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: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== 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 16:13:44 -627.269006 3.610340 BFGS: 1 16:13:44 -633.176292 3.134285 BFGS: 2 16:13:44 -638.509513 3.119816 BFGS: 3 16:13:44 -642.707506 3.142533 BFGS: 4 16:13:44 -646.014086 3.150190 BFGS: 5 16:13:44 -648.605479 3.144770 BFGS: 6 16:13:45 -650.591077 3.131466 BFGS: 7 16:13:45 -652.119398 3.109976 BFGS: 8 16:13:45 -653.307498 3.083743 BFGS: 9 16:13:45 -654.254953 3.056484 BFGS: 10 16:13:45 -655.030989 3.025683 BFGS: 11 16:13:45 -655.678728 2.993846 BFGS: 12 16:13:46 -656.231479 2.961481 BFGS: 13 16:13:46 -656.713862 2.930038 BFGS: 14 16:13:46 -657.142999 2.900106 BFGS: 15 16:13:46 -657.531171 2.869953 BFGS: 16 16:13:46 -657.887796 2.839406 BFGS: 17 16:13:47 -658.219924 2.808648 BFGS: 18 16:13:47 -658.532736 2.777824 BFGS: 19 16:13:47 -658.830394 2.747149 BFGS: 20 16:13:48 -659.115773 2.716731 BFGS: 21 16:13:48 -659.391435 2.687221 BFGS: 22 16:13:48 -659.659132 2.659057 BFGS: 23 16:13:49 -659.920377 2.632046 BFGS: 24 16:13:49 -660.176209 2.605190 BFGS: 25 16:13:49 -660.427530 2.578473 BFGS: 26 16:13:49 -660.675083 2.552285 BFGS: 27 16:13:49 -660.919436 2.526505 BFGS: 28 16:13:50 -661.161102 2.501283 BFGS: 29 16:13:50 -661.400468 2.476464 BFGS: 30 16:13:50 -661.637779 2.451866 BFGS: 31 16:13:50 -661.873246 2.427482 BFGS: 32 16:13:51 -662.107049 2.403490 BFGS: 33 16:13:51 -662.339382 2.380626 BFGS: 34 16:13:51 -662.570253 2.357977 BFGS: 35 16:13:52 -662.799797 2.335682 BFGS: 36 16:13:52 -663.028032 2.314056 BFGS: 37 16:13:53 -663.254998 2.292922 BFGS: 38 16:13:53 -663.480733 2.272755 BFGS: 39 16:13:53 -663.705241 2.253024 BFGS: 40 16:13:54 -663.928466 2.233511 BFGS: 41 16:13:54 -664.150431 2.214058 BFGS: 42 16:13:54 -664.371131 2.194643 BFGS: 43 16:13:55 -664.590549 2.175239 BFGS: 44 16:13:56 -664.808659 2.155930 BFGS: 45 16:13:56 -665.025437 2.136717 BFGS: 46 16:13:57 -665.240851 2.117509 BFGS: 47 16:13:57 -665.454869 2.098379 BFGS: 48 16:13:58 -665.667456 2.079247 BFGS: 49 16:13:58 -665.878577 2.060064 BFGS: 50 16:13:58 -666.088193 2.040824 BFGS: 51 16:13:59 -666.296267 2.021518 BFGS: 52 16:13:59 -666.502789 2.002243 BFGS: 53 16:13:59 -666.707748 1.983023 BFGS: 54 16:14:00 -666.911130 1.964336 BFGS: 55 16:14:00 -667.112881 1.945744 BFGS: 56 16:14:00 -667.312978 1.927506 BFGS: 57 16:14:00 -667.511384 1.909281 BFGS: 58 16:14:00 -667.708079 1.891091 BFGS: 59 16:14:01 -667.903009 1.872743 BFGS: 60 16:14:01 -668.096168 1.854382 BFGS: 61 16:14:01 -668.287566 1.835991 BFGS: 62 16:14:01 -668.477178 1.817372 BFGS: 63 16:14:01 -668.664995 1.798702 BFGS: 64 16:14:02 -668.851006 1.779953 BFGS: 65 16:14:02 -669.035181 1.760887 BFGS: 66 16:14:02 -669.217503 1.741629 BFGS: 67 16:14:02 -669.397973 1.722376 BFGS: 68 16:14:03 -669.576591 1.703078 BFGS: 69 16:14:03 -669.753349 1.683764 BFGS: 70 16:14:03 -669.928236 1.664479 BFGS: 71 16:14:03 -670.101233 1.645152 BFGS: 72 16:14:03 -670.272333 1.625841 BFGS: 73 16:14:03 -670.441527 1.606626 BFGS: 74 16:14:04 -670.608811 1.587500 BFGS: 75 16:14:04 -670.774187 1.568325 BFGS: 76 16:14:04 -670.937694 1.548926 BFGS: 77 16:14:04 -671.099394 1.529341 BFGS: 78 16:14:04 -671.259313 1.509463 BFGS: 79 16:14:04 -671.417476 1.489270 BFGS: 80 16:14:05 -671.573912 1.468769 BFGS: 81 16:14:05 -671.728673 1.448126 BFGS: 82 16:14:05 -671.881815 1.427389 BFGS: 83 16:14:05 -672.033428 1.406569 BFGS: 84 16:14:05 -672.183617 1.385561 BFGS: 85 16:14:06 -672.332516 1.364214 BFGS: 86 16:14:06 -672.480328 1.342757 BFGS: 87 16:14:06 -672.627237 1.321291 BFGS: 88 16:14:06 -672.773311 1.299755 BFGS: 89 16:14:06 -672.918563 1.278122 BFGS: 90 16:14:06 -673.063062 1.256377 BFGS: 91 16:14:07 -673.206768 1.234542 BFGS: 92 16:14:07 -673.348968 1.212533 BFGS: 93 16:14:07 -673.488828 1.190287 BFGS: 94 16:14:07 -673.626032 1.167897 BFGS: 95 16:14:07 -673.760455 1.145296 BFGS: 96 16:14:08 -673.892141 1.122556 BFGS: 97 16:14:08 -674.021272 1.099620 BFGS: 98 16:14:08 -674.148196 1.076408 BFGS: 99 16:14:08 -674.273211 1.052819 BFGS: 100 16:14:08 -674.396613 1.028918 BFGS: 101 16:14:08 -674.518623 1.005152 BFGS: 102 16:14:09 -674.638846 0.980961 BFGS: 103 16:14:09 -674.756623 0.956570 BFGS: 104 16:14:09 -674.871713 0.931948 BFGS: 105 16:14:09 -674.984074 0.907198 BFGS: 106 16:14:09 -675.093358 0.882468 BFGS: 107 16:14:09 -675.199119 0.858159 BFGS: 108 16:14:10 -675.301312 0.834052 BFGS: 109 16:14:10 -675.400009 0.810149 BFGS: 110 16:14:10 -675.495414 0.786479 BFGS: 111 16:14:10 -675.587866 0.762922 BFGS: 112 16:14:10 -675.677668 0.739649 BFGS: 113 16:14:10 -675.765360 0.716890 BFGS: 114 16:14:10 -675.851271 0.694954 BFGS: 115 16:14:11 -675.935583 0.673393 BFGS: 116 16:14:11 -676.018479 0.653072 BFGS: 117 16:14:11 -676.100054 0.632998 BFGS: 118 16:14:11 -676.180331 0.613067 BFGS: 119 16:14:11 -676.259034 0.595574 BFGS: 120 16:14:11 -676.335096 0.580699 BFGS: 121 16:14:12 -676.408912 0.562620 BFGS: 122 16:14:12 -676.480881 0.544271 BFGS: 123 16:14:12 -676.550983 0.526675 BFGS: 124 16:14:12 -676.618614 0.513566 BFGS: 125 16:14:12 -676.683882 0.497648 BFGS: 126 16:14:13 -676.747103 0.482623 BFGS: 127 16:14:13 -676.806646 0.474919 BFGS: 128 16:14:13 -676.863798 0.462493 BFGS: 129 16:14:13 -676.918902 0.448443 BFGS: 130 16:14:13 -676.972047 0.433951 BFGS: 131 16:14:13 -677.023087 0.419298 BFGS: 132 16:14:14 -677.071904 0.402959 BFGS: 133 16:14:14 -677.118701 0.386684 BFGS: 134 16:14:14 -677.163333 0.369770 BFGS: 135 16:14:14 -677.205885 0.352688 BFGS: 136 16:14:14 -677.246254 0.334971 BFGS: 137 16:14:14 -677.284467 0.323751 BFGS: 138 16:14:15 -677.320494 0.315748 BFGS: 139 16:14:15 -677.354318 0.304891 BFGS: 140 16:14:15 -677.385897 0.293403 BFGS: 141 16:14:15 -677.415270 0.279440 BFGS: 142 16:14:15 -677.442510 0.264552 BFGS: 143 16:14:16 -677.467772 0.247995 BFGS: 144 16:14:16 -677.491150 0.231305 BFGS: 145 16:14:16 -677.512697 0.213331 BFGS: 146 16:14:16 -677.532478 0.204391 BFGS: 147 16:14:17 -677.550610 0.202364 BFGS: 148 16:14:17 -677.567254 0.200585 BFGS: 149 16:14:17 -677.582593 0.198951 BFGS: 150 16:14:17 -677.596849 0.197731 BFGS: 151 16:14:17 -677.610192 0.196812 BFGS: 152 16:14:18 -677.622805 0.196184 BFGS: 153 16:14:18 -677.634851 0.196597 BFGS: 154 16:14:18 -677.646499 0.197356 BFGS: 155 16:14:18 -677.657829 0.198041 BFGS: 156 16:14:19 -677.668978 0.199011 BFGS: 157 16:14:19 -677.679988 0.200166 BFGS: 158 16:14:19 -677.691020 0.201693 BFGS: 159 16:14:19 -677.702026 0.203015 BFGS: 160 16:14:19 -677.713045 0.204276 BFGS: 161 16:14:20 -677.724107 0.205457 BFGS: 162 16:14:20 -677.735228 0.206511 BFGS: 163 16:14:20 -677.746559 0.207471 BFGS: 164 16:14:20 -677.758124 0.208258 BFGS: 165 16:14:21 -677.770397 0.208942 BFGS: 166 16:14:21 -677.783761 0.210020 BFGS: 167 16:14:21 -677.798323 0.211145 BFGS: 168 16:14:21 -677.814113 0.212259 BFGS: 169 16:14:21 -677.831174 0.213551 BFGS: 170 16:14:22 -677.849526 0.215027 BFGS: 171 16:14:22 -677.869177 0.217268 BFGS: 172 16:14:22 -677.890242 0.220204 BFGS: 173 16:14:22 -677.912719 0.223372 BFGS: 174 16:14:23 -677.936553 0.226587 BFGS: 175 16:14:23 -677.961684 0.230169 BFGS: 176 16:14:23 -677.988107 0.233750 BFGS: 177 16:14:23 -678.015736 0.237554 BFGS: 178 16:14:23 -678.044536 0.241687 BFGS: 179 16:14:24 -678.074566 0.246501 BFGS: 180 16:14:24 -678.105961 0.251916 BFGS: 181 16:14:24 -678.138836 0.257764 BFGS: 182 16:14:24 -678.173145 0.263795 BFGS: 183 16:14:25 -678.208312 0.270973 BFGS: 184 16:14:25 -678.245080 0.280256 BFGS: 185 16:14:25 -678.286011 0.293117 BFGS: 186 16:14:25 -678.334172 0.308978 BFGS: 187 16:14:26 -678.392607 0.327949 BFGS: 188 16:14:26 -678.465882 0.351030 BFGS: 189 16:14:26 -678.562250 0.379138 BFGS: 190 16:14:26 -678.698926 0.440988 BFGS: 191 16:14:26 -678.897678 0.580644 BFGS: 192 16:14:27 -679.156287 0.639642 BFGS: 193 16:14:27 -679.436631 0.580499 BFGS: 194 16:14:27 -679.726329 0.576339 BFGS: 195 16:14:27 -680.047062 0.632535 BFGS: 196 16:14:28 -680.383451 0.666747 BFGS: 197 16:14:28 -680.729252 0.680652 BFGS: 198 16:14:28 -681.059984 0.657192 BFGS: 199 16:14:28 -681.395570 0.649268 BFGS: 200 16:14:29 -681.722630 0.666279 BFGS: 201 16:14:29 -682.038597 0.691105 BFGS: 202 16:14:29 -682.344120 0.715457 BFGS: 203 16:14:29 -682.639452 0.739803 BFGS: 204 16:14:29 -682.924494 0.763288 BFGS: 205 16:14:30 -683.200425 0.784525 BFGS: 206 16:14:30 -683.468495 0.805526 BFGS: 207 16:14:30 -683.729024 0.824510 BFGS: 208 16:14:30 -683.983400 0.841617 BFGS: 209 16:14:31 -684.233303 0.856545 BFGS: 210 16:14:31 -684.476758 0.868958 BFGS: 211 16:14:31 -684.713525 0.879670 BFGS: 212 16:14:31 -684.943836 0.888733 BFGS: 213 16:14:32 -685.167912 0.895838 BFGS: 214 16:14:32 -685.386454 0.902241 BFGS: 215 16:14:32 -685.599839 0.905828 BFGS: 216 16:14:32 -685.808256 0.908299 BFGS: 217 16:14:32 -686.012916 0.907003 BFGS: 218 16:14:33 -686.214307 0.901134 BFGS: 219 16:14:33 -686.412765 0.892301 BFGS: 220 16:14:33 -686.608372 0.879575 BFGS: 221 16:14:33 -686.801876 0.864655 BFGS: 222 16:14:33 -686.993870 0.868603 BFGS: 223 16:14:34 -687.185535 0.883485 BFGS: 224 16:14:34 -687.378331 0.896731 BFGS: 225 16:14:34 -687.572935 0.907403 BFGS: 226 16:14:34 -687.769124 0.943606 BFGS: 227 16:14:34 -687.966736 0.998503 BFGS: 228 16:14:35 -688.165334 1.051645 BFGS: 229 16:14:35 -688.363537 1.102789 BFGS: 230 16:14:35 -688.560555 1.149985 BFGS: 231 16:14:35 -688.755428 1.190090 BFGS: 232 16:14:35 -688.948808 1.231343 BFGS: 233 16:14:36 -689.139759 1.263666 BFGS: 234 16:14:36 -689.328036 1.298886 BFGS: 235 16:14:36 -689.515323 1.324529 BFGS: 236 16:14:36 -689.699223 1.353348 BFGS: 237 16:14:36 -689.884282 1.374990 BFGS: 238 16:14:37 -690.067463 1.399613 BFGS: 239 16:14:37 -690.252197 1.419299 BFGS: 240 16:14:37 -690.436283 1.438153 BFGS: 241 16:14:37 -690.621338 1.454447 BFGS: 242 16:14:37 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BFGS: 9821 16:45:02 -1607.127110 425889.306668 BFGS: 9822 16:45:03 -1607.077019 660261.657012 BFGS: 9823 16:45:03 -1607.032033 535777.498259 BFGS: 9824 16:45:03 -1607.061600 326066.314726 BFGS: 9825 16:45:03 -1607.015189 610132.927869 BFGS: 9826 16:45:03 -1606.977463 737933.131116 BFGS: 9827 16:45:03 -1607.003552 375045.038619 BFGS: 9828 16:45:03 -1606.991391 98257.346553 BFGS: 9829 16:45:04 -1607.043266 152348.486524 BFGS: 9830 16:45:04 -1606.352473 1279116.761598 BFGS: 9831 16:45:04 -1606.644990 1252628.116737 BFGS: 9832 16:45:04 -1606.712218 1349755.885686 BFGS: 9833 16:45:04 -1606.848004 1097816.560797 BFGS: 9834 16:45:04 -1606.861634 780581.067487 BFGS: 9835 16:45:04 -1606.937789 668931.220666 BFGS: 9836 16:45:05 -1606.989065 815585.930200 BFGS: 9837 16:45:05 -1607.002920 795290.893396 BFGS: 9838 16:45:05 -1607.083216 125632.870114 BFGS: 9839 16:45:05 -1606.931099 540283.322086 BFGS: 9840 16:45:05 -1607.001836 674158.629324 BFGS: 9841 16:45:06 -1607.010714 625076.859589 BFGS: 9842 16:45:06 -1607.023002 390307.365654 BFGS: 9843 16:45:06 -1607.030352 271711.834572 BFGS: 9844 16:45:06 -1607.028886 606411.400529 BFGS: 9845 16:45:06 -1607.048661 718219.952507 BFGS: 9846 16:45:06 -1607.008052 751701.459912 