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: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== 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 15:52:24 -367.755721 3.113495 BFGS: 1 15:52:24 -371.986297 3.057114 BFGS: 2 15:52:24 -375.431767 3.017774 BFGS: 3 15:52:25 -377.974279 2.989177 BFGS: 4 15:52:26 -379.875226 2.962566 BFGS: 5 15:52:27 -381.349572 2.946184 BFGS: 6 15:52:28 -382.568993 2.931346 BFGS: 7 15:52:29 -383.635668 2.921586 BFGS: 8 15:52:30 -384.615327 2.920468 BFGS: 9 15:52:30 -385.558542 2.932038 BFGS: 10 15:52:31 -386.509434 2.959109 BFGS: 11 15:52:31 -387.575222 2.989159 BFGS: 12 15:52:32 -388.854601 3.022782 BFGS: 13 15:52:33 -390.410096 3.062484 BFGS: 14 15:52:35 -392.293629 3.109037 BFGS: 15 15:52:36 -394.376151 3.152577 BFGS: 16 15:52:37 -396.579523 3.201197 BFGS: 17 15:52:38 -398.912703 3.307430 BFGS: 18 15:52:38 -401.345393 3.495460 BFGS: 19 15:52:39 -403.850335 3.688138 BFGS: 20 15:52:39 -406.427012 3.845331 BFGS: 21 15:52:40 -409.054884 3.940219 BFGS: 22 15:52:41 -411.728865 3.966840 BFGS: 23 15:52:41 -414.442541 3.918192 BFGS: 24 15:52:43 -417.127493 3.846067 BFGS: 25 15:52:44 -419.741510 3.712010 BFGS: 26 15:52:45 -422.285193 3.776678 BFGS: 27 15:52:45 -424.739887 3.840955 BFGS: 28 15:52:46 -427.118341 3.907877 BFGS: 29 15:52:46 -429.332365 3.976033 BFGS: 30 15:52:46 -431.143117 4.034566 BFGS: 31 15:52:47 -432.611134 4.082898 BFGS: 32 15:52:47 -433.811681 4.124061 BFGS: 33 15:52:48 -434.812520 4.158425 BFGS: 34 15:52:48 -435.679420 4.186327 BFGS: 35 15:52:48 -436.466054 4.210674 BFGS: 36 15:52:48 -437.207916 4.232596 BFGS: 37 15:52:48 -437.926526 4.254303 BFGS: 38 15:52:49 -438.636655 4.273924 BFGS: 39 15:52:49 -439.344443 4.293378 BFGS: 40 15:52:49 -440.051591 4.312105 BFGS: 41 15:52:50 -440.759142 4.330759 BFGS: 42 15:52:50 -441.469109 4.348676 BFGS: 43 15:52:50 -442.180530 4.365819 BFGS: 44 15:52:50 -442.898877 4.381255 BFGS: 45 15:52:50 -443.630265 4.396112 BFGS: 46 15:52:51 -444.391979 4.411070 BFGS: 47 15:52:51 -445.080126 4.423326 BFGS: 48 15:52:51 -445.754928 4.436965 BFGS: 49 15:52:51 -446.427090 4.451021 BFGS: 50 15:52:52 -447.100101 4.465772 BFGS: 51 15:52:52 -447.775141 4.481983 BFGS: 52 15:52:52 -448.466427 4.499422 BFGS: 53 15:52:53 -449.200538 4.518059 BFGS: 54 15:52:53 -449.993832 4.536788 BFGS: 55 15:52:53 -450.853252 4.559064 BFGS: 56 15:52:54 -451.783557 4.581782 BFGS: 57 15:52:54 -452.823494 4.605204 BFGS: 58 15:52:54 -453.936313 4.628592 BFGS: 59 15:52:55 -455.181816 4.655345 BFGS: 60 15:52:55 -456.444960 4.671755 BFGS: 61 15:52:56 -457.802424 4.672873 BFGS: 62 15:52:56 -459.312354 4.668043 BFGS: 63 15:52:56 -460.625249 4.725820 BFGS: 64 15:52:56 -461.842522 4.728601 BFGS: 65 15:52:57 -462.913633 4.740264 BFGS: 66 15:52:57 -464.030012 4.738946 BFGS: 67 15:52:57 -464.950658 4.745037 BFGS: 68 15:52:57 -465.839448 4.752514 BFGS: 69 15:52:58 -466.739133 4.758598 BFGS: 70 15:52:58 -467.652189 4.764542 BFGS: 71 15:52:58 -468.570092 4.769493 BFGS: 72 15:52:58 -469.487206 4.772774 BFGS: 73 15:52:59 -470.401937 4.772700 BFGS: 74 15:52:59 -471.316089 4.770684 BFGS: 75 15:52:59 -472.228876 4.765871 BFGS: 76 15:52:59 -473.140621 4.757496 BFGS: 77 15:53:00 -474.045775 4.746028 BFGS: 78 15:53:00 -474.946938 4.735923 BFGS: 79 15:53:00 -475.840935 4.722847 BFGS: 80 15:53:01 -476.727281 4.706624 BFGS: 81 15:53:01 -477.603130 4.684716 BFGS: 82 15:53:01 -478.453233 4.658260 BFGS: 83 15:53:01 -479.350947 4.628821 BFGS: 84 15:53:02 -480.314784 4.609252 BFGS: 85 15:53:02 -481.334895 4.592792 BFGS: 86 15:53:02 -482.309264 4.563107 BFGS: 87 15:53:02 -483.265652 4.530475 BFGS: 88 15:53:02 -484.213901 4.496696 BFGS: 89 15:53:03 -485.167427 4.459061 BFGS: 90 15:53:03 -486.129131 4.418331 BFGS: 91 15:53:03 -487.089791 4.382529 BFGS: 92 15:53:03 -488.027981 4.427451 BFGS: 93 15:53:03 -488.952487 4.460336 BFGS: 94 15:53:04 -489.852982 5.083120 BFGS: 95 15:53:04 -490.727044 4.532760 BFGS: 96 15:53:05 -491.606525 7.640525 BFGS: 97 15:53:05 -492.445438 10.568715 BFGS: 98 15:53:05 -493.266415 8.892127 BFGS: 99 15:53:05 -493.890634 662.949462 BFGS: 100 15:53:06 -494.712410 1053.813454 BFGS: 101 15:53:06 -495.567955 2277.668060 BFGS: 102 15:53:06 -496.357634 1470.791429 BFGS: 103 15:53:07 -497.177027 1015.730840 BFGS: 104 15:53:07 -497.967607 976.861742 BFGS: 105 15:53:07 -498.754765 990.803193 BFGS: 106 15:53:08 -499.543594 1022.730171 BFGS: 107 15:53:08 -500.339724 1054.676788 BFGS: 108 15:53:08 -501.144303 1088.520800 BFGS: 109 15:53:08 -501.957701 1123.621682 BFGS: 110 15:53:08 -502.780841 1163.754304 BFGS: 111 15:53:08 -503.614812 1204.639565 BFGS: 112 15:53:08 -504.459827 1258.213532 BFGS: 113 15:53:09 -505.313641 1317.592721 BFGS: 114 15:53:09 -506.171505 1384.589685 BFGS: 115 15:53:09 -507.030710 1414.629316 BFGS: 116 15:53:09 -507.891775 1453.061555 BFGS: 117 15:53:09 -508.756404 1434.123317 BFGS: 118 15:53:09 -509.629759 1479.668817 BFGS: 119 15:53:09 -510.502171 1412.269753 BFGS: 120 15:53:09 -511.371968 1057.160002 BFGS: 121 15:53:09 -512.251014 619.575271 BFGS: 122 15:53:09 -513.147972 447.983165 BFGS: 123 15:53:09 -514.055151 406.848927 BFGS: 124 15:53:10 -514.966615 369.801470 BFGS: 125 15:53:10 -515.881389 313.839006 BFGS: 126 15:53:10 -516.795978 340.499380 BFGS: 127 15:53:10 -517.713840 174.803918 BFGS: 128 15:53:10 -518.632110 370.262337 BFGS: 129 15:53:10 -519.549909 468.075106 BFGS: 130 15:53:10 -520.471876 333.033559 BFGS: 131 15:53:10 -521.394856 770.463453 BFGS: 132 15:53:10 -522.322080 677.097237 BFGS: 133 15:53:10 -523.252244 809.824938 Minimization stalled after 134 steps. Maximum force