4.18952715e-09] [ 2.39525616e-09 5.87312122e-09 1.56404694e-09] [-2.39525616e-09 -5.87312122e-09 -1.56404694e-09] [ 2.03088027e-09 -3.36830804e-10 -1.19605951e-09] [-2.03088027e-09 3.36830804e-10 1.19605951e-09] [ 5.09812271e-10 -2.73595945e-09 -7.13345737e-09] [-5.09812271e-10 2.73595945e-09 7.13345737e-09] [-2.60585666e-09 7.76894610e-10 6.39406001e-10] [ 2.60585666e-09 -7.76894610e-10 -6.39406001e-10] [ 2.32304637e-09 -8.94190530e-09 -2.22115574e-09] [-2.32304637e-09 8.94190530e-09 2.22115574e-09] [ 5.03784366e-09 -2.09061218e-09 8.71758558e-10] [-5.03784366e-09 2.09061218e-09 -8.71758558e-10] [ 4.76762854e-10 2.35825110e-09 -2.08199050e-09] [-4.76762854e-10 -2.35825110e-09 2.08199050e-09] [ 9.20511868e-10 -1.88961627e-09 -4.59111487e-09] [-9.20511868e-10 1.88961627e-09 4.59111487e-09] [-2.58018334e-10 -8.07873320e-10 -2.59906005e-09] [ 2.58018334e-10 8.07873320e-10 2.59906005e-09] [ 3.31900755e-09 -5.26328777e-09 -9.51423345e-09] [-3.31900755e-09 5.26328777e-09 9.51423345e-09] [-6.66773852e-11 1.02762946e-09 1.00762879e-09] [ 6.66773852e-11 -1.02762946e-09 -1.00762879e-09] [ 3.31858546e-09 8.16255912e-09 -1.20038664e-09] [-3.31858546e-09 -8.16255912e-09 1.20038664e-09] [-1.01465617e-10 1.13078906e-09 -2.20437172e-10] [ 1.01465617e-10 -1.13078906e-09 2.20437172e-10] [-2.41048960e-09 -2.32873500e-10 4.87611262e-09] [ 2.41048960e-09 2.32873500e-10 -4.87611262e-09] [ 2.66713686e-09 2.53484219e-09 1.87835889e-09] [-2.66713686e-09 -2.53484219e-09 -1.87835889e-09] [ 9.25781669e-10 2.87626183e-09 2.27048934e-09] [-9.25781669e-10 -2.87626183e-09 -2.27048934e-09] [ 4.64518571e-09 1.12612758e-09 -2.33673624e-09] [-4.64518571e-09 -1.12612758e-09 2.33673624e-09] [ 1.25614706e-09 -1.58801044e-09 -7.25422325e-10] [-1.25614706e-09 1.58801044e-09 7.25422325e-10] [ 2.11586065e-09 1.11235538e-10 1.60920280e-10] [-2.11586065e-09 -1.11235538e-10 -1.60920280e-10] [ 5.77142217e-10 -2.37897275e-09 -1.66557506e-10] [-5.77142217e-10 2.37897275e-09 1.66557506e-10] [-2.75290547e-10 4.02868363e-09 2.16085272e-09] [ 2.75290547e-10 -4.02868363e-09 -2.16085272e-09] [-2.73224005e-09 5.37758612e-09 -1.21156110e-09] [ 2.73224005e-09 -5.37758612e-09 1.21156110e-09] [ 1.01237823e-09 1.29992166e-09 -1.19403002e-09] [-1.01237823e-09 -1.29992166e-09 1.19403002e-09] [ 2.52984858e-09 6.61902172e-10 2.61002165e-09] [-2.52984858e-09 -6.61902172e-10 -2.61002165e-09] [-1.34450077e-09 -1.13457347e-09 -2.11806233e-09] [ 1.34450077e-09 1.13457347e-09 2.11806233e-09] [ 4.08432703e-10 1.20021022e-09 -9.36411142e-10] [-4.08432703e-10 -1.20021022e-09 9.36411142e-10] [ 2.42602164e-09 2.15612354e-09 -2.36185996e-09] [-2.42602164e-09 -2.15612354e-09 2.36185996e-09] [ 2.51521215e-09 -4.35846360e-09 -5.19121885e-09] [-2.51521215e-09 4.35846360e-09 5.19121885e-09] [ 8.91519915e-10 -1.28045401e-09 -4.51558355e-10] [-8.91519915e-10 1.28045401e-09 4.51558355e-10] [ 2.56093321e-11 -1.49381069e-09 2.66591209e-10] [-2.56093321e-11 1.49381069e-09 -2.66591209e-10] [ 1.82478814e-09 1.53021409e-09 -7.67138912e-10] [-1.82478814e-09 -1.53021409e-09 7.67138912e-10] [-2.63478744e-10 -1.82777983e-09 1.16876599e-09] [ 2.63478744e-10 1.82777983e-09 -1.16876599e-09] [ 2.44436014e-10 6.01017836e-10 3.11605527e-09] [-2.44436014e-10 -6.01017836e-10 -3.11605527e-09] [-7.05857797e-10 -5.83395405e-11 1.42389452e-09] [ 7.05857797e-10 5.83395405e-11 -1.42389452e-09] [ 1.94285462e-10 -2.33573633e-10 2.45529337e-09] [-1.94285462e-10 2.33573633e-10 -2.45529337e-09] [-2.42642398e-09 1.74653926e-09 -1.71447624e-10] [ 2.42642398e-09 -1.74653926e-09 1.71447624e-10] [-9.33381974e-10 3.11535155e-09 -4.94142855e-10] [ 9.33381974e-10 -3.11535155e-09 4.94142855e-10] [-8.95173475e-10 -2.38911833e-09 -9.60647803e-10] [ 8.95173475e-10 2.38911833e-09 9.60647803e-10] [-3.06891054e-09 2.16404040e-09 3.11998045e-09] [ 3.06891054e-09 -2.16404040e-09 -3.11998045e-09]] stress = [ 9.96089277e-12 -4.19016501e-11 -6.09167187e-11 -8.06043677e-11 -2.35771738e-11 2.27377380e-11] energy per atom = -18.627257816519133 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0