BFGS: 9847 16:45:07 -1607.046475 173605.294486 BFGS: 9848 16:45:07 -1607.030920 138262.834091 BFGS: 9849 16:45:07 -1607.047456 315464.221106 BFGS: 9850 16:45:07 -1606.994285 453781.726026 BFGS: 9851 16:45:07 -1607.019882 143890.392289 BFGS: 9852 16:45:07 -1607.003042 148324.313654 BFGS: 9853 16:45:08 -1606.967308 190933.087148 BFGS: 9854 16:45:08 -1606.799585 224522.674137 BFGS: 9855 16:45:08 -1606.867652 210674.161590 BFGS: 9856 16:45:08 -1606.867901 195851.543795 BFGS: 9857 16:45:08 -1606.893143 320036.923007 BFGS: 9858 16:45:08 -1606.965292 357564.617940 BFGS: 9859 16:45:09 -1606.991913 420938.936174 BFGS: 9860 16:45:09 -1607.041742 155002.871957 BFGS: 9861 16:45:09 -1607.051384 225286.284725 BFGS: 9862 16:45:09 -1607.046914 31770.335666 BFGS: 9863 16:45:09 -1607.056365 180148.770396 BFGS: 9864 16:45:09 -1606.990719 502811.880891 BFGS: 9865 16:45:09 -1607.019285 470770.845869 BFGS: 9866 16:45:10 -1606.906868 365633.433305 BFGS: 9867 16:45:10 -1606.694776 380258.303481 BFGS: 9868 16:45:10 -1606.857552 453222.876863 BFGS: 9869 16:45:10 -1606.938846 614628.647309 BFGS: 9870 16:45:10 -1606.987813 226337.775985 BFGS: 9871 16:45:10 -1607.006641 216763.386529 BFGS: 9872 16:45:10 -1606.889299 573691.577377 BFGS: 9873 16:45:11 -1606.987859 758093.131441 BFGS: 9874 16:45:11 -1607.023594 800841.979573 BFGS: 9875 16:45:11 -1607.074731 637307.873903 BFGS: 9876 16:45:11 -1606.964692 1265710.280512 BFGS: 9877 16:45:11 -1607.067623 1525421.904571 BFGS: 9878 16:45:11 -1607.085477 859031.610547 BFGS: 9879 16:45:12 -1607.024209 426657.670317 BFGS: 9880 16:45:12 -1606.951990 347697.272738 BFGS: 9881 16:45:12 -1606.954461 270472.029712 BFGS: 9882 16:45:12 -1607.059376 80092.576714 BFGS: 9883 16:45:12 -1607.001914 42867.929215 BFGS: 9884 16:45:12 -1607.041149 106428.106751 BFGS: 9885 16:45:13 -1607.082729 191987.746213 BFGS: 9886 16:45:13 -1607.067947 152756.684260 BFGS: 9887 16:45:13 -1607.036990 381428.716605 BFGS: 9888 16:45:13 -1607.028682 581104.997702 BFGS: 9889 16:45:13 -1607.048728 534075.942272 BFGS: 9890 16:45:14 -1606.981180 334171.045632 BFGS: 9891 16:45:14 -1606.863400 385798.529051 BFGS: 9892 16:45:14 -1606.868645 876921.922930 BFGS: 9893 16:45:14 -1606.934497 872264.693902 BFGS: 9894 16:45:14 -1606.991581 585686.619486 BFGS: 9895 16:45:14 -1607.001463 763588.115424 BFGS: 9896 16:45:15 -1607.023020 627213.681443 BFGS: 9897 16:45:15 -1606.976016 227181.808308 BFGS: 9898 16:45:15 -1606.783417 511631.594714 BFGS: 9899 16:45:15 -1606.875600 970900.896193 BFGS: 9900 16:45:15 -1606.909734 712458.186500 BFGS: 9901 16:45:15 -1606.955447 873829.429201 BFGS: 9902 16:45:16 -1606.974339 778558.673844 BFGS: 9903 16:45:16 -1607.041699 204918.762066 BFGS: 9904 16:45:16 -1607.053675 242905.360219 BFGS: 9905 16:45:16 -1607.096977 274838.548109 BFGS: 9906 16:45:16 -1607.107324 206237.056677 BFGS: 9907 16:45:16 -1607.090552 369487.519665 BFGS: 9908 16:45:17 -1607.114937 369803.812539 BFGS: 9909 16:45:17 -1607.102635 347342.966839 BFGS: 9910 16:45:17 -1607.104175 247370.120675 BFGS: 9911 16:45:17 -1607.106648 446192.713310 BFGS: 9912 16:45:17 -1607.106545 347005.585734 BFGS: 9913 16:45:17 -1607.085329 288328.939082 BFGS: 9914 16:45:18 -1607.080859 238880.961496 BFGS: 9915 16:45:18 -1607.071702 427424.168754 BFGS: 9916 16:45:18 -1607.085508 60620.166587 BFGS: 9917 16:45:18 -1607.104511 73969.924148 BFGS: 9918 16:45:18 -1607.068912 176815.893708 BFGS: 9919 16:45:18 -1607.079216 112236.229044 BFGS: 9920 16:45:18 -1607.074626 126894.920079 BFGS: 9921 16:45:19 -1607.061517 260196.730261 BFGS: 9922 16:45:19 -1607.088301 277540.357745 BFGS: 9923 16:45:19 -1606.798990 1349657.194124 BFGS: 9924 16:45:19 -1606.960040 827130.971023 BFGS: 