component: 729.9328461698974 eV/Angstrom Maximum stress component: 0.32606132745289695 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 = [[3.85865716e-01 1.14931282e-01 8.01501229e-01] [6.14134284e-01 8.85068718e-01 1.98498771e-01] [3.73431390e-01 8.11217160e-01 5.89979998e-02] [6.26568610e-01 1.88782840e-01 9.41002000e-01] [9.31284717e-01 2.91261208e-01 1.98814713e-01] [6.87152834e-02 7.08738792e-01 8.01185287e-01] [2.54694557e-03 1.37057914e-01 2.49380020e-01] [9.97453054e-01 8.62942086e-01 7.50619980e-01] [5.86394057e-01 6.65078614e-01 7.71916957e-01] [4.13605943e-01 3.34921386e-01 2.28083043e-01] [3.38723007e-01 3.48073721e-01 6.07381416e-01] [6.61276993e-01 6.51926279e-01 3.92618584e-01] [5.98503416e-01 1.54957628e-01 7.57207377e-01] [4.01496584e-01 8.45042372e-01 2.42792623e-01] [4.47327299e-01 8.03835700e-01 6.20313346e-01] [5.52672701e-01 1.96164300e-01 3.79686654e-01] [7.27118658e-01 5.88973613e-01 6.36815861e-01] [2.72881342e-01 4.11026387e-01 3.63184139e-01] [1.94270476e-01 8.98860916e-01 8.01956258e-01] [8.05729524e-01 1.01139084e-01 1.98043742e-01] [3.53572751e-01 9.64341707e-01 8.30124418e-01] [6.46427249e-01 3.56582933e-02 1.69875582e-01] [1.87415776e-02 4.46006491e-01 3.72079193e-01] [9.81258422e-01 5.53993509e-01 6.27920807e-01] [8.05729000e-01 1.01138451e-01 1.98043523e-01] [1.94271000e-01 8.98861549e-01 8.01956477e-01] [7.03159546e-02 9.40032086e-01 3.47743144e-01] [9.29684045e-01 5.99679144e-02 6.52256856e-01] [8.64697580e-01 6.04847281e-01 2.19420146e-01] [1.35302420e-01 3.95152719e-01 7.80579854e-01] [1.72144410e-01 4.26142713e-01 2.65051371e-01] [8.27855590e-01 5.73857287e-01 7.34948629e-01] [7.42907732e-01 9.07920398e-01 4.03974972e-01] [2.57092268e-01 9.20796016e-02 5.96025028e-01] [7.14548186e-01 7.58234357e-01 4.13323986e-01] [2.85451814e-01 2.41765643e-01 5.86676014e-01] [2.97671831e-01 3.15793527e-01 1.33151154e-01] [7.02328169e-01 6.84206473e-01 8.66848846e-01] [8.11558244e-02 1.07102497e-02 3.11574740e-02] [9.18844176e-01 9.89289750e-01 9.68842526e-01] [4.09999507e-01 2.66802913e-01 9.74910781e-01] [5.90000493e-01 7.33197087e-01 2.50892189e-02] [4.79699122e-01 7.11922331e-01 9.29077653e-01] [5.20300878e-01 2.88077669e-01 7.09223473e-02] [2.46030400e-01 4.07579347e-01 8.18928876e-01] [7.53969600e-01 5.92420653e-01 1.81071124e-01] [4.97782659e-01 1.76225200e-01 8.24556296e-01] [5.02217341e-01 8.23774800e-01 1.75443704e-01] [1.53125817e-01 6.52734551e-01 9.89746442e-01] [8.46874183e-01 3.47265449e-01 1.02535582e-02] [6.98577838e-02 5.89760029e-01 9.99942957e-01] [9.30142216e-01 4.10239971e-01 5.70433195e-05] [7.92618508e-01 5.75308531e-02 5.68115155e-01] [2.07381492e-01 9.42469147e-01 4.31884845e-01] [8.26708262e-01 5.56246603e-01 5.68278252e-01] [1.73291738e-01 4.43753397e-01 4.31721748e-01] [6.50386418e-01 1.92311158e-01 4.22389107e-01] [3.49613582e-01 8.07688842e-01 5.77610893e-01] [9.40811142e-01 1.49357132e-02 4.36156927e-01] [5.91888582e-02 9.85064287e-01 5.63843073e-01] [5.68318937e-01 5.14476485e-01 5.97301474e-01] [4.31681063e-01 4.85523515e-01 4.02698526e-01] [5.57982178e-01 3.40775576e-01 6.37572049e-01] [4.42017822e-01 6.59224424e-01 3.62427951e-01] [2.08087436e-01 8.65355663e-01 1.68726532e-01] [7.91912564e-01 1.34644337e-01 8.31273468e-01] [9.85279420e-01 4.89831164e-01 9.77195961e-01] [1.47205804e-02 5.10168836e-01 2.28040393e-02] [5.90102941e-01 7.95683420e-01 4.16269764e-01] [4.09897059e-01 2.04316580e-01 5.83730236e-01] [1.37258760e-01 3.87924939e-01 2.01487616e-02] [8.62741240e-01 6.12075061e-01 9.79851238e-01] [3.25872634e-01 1.59502839e-01 3.74038947e-02] [6.74127366e-01 8.40497161e-01 9.62596105e-01] [2.76798154e-01 3.00640144e-01 8.47039105e-01] [7.23201846e-01 6.99359856e-01 1.52960895e-01] [4.69643137e-01 9.42400232e-01 1.64296482e-01] [5.30356863e-01 5.75997683e-02 8.35703518e-01] [5.51648721e-01 1.87816127e-01 6.20894482e-01] [4.48351279e-01 8.12183873e-01 3.79105518e-01] [2.43992308e-01 7.35927067e-02 3.63140082e-01] [7.56007692e-01 9.26407293e-01 6.36859918e-01] [3.43320023e-01 9.09619668e-01 5.56142591e-01] [6.56679977e-01 9.03803317e-02 4.43857409e-01] [7.68388816e-02 1.69716727e-01 5.80981053e-01] [9.23161118e-01 8.30283273e-01 4.19018947e-01] [4.86553758e-02 8.14270034e-03 7.87404493e-01] [9.51344624e-01 9.91857300e-01 2.12595507e-01] [1.12672941e-01 7.28922976e-01 2.31640028e-01] [8.87327059e-01 2.71077024e-01 7.68359972e-01] [1.49667615e-01 2.52392801e-01 2.19811260e-01] [8.50332385e-01 7.47607199e-01 7.80188740e-01] [1.38550066e-01 5.00591312e-01 7.45152427e-01] [8.61449934e-01 4.99408688e-01 2.54847573e-01] [8.94634006e-02 6.74274506e-01 5.64959272e-01] [9.10536599e-01 3.25725494e-01 4.35040728e-01] [2.42390140e-01 4.08229536e-01 5.71460236e-01] [7.57609860e-01 5.91770464e-01 4.28539764e-01] [2.72292816e-01 5.47493537e-01 3.71785760e-01] [7.27707184e-01 4.52506463e-01 6.28214240e-01] [5.26047313e-01 3.07326406e-01 3.56626221e-01] [4.73952687e-01 6.92673594e-01 6.43373779e-01] [4.72392744e-01 4.60337773e-01 1.75320984e-01] [5.27607256e-01 5.39662227e-01 8.24679016e-01] [3.22916692e-01 7.91308493e-01 8.11737291e-01] [6.77083308e-01 2.08691507e-01 1.88262709e-01] [3.48628966e-01 6.49278517e-01 2.61787267e-02] [6.51371034e-01 3.50721483e-01 9.73821273e-01] [5.69810487e-02 9.19350232e-01 4.47707363e-02] [9.43018951e-01 8.06497676e-02 9.55229264e-01]] cellpar = Cell([[6.737118768146144, 0.02885375131542907, -0.07841720178465111], [-0.33172685501646587, 10.829608200604348, 0.09974574091259483], [-0.8415623419264818, -0.4202652334590014, 15.043940332698302]]) forces = [[ 2.76213012e-01 -2.06120710e-01 1.41080200e+00] [-2.76213012e-01 2.06120710e-01 -1.41080200e+00] [ 7.77757332e-01 3.51717747e-01 4.68694766e-01] [-7.77757332e-01 -3.51717747e-01 -4.68694766e-01] [-1.81818777e-01 -2.58220882e+00 8.59059291e-01] [ 1.81818777e-01 2.58220882e+00 -8.59059291e-01] [-1.42722172e+00 5.34400209e-02 -1.74589333e+00] [ 1.42722172e+00 -5.34400209e-02 1.74589333e+00] [ 1.40181586e+00 -8.13029527e-01 -9.62767621e-01] [-1.40181586e+00 8.13029527e-01 9.62767621e-01] [ 3.26292658e+00 -5.02590611e+00 -1.68214471e+00] [-3.26292658e+00 5.02590611e+00 1.68214471e+00] [-1.28727171e+00 2.71598450e-01 9.87292901e-01] [ 1.28727171e+00 -2.71598450e-01 -9.87292901e-01] [-8.56437875e-01 5.19029214e-01 -1.92322457e+00] [ 8.56437875e-01 -5.19029214e-01 1.92322457e+00] [ 4.56623873e-01 -1.07752055e-01 -1.47594367e+00] [-4.56623873e-01 1.07752055e-01 1.47594367e+00] [ 7.29932846e+02 -1.29696597e+02 -3.94928639e+02] [-7.29932846e+02 1.29696597e+02 3.94928639e+02] [-1.80842063e+00 -5.69628528e-01 -2.37030173e+00] [ 1.80842063e+00 5.69628528e-01 2.37030173e+00] [ 1.50372983e+00 2.76438939e-01 -8.32876042e-01] [-1.50372983e+00 -2.76438939e-01 8.32876042e-01] [ 7.29729106e+02 -1.28684688e+02 -3.96052638e+02] [-7.29729106e+02 1.28684688e+02 3.96052638e+02] [-1.37602070e+00 7.60405335e-02 8.89001992e-01] [ 1.37602070e+00 -7.60405335e-02 -8.89001992e-01] [-9.59322741e-01 -3.08831776e-01 -7.07134164e-01] [ 9.59322741e-01 3.08831776e-01 7.07134164e-01] [ 2.28611839e-01 6.58100562e-01 8.05302579e-01] [-2.28611839e-01 -6.58100562e-01 -8.05302579e-01] [-2.86885677e-01 -5.77618528e-01 7.99622683e-01] [ 2.86885677e-01 5.77618528e-01 -7.99622683e-01] [-1.27788613e+00 -2.02470474e+00 -1.08458162e+00] [ 1.27788613e+00 2.02470474e+00 1.08458162e+00] [-1.60885415e-01 9.99253001e-02 2.17094523e-01] [ 1.60885415e-01 -9.99253001e-02 -2.17094523e-01] [-1.45434956e-01 -6.80431619e-01 -1.74320790e+00] [ 1.45434956e-01 6.80431619e-01 1.74320790e+00] [ 1.49269921e+00 -7.42418923e-01 -9.15820249e-01] [-1.49269921e+00 7.42418923e-01 9.15820249e-01] [ 3.96358880e-01 -8.06893923e-02 7.67199469e-01] [-3.96358880e-01 8.06893923e-02 -7.67199469e-01] [-9.56608118e-01 -3.87427709e-01 -2.09287527e+00] [ 9.56608118e-01 3.87427709e-01 2.09287527e+00] [ 2.15876260e-01 -2.48564787e-01 -2.61063772e-01] [-2.15876260e-01 2.48564787e-01 2.61063772e-01] [-7.35216860e-01 -2.74447917e+00 5.78494457e-01] [ 7.35216860e-01 2.74447917e+00 -5.78494457e-01] [ 4.96708229e-01 -4.19761266e+00 1.15237991e+00] [-4.96708229e-01 4.19761266e+00 -1.15237991e+00] [ 1.71936727e+00 -2.30158546e-01 -1.13837749e+00] [-1.71936727e+00 2.30158546e-01 1.13837749e+00] [-1.20189533e+00 5.91082206e-01 1.23296737e+00] [ 1.20189533e+00 -5.91082206e-01 -1.23296737e+00] [-2.68626202e-01 -1.18608361e-01 -1.78373546e+00] [ 