9925 16:45:19 -1607.021812 589379.556752 BFGS: 9926 16:45:19 -1607.028123 715362.667673 BFGS: 9927 16:45:20 -1607.084992 830171.123418 BFGS: 9928 16:45:20 -1607.086260 800606.858844 BFGS: 9929 16:45:20 -1607.041267 238861.673351 BFGS: 9930 16:45:20 -1607.066756 315201.330556 BFGS: 9931 16:45:20 -1606.948930 585052.735601 BFGS: 9932 16:45:20 -1606.984516 582954.001373 BFGS: 9933 16:45:21 -1607.086648 327590.970871 BFGS: 9934 16:45:21 -1607.007658 856075.873622 BFGS: 9935 16:45:21 -1607.045157 713383.224354 BFGS: 9936 16:45:21 -1607.062032 448955.035749 BFGS: 9937 16:45:21 -1607.051780 332985.811801 BFGS: 9938 16:45:21 -1607.035454 669127.814178 BFGS: 9939 16:45:22 -1607.100888 319197.477660 BFGS: 9940 16:45:22 -1606.993301 94597.954654 BFGS: 9941 16:45:22 -1607.028379 261306.786772 BFGS: 9942 16:45:22 -1606.831933 490396.246553 BFGS: 9943 16:45:22 -1606.958651 440688.500899 BFGS: 9944 16:45:22 -1606.907096 119205.866982 BFGS: 9945 16:45:23 -1607.019752 199594.655413 BFGS: 9946 16:45:23 -1607.031564 473074.111620 BFGS: 9947 16:45:23 -1607.051273 440380.752454 BFGS: 9948 16:45:23 -1606.990629 348477.930576 BFGS: 9949 16:45:23 -1607.023066 483685.333280 BFGS: 9950 16:45:24 -1607.034318 599563.233407 BFGS: 9951 16:45:24 -1607.060034 238681.597071 BFGS: 9952 16:45:24 -1607.042936 586149.299137 BFGS: 9953 16:45:24 -1607.031653 593585.595010 BFGS: 9954 16:45:24 -1607.067424 415147.893708 BFGS: 9955 16:45:24 -1606.923625 622841.851205 BFGS: 9956 16:45:25 -1606.970440 962857.727878 BFGS: 9957 16:45:25 -1606.992355 688667.367025 BFGS: 9958 16:45:25 -1606.932465 638490.313959 BFGS: 9959 16:45:25 -1606.959684 815281.398002 BFGS: 9960 16:45:26 -1607.013317 593327.115848 BFGS: 9961 16:45:26 -1607.053512 220944.796920 BFGS: 9962 16:45:26 -1607.004237 390849.458274 BFGS: 9963 16:45:26 -1607.069447 575115.205954 BFGS: 9964 16:45:26 -1606.903145 367154.510110 BFGS: 9965 16:45:26 -1606.981161 376392.243159 BFGS: 9966 16:45:26 -1606.944434 416619.142901 BFGS: 9967 16:45:27 -1606.947801 181333.268521 BFGS: 9968 16:45:27 -1606.846892 539579.099987 BFGS: 9969 16:45:27 -1606.883859 811618.532142 BFGS: 9970 16:45:27 -1606.949635 698280.239142 BFGS: 9971 16:45:27 -1606.916300 676853.359992 BFGS: 9972 16:45:27 -1607.014648 308274.846097 BFGS: 9973 16:45:27 -1606.997874 290334.031967 BFGS: 9974 16:45:27 -1607.030002 305450.196231 BFGS: 9975 16:45:27 -1607.034939 304218.263974 BFGS: 9976 16:45:27 -1607.057233 164235.059535 BFGS: 9977 16:45:27 -1607.104017 373806.182912 BFGS: 9978 16:45:27 -1607.073870 291581.146515 BFGS: 9979 16:45:27 -1607.079920 274873.321740 BFGS: 9980 16:45:28 -1606.993771 336262.736124 BFGS: 9981 16:45:28 -1607.020109 215186.003806 BFGS: 9982 16:45:28 -1606.980479 220347.179980 BFGS: 9983 16:45:28 -1607.018647 286798.932160 BFGS: 9984 16:45:28 -1606.987296 456176.230061 BFGS: 9985 16:45:28 -1606.978304 453565.475297 BFGS: 9986 16:45:28 -1607.041510 468080.110401 BFGS: 9987 16:45:29 -1607.057184 376542.013429 BFGS: 9988 16:45:29 -1607.035365 109787.552839 BFGS: 9989 16:45:29 -1607.056184 259278.122253 BFGS: 9990 16:45:29 -1607.061212 194734.161758 BFGS: 9991 16:45:29 -1607.062883 459553.993709 BFGS: 9992 16:45:29 -1607.021526 229821.644995 BFGS: 9993 16:45:29 -1607.025930 57984.531574 BFGS: 9994 16:45:29 -1607.046609 152452.891681 BFGS: 9995 16:45:30 -1607.057551 211644.046386 BFGS: 9996 16:45:30 -1607.061405 149715.538642 BFGS: 9997 16:45:30 -1606.974433 491808.237853 BFGS: 9998 16:45:30 -1607.022533 419490.310293 BFGS: 9999 16:45:30 -1607.019035 230765.517471 BFGS: 10000 16:45:30 -1607.020319 359803.227630 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 265748.6020593037 eV/Angstrom Maximum stress component: 