2.68626202e-01 1.18608361e-01 1.78373546e+00] [ 2.78115884e-01 -5.19729082e-02 -1.80760601e-01] [-2.78115884e-01 5.19729082e-02 1.80760601e-01] [ 6.72875241e-01 1.46032093e-01 8.34413922e-01] [-6.72875241e-01 -1.46032093e-01 -8.34413922e-01] [-2.17281816e+00 -2.48432551e-01 -2.85845523e+00] [ 2.17281816e+00 2.48432551e-01 2.85845523e+00] [ 1.65350585e+00 -8.22920180e-01 -1.45117634e+00] [-1.65350585e+00 8.22920180e-01 1.45117634e+00] [-3.14813689e-01 8.44844973e-01 5.03946072e+00] [ 3.14813689e-01 -8.44844973e-01 -5.03946072e+00] [ 2.11684804e+00 -4.18765789e+00 -2.12137527e+00] [-2.11684804e+00 4.18765789e+00 2.12137527e+00] [ 6.35946097e-01 1.06674117e-01 6.22465266e-01] [-6.35946097e-01 -1.06674117e-01 -6.22465266e-01] [ 7.30020187e-01 -8.63382550e-02 -6.87352641e-01] [-7.30020187e-01 8.63382550e-02 6.87352641e-01] [ 1.43947963e+00 -3.34552034e-01 -2.47643747e-01] [-1.43947963e+00 3.34552034e-01 2.47643747e-01] [-5.53371073e-01 1.01982157e+00 1.22088080e-01] [ 5.53371073e-01 -1.01982157e+00 -1.22088080e-01] [ 8.55506091e-01 -4.93131901e-01 -2.98367520e-01] [-8.55506091e-01 4.93131901e-01 2.98367520e-01] [-3.50231350e-01 -1.67306184e+00 4.96396188e-01] [ 3.50231350e-01 1.67306184e+00 -4.96396188e-01] [-1.36956869e+00 2.73017511e-01 4.48435349e-01] [ 1.36956869e+00 -2.73017511e-01 -4.48435349e-01] [-8.27400424e-01 1.16349977e+00 1.24956592e+00] [ 8.27400424e-01 -1.16349977e+00 -1.24956592e+00] [-8.75264552e-01 -5.38028348e-01 7.09822396e-02] [ 8.75264552e-01 5.38028348e-01 -7.09822396e-02] [-6.10079452e-02 4.14346246e-01 -1.55384978e+00] [ 6.10079452e-02 -4.14346246e-01 1.55384978e+00] [ 1.11875313e-04 -2.02134158e+00 -6.57910646e-01] [-1.11875313e-04 2.02134158e+00 6.57910646e-01] [-9.94525796e-01 -1.15377118e+00 -6.47451485e-01] [ 9.94525796e-01 1.15377118e+00 6.47451485e-01] [-8.96756026e-02 -8.42705796e-01 2.91593598e-01] [ 8.96756026e-02 8.42705796e-01 -2.91593598e-01] [-7.67314403e-01 -5.34738532e-01 -1.98816765e-01] [ 7.67314403e-01 5.34738532e-01 1.98816765e-01] [ 7.25266291e-01 8.64442588e-01 6.49704100e-01] [-7.25266291e-01 -8.64442588e-01 -6.49704100e-01] [-6.02613488e-01 9.71649127e-01 2.52178659e-01] [ 6.02613488e-01 -9.71649127e-01 -2.52178659e-01] [ 3.26663923e-01 -3.46345793e-01 3.52074080e-01] [-3.26663923e-01 3.46345793e-01 -3.52074080e-01] [ 6.30221599e-01 -7.73348254e-01 -3.18629988e-01] [-6.30221599e-01 7.73348254e-01 3.18629988e-01] [ 2.68576409e-01 -5.72947730e-01 -1.01695799e+00] [-2.68576409e-01 5.72947730e-01 1.01695799e+00] [ 6.05590722e-01 2.25377153e+00 -1.00443055e+00] [-6.05590722e-01 -2.25377153e+00 1.00443055e+00]] stress = [ 0.32606133 0.27677235 0.03162199 -0.01139771 0.01496448 0.06465674] energy per atom = -4.756838584818544 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0