0.18871592225014983 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 = [[3.84011555e-01 8.56857359e-02 8.46173499e-01] [6.15988445e-01 9.14314264e-01 1.53826501e-01] [4.55270360e-01 8.08216372e-01 1.96760964e-03] [5.44729640e-01 1.91783628e-01 9.98032390e-01] [8.60686021e-01 1.85887330e-01 3.11974977e-01] [1.39313979e-01 8.14112670e-01 6.88025023e-01] [9.10424863e-01 8.60874581e-01 2.24343854e-01] [8.95751375e-02 1.39125419e-01 7.75656146e-01] [6.92063170e-01 8.67342788e-01 8.02867499e-01] [3.07936830e-01 1.32657212e-01 1.97132501e-01] [3.90861248e-01 1.42169967e-01 6.23699223e-01] [6.09138752e-01 8.57830033e-01 3.76300777e-01] [4.93540806e-01 8.98697856e-01 6.95661325e-01] [5.06459194e-01 1.01302144e-01 3.04338675e-01] [5.59337249e-01 7.52068595e-01 6.06812744e-01] [4.40662751e-01 2.47931405e-01 3.93187256e-01] [8.15085296e-01 6.44906716e-01 7.06206042e-01] [1.84914704e-01 3.55093284e-01 2.93793958e-01] [9.29028559e-02 9.37168053e-01 8.91839687e-01] [9.07097144e-01 6.28319472e-02 1.08160313e-01] [7.49889153e-01 8.92300747e-01 4.01827748e-02] [2.50110847e-01 1.07699253e-01 9.59817225e-01] [6.39039719e-03 2.86394715e-01 4.14005153e-01] [9.93609603e-01 7.13605285e-01 5.85994847e-01] [7.12832197e-01 2.03945620e-02 2.41134006e-01] [2.87167803e-01 9.79605438e-01 7.58865994e-01] [9.82114763e-01 9.65847857e-01 3.22975597e-01] [1.78852370e-02 3.41521428e-02 6.77024403e-01] [3.18510488e-02 6.63889562e-01 2.11037006e-01] [9.68148951e-01 3.36110438e-01 7.88962994e-01] [4.15850328e-01 4.16040216e-01 1.72958575e-01] [5.84149672e-01 5.83959784e-01 8.27041425e-01] [5.92530942e-01 9.00591165e-01 4.99401282e-01] [4.07469058e-01 9.94088352e-02 5.00598718e-01] [5.99209525e-02 7.79257937e-01 4.11359383e-01] [9.40079047e-01 2.20742063e-01 5.88640617e-01] [8.95940840e-01 2.38614478e-01 1.70301748e-01] [1.04059160e-01 7.61385522e-01 8.29698252e-01] [1.18267131e-01 8.01828012e-01 9.40505024e-03] [8.81732869e-01 1.98171988e-01 9.90594950e-01] [1.87661811e-01 3.35848333e-01 8.95706551e-01] [8.12338189e-01 6.64151667e-01 1.04293449e-01] [4.25664294e-01 7.39499048e-01 8.63836098e-01] [5.74335706e-01 2.60500952e-01 1.36163902e-01] [2.89116273e-01 4.57765605e-01 7.87974533e-01] [7.10883727e-01 5.42234395e-01 2.12025467e-01] [4.65407699e-01 3.61790164e-01 7.15446750e-01] [5.34592301e-01 6.38209836e-01 2.84553250e-01] [9.74280865e-01 5.15062029e-01 5.75331893e-02] [2.57191352e-02 4.84937971e-01 9.42466811e-01] [4.63183703e-01 5.55243981e-01 4.52684650e-02] [5.36816297e-01 4.44756019e-01 9.54731535e-01] [6.64637049e-01 3.29765733e-02 5.93502195e-01] [3.35362951e-01 9.67023427e-01 4.06497805e-01] [6.73866208e-01 4.39333150e-01 4.11468200e-01] [3.26133792e-01 5.60666850e-01 5.88531800e-01] [6.80356818e-01 9.68038164e-02 4.22010243e-01] [3.19643182e-01 9.03196184e-01 5.77989757e-01] [1.60832683e-01 1.33932703e-01 3.52257975e-01] [8.39167317e-01 8.66067297e-01 6.47742025e-01] [4.70535549e-01 6.02589444e-01 7.02466663e-01] [5.29464451e-01 3.97410556e-01 2.97533337e-01] [7.00724783e-01 3.89125185e-01 6.11625325e-01] [2.99275217e-01 6.10874815e-01 3.88374675e-01] [2.87372001e-01 7.93089906e-01 1.21498711e-01] [7.12627999e-01 2.06910094e-01 8.78501289e-01] [1.04886017e-01 4.34419052e-01 1.72867499e-01] [8.95113983e-01 5.65580948e-01 8.27132501e-01] [7.58404691e-01 7.23532497e-01 4.89680321e-01] [2.41595309e-01 2.76467503e-01 5.10319679e-01] [2.18936194e-01 3.02496780e-01 5.63852822e-02] [7.81063806e-01 6.97503220e-01 9.43614718e-01] [2.17875465e-01 3.03050530e-01 5.59173891e-02] [7.82124535e-01 6.96949470e-01 9.44082611e-01] [2.17861959e-01 3.03036395e-01 5.59246596e-02] [7.82138041e-01 6.96963605e-01 9.44075340e-01] [3.06661289e-01 8.57069431e-01 2.67997711e-01] [6.93338711e-01 1.42930569e-01 7.32002289e-01] [6.93338521e-01 1.42930482e-01 7.32002222e-01] [3.06661479e-01 8.57069518e-01 2.67997778e-01] [3.04515147e-01 8.55963586e-01 2.67295047e-01] [6.95484853e-01 1.44036414e-01 7.32704953e-01] [9.99498750e-01 9.99968585e-01 4.99970854e-01] [5.01249846e-04 3.14148729e-05 5.00029146e-01] [9.99997574e-01 9.99994815e-01 4.99999660e-01] [2.42637463e-06 5.18454832e-06 5.00000340e-01] [6.93338896e-01 1.42930538e-01 7.32002206e-01] [3.06661104e-01 8.57069462e-01 2.67997794e-01] [3.06666181e-01 8.57071883e-01 2.67999431e-01] [6.93333819e-01 1.42928117e-01 7.32000569e-01] [7.52242773e-01 4.31208149e-01 2.47259173e-01] [2.47757227e-01 5.68791851e-01 7.52740827e-01] [2.49566607e-01 5.67739090e-01 7.54326447e-01] [7.50433393e-01 4.32260910e-01 2.45673553e-01] [9.99852766e-01 4.99945039e-01 4.99925699e-01] [1.47234275e-04 5.00054961e-01 5.00074301e-01] [1.38821085e-06 5.00000582e-01 5.00000702e-01] [9.99998612e-01 4.99999418e-01 4.99999298e-01] [9.99856921e-01 4.99932929e-01 4.99925691e-01] [1.43078508e-04 5.00067071e-01 5.00074309e-01] [4.90271317e-01 3.49252231e-01 3.32050866e-01] [5.09728683e-01 6.50747769e-01 6.67949134e-01] [2.18940795e-01 3.02499223e-01 5.63849338e-02] [7.81059205e-01 6.97500777e-01 9.43615066e-01] [7.81059206e-01 6.97500776e-01 9.43615067e-01] [2.18940794e-01 3.02499224e-01 5.63849335e-02] [7.79926852e-01 6.98073753e-01 9.43106435e-01] [2.20073148e-01 3.01926247e-01 5.68935647e-02] [1.18550611e-01 8.01937130e-01 9.44623776e-03] [8.81449389e-01 1.98062870e-01 9.90553762e-01]] cellpar = Cell([[6.00243169021398, 0.43113682523485225, 0.4344867527710629], [-1.7109897769884175, 8.336783518260733, 2.0096208105598135], [-1.009461112651182, -0.35855708667711184, 15.40108965410295]]) forces = [[ 4.61950310e-02 -9.22691343e-01 7.54785049e-01] [-4.61950310e-02 9.22691343e-01 -7.54785049e-01] [ 1.30218287e+00 -5.36110639e-01 1.50221148e+00] [-1.30218287e+00 5.36110639e-01 -1.50221148e+00] [-8.96990573e-01 -8.62751059e-01 -1.27277389e+00] [ 8.96990573e-01 8.62751059e-01 1.27277389e+00] [ 2.83860011e+00 4.02527436e-02 -4.96733589e-01] [-2.83860011e+00 -4.02527436e-02 4.96733589e-01] [ 5.85010577e-01 -1.44400826e+00 5.11811618e-01] [-5.85010577e-01 1.44400826e+00 -5.11811618e-01] [ 7.32692785e-01 7.98919330e-02 -1.36762913e+00] [-7.32692785e-01 -7.98919330e-02 1.36762913e+00] [-6.37963326e-01 2.74807819e-01 -1.79336833e+00] [ 6.37963326e-01 -2.74807819e-01 1.79336833e+00] [-7.65405658e-01 -1.86369416e-01 -3.67203549e-01] [ 7.65405658e-01 1.86369416e-01 3.67203549e-01] [ 1.02394879e+00 3.95519511e-01 1.79185681e-01] [-1.02394879e+00 -3.95519511e-01 -1.79185681e-01] [ 4.13468166e-01 2.89031621e-01 -2.39383859e-01] [-4.13468166e-01 -2.89031621e-01 2.39383859e-01] [ 1.25308305e+00 1.24543828e+00 -1.07111807e+00] [-1.25308305e+00 -1.24543828e+00 1.07111807e+00] [ 1.34864118e-01 2.00299240e+00 -8.32313182e-01] [-1.34864118e-01 -2.00299240e+00 8.32313182e-01] [ 3.31089658e-01 -1.65719834e-01 1.48900862e+00] [-3.31089658e-01 1.65719834e-01 -1.48900862e+00] [-9.73914465e-01 -5.65956994e-01 6.46452989e-01] [ 9.73914465e-01 5.65956994e-01 -6.46452989e-01] [-1.59677257e+00 -3.63018870e-01 -7.50136673e-01] [ 1.59677257e+00 3.63018870e-01 7.50136673e-01] [-7.46538612e-01 1.30693559e+00 4.18668262e-01] [ 7.46538612e-01 -1.30693559e+00 -4.18668262e-01] [ 7.70737722e-01 -2.26557282e+00 1.28992624e+00] [-7.70737722e-01 2.26557282e+00 -1.28992624e+00] [-3.42111735e-01 1.96504832e+00 -8.46952817e-01] [ 3.42111735e-01 -1.96504832e+00 8.46952817e-01] [ 8.81389805e-01 8.25602199e-01 -3.88004726e-01] [-8.81389805e-01 -8.25602199e-01 3.88004726e-01] [ 5.99339485e+01 -1.80347399e+02 1.30956658e+02] [-5.99339485e+01 1.80347399e+02 -1.30956658e+02] [ 2.03379854e+00 1.14446397e+00 -4.04378792e-01] [-2.03379854e+00 -1.14446397e+00 4.04378792e-01] [ 3.33705936e-01 1.47489069e+00 -7.38671688e-01] [-3.33705936e-01 -1.47489069e+00 7.38671688e-01] [-1.76003112e+00 -2.51518760e-02 -4.30695765e-01] [ 1.76003112e+00 2.51518760e-02 4.30695765e-01] [ 7.02048350e-01 1.17504625e+00 1.90272676e+00] [-7.02048350e-01 -1.17504625e+00 -1.90272676e+00] [ 4.11845308e-01 -1.77585060e+00 -5.28788931e-01] [-4.11845308e-01 1.77585060e+00 5.28788931e-01] [-1.49643025e+00 3.09746645e-01 -1.58054993e+00] [ 1.49643025e+00 -3.09746645e-01 1.58054993e+00] [-1.92079692e+00 -9.72231813e-01 4.47460939e-01] [ 1.92079692e+00 9.72231813e-01 -4.47460939e-01] [ 2.07639645e+00 -4.78619386e-01 1.71283299e+00] [-2.07639645e+00 4.78619386e-01 -1.71283299e+00] [-1.19833072e-01 1.80316396e+00 -5.63103597e-01] [ 1.19833072e-01 -1.80316396e+00 5.63103597e-01] [ 4.53374469e-01 8.93967533e-01 -5.94364790e-01] [-4.53374469e-01 -8.93967533e-01 5.94364790e-01] [ 2.44253675e-01 1.13292759e+00 -1.24335663e+00] [-2.44253675e-01 -1.13292759e+00 1.24335663e+00] [-2.31164085e+00 -6.86324687e-01 1.69341106e+00] [ 2.31164085e+00 6.86324687e-01 -1.69341106e+00] [-7.97022912e-01 2.90794752e-01 1.39535910e+00] [ 7.97022912e-01 -2.90794752e-01 -1.39535910e+00] [ 1.54895962e+00 -5.48935237e-01 1.97689883e+00] [-1.54895962e+00 5.48935237e-01 -1.97689883e+00] [ 1.53881317e+00 -1.88301843e+00 8.22558684e-01] [-1.53881317e+00 1.88301843e+00 -8.22558684e-01] [-9.53615705e+02 1.03891181e+03 -3.79653994e+02] [ 9.53615705e+02 -1.03891181e+03 3.79653994e+02] [-6.77687653e+02 1.63107029e+01 -4.87670259e+02] [ 6.77687653e+02 -1.63107029e+01 4.87670259e+02] [ 7.57595364e+02 -3.92286442e+01 4.32370330e+02] [-7.57595364e+02 3.92286442e+01 -4.32370330e+02] [ 4.51339615e+03 3.85628854e+03 9.23757111e+03] [-4.51339615e+03 -3.85628854e+03 -9.23757111e+03] [-6.74017405e+02 1.42349504e+04 1.84500069e+04] [ 6.74017405e+02 -1.42349504e+04 -1.84500069e+04] [ 4.57979169e+00 6.79689874e+01 -3.17101109e+01] [-4.57979169e+00 -6.79689874e+01 3.17101109e+01] [ 3.68344833e+00 3.65690537e+01 -5.54307868e+00] [-3.68344833e+00 -3.65690537e+01 5.54307868e+00] [ 3.31321932e+02 -1.44023657e+01 1.84732954e+02] [-3.31321932e+02 1.44023657e+01 -1.84732954e+02] [ 5.26980300e+03 -9.73841136e+03 -9.25064211e+03] [-5.26980300e+03 9.73841136e+03 9.25064211e+03] [ 7.82582247e+01 5.71992231e+02 -8.45739934e+00] [-7.82582247e+01 -5.71992231e+02 8.45739934e+00] [-7.32322190e+00 3.66779832e+01 1.27519143e+01] [ 7.32322190e+00 -3.66779832e+01 -1.27519143e+01] [-6.87474585e+00 3.51539090e+01 1.10751579e+01] [ 6.87474585e+00 -3.51539090e+01 -1.10751579e+01] [-1.39677983e+03 -3.74376267e+02 -5.60470244e+03] [ 1.39677983e+03 3.74376267e+02 5.60470244e+03] [-1.89744158e+03 5.04138899e+02 7.86448775e+02] [ 1.89744158e+03 -5.04138899e+02 -7.86448775e+02] [ 1.32172893e+03 1.16236009e+02 5.71211537e+03] [-1.32172893e+03 -1.16236009e+02 -5.71211537e+03] [ 4.41720051e-01 -9.37544929e-01 -4.74745756e-01] [-4.41720051e-01 9.37544929e-01 4.74745756e-01] [ 1.24532039e+05 -2.20231004e+05 -2.65302104e+05] [-1.24532039e+05 2.20231004e+05 2.65302104e+05] [ 1.23650061e+05 -2.19203825e+05 -2.65748602e+05] [-1.23650061e+05 2.19203825e+05 2.65748602e+05] [ 7.91956431e+00 -8.35667645e+00 1.43689306e+01] [-7.91956431e+00 8.35667645e+00 -1.43689306e+01] [-6.33085030e+01 1.80826654e+02 -1.32442097e+02] [ 6.33085030e+01 -1.80826654e+02 1.32442097e+02]] stress = [ 0.11533229 0.18871592 -0.05062472 0.01615428 0.06568422 0.08190889] energy per atom = -14.609275630815203 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.