element(s): ['O', 'Ti'] AFLOW prototype label: A5B3_oC32_63_c2f_cf Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.9552', '2.5831564', '2.5363066', '0.7422047', '0.18264386', '0.95388013', '0.88119548', '0.7016208', '0.91839579', '0.85864633', '0.4339456'] Parameter values for parameter set 1: ['3.8458', '2.630402', '2.6638931', '0.28043604', '0.70069426', '0.81678213', '0.43386671', '0.44772365', '0.61994119', '0.37125094', '0.43976338'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0. 0.7422047 0.25 ] [0. 0.95388013 0.88119548] [0. 0.7016208 0.91839579] [0. 0.18264386 0.25 ] [0. 0.85864633 0.4339456 ]] spacegroup = 63 cell = [[3.9552, 0, 0], [0, 10.2169, 0], [0, 0, 10.0316]] ========================================= Step Time Energy fmax BFGS: 0 16:37:48 -171.325282 4.337293 BFGS: 1 16:37:49 -173.815729 4.341638 BFGS: 2 16:37:49 -175.916733 3.653812 BFGS: 3 16:37:49 -177.293724 3.844838 BFGS: 4 16:37:49 -178.321949 4.086105 BFGS: 5 16:37:49 -179.292047 4.306446 BFGS: 6 16:37:50 -180.234583 4.472715 BFGS: 7 16:37:51 -181.150278 4.603747 BFGS: 8 16:37:51 -182.042689 4.705406 BFGS: 9 16:37:51 -182.925984 4.899396 BFGS: 10 16:37:52 -183.795306 5.076703 BFGS: 11 16:37:52 -184.597790 5.061041 BFGS: 12 16:37:52 -185.364193 5.116760 BFGS: 13 16:37:52 -186.078545 5.149136 BFGS: 14 16:37:52 -186.732988 5.118364 BFGS: 15 16:37:53 -187.327466 5.048550 BFGS: 16 16:37:53 -187.877110 4.959379 BFGS: 17 16:37:53 -188.396036 4.851036 BFGS: 18 16:37:53 -188.884909 4.731690 BFGS: 19 16:37:54 -189.344886 4.605177 BFGS: 20 16:37:54 -189.777336 4.475644 BFGS: 21 16:37:54 -190.184017 4.345367 BFGS: 22 16:37:54 -190.568276 4.214808 BFGS: 23 16:37:54 -190.932553 4.084394 BFGS: 24 16:37:54 -191.278840 3.955111 BFGS: 25 16:37:55 -191.608958 3.827554 BFGS: 26 16:37:55 -191.924602 3.702410 BFGS: 27 16:37:55 -192.227467 3.579647 BFGS: 28 16:37:55 -192.518997 3.458343 BFGS: 29 16:37:55 -192.801068 3.340373 BFGS: 30 16:37:55 -193.077037 3.225470 BFGS: 31 16:37:55 -193.348667 3.114023 BFGS: 32 16:37:55 -193.617296 3.003552 BFGS: 33 16:37:55 -193.885070 2.927934 BFGS: 34 16:37:55 -194.153112 2.854109 BFGS: 35 16:37:55 -194.421213 2.777703 BFGS: 36 16:37:55 -194.689792 2.705094 BFGS: 37 16:37:55 -194.959837 2.629068 BFGS: 38 16:37:55 -195.229416 2.554536 BFGS: 39 16:37:55 -195.495748 2.472745 BFGS: 40 16:37:55 -195.756825 2.383135 BFGS: 41 16:37:55 -196.010602 2.286459 BFGS: 42 16:37:55 -196.256312 2.183590 BFGS: 43 16:37:55 -196.493528 2.075197 BFGS: 44 16:37:56 -196.721841 1.961969 BFGS: 45 16:37:56 -196.940979 1.844623 BFGS: 46 16:37:56 -197.150642 1.723950 BFGS: 47 16:37:56 -197.350549 1.601809 BFGS: 48 16:37:56 -197.541648 1.502269 BFGS: 49 16:37:56 -197.725077 1.405571 BFGS: 50 16:37:56 -197.901135 1.315382 BFGS: 51 16:37:56 -198.069900 1.235925 BFGS: 52 16:37:56 -198.232212 1.165413 BFGS: 53 16:37:56 -198.390830 1.101048 BFGS: 54 16:37:56 -198.546846 1.040112 BFGS: 55 16:37:56 -198.700717 1.056443 BFGS: 56 16:37:57 -198.852814 1.069934 BFGS: 57 16:37:57 -199.003415 1.078599 BFGS: 58 16:37:57 -199.152659 1.082043 BFGS: 59 16:37:57 -199.300602 1.080500 BFGS: 60 16:37:57 -199.447361 1.074027 BFGS: 61 16:37:57 -199.592688 1.062790 BFGS: 62 16:37:58 -199.736492 1.046766 BFGS: 63 16:37:58 -199.877573 1.026289 BFGS: 64 16:37:58 -200.015646 0.997594 BFGS: 65 16:37:59 -200.150759 0.961891 BFGS: 66 16:37:59 -200.282121 0.920746 BFGS: 67 16:37:59 -200.409102 0.880447 BFGS: 68 16:37:59 -200.530382 0.909031 BFGS: 69 16:38:00 -200.645914 0.934233 BFGS: 70 16:38:00 -200.755279 0.955512 BFGS: 71 16:38:00 -200.834470 0.884034 BFGS: 72 16:38:00 -200.908584 0.856371 BFGS: 73 16:38:01 -200.985298 0.820253 BFGS: 74 16:38:01 -201.044534 0.777425 BFGS: 75 16:38:01 -201.081656 0.722765 BFGS: 76 16:38:01 -201.113064 0.645373 BFGS: 77 16:38:01 -201.146700 0.549283 BFGS: 78 16:38:01 -201.180560 0.440638 BFGS: 79 16:38:02 -201.211034 0.328567 BFGS: 80 16:38:02 -201.232692 0.289388 BFGS: 81 16:38:02 -201.246488 0.283629 BFGS: 82 16:38:03 -201.271254 0.321295 BFGS: 83 16:38:03 -201.290678 0.273335 BFGS: 84 16:38:03 -201.303947 0.162314 BFGS: 85 16:38:04 -201.310395 0.102559 BFGS: 86 16:38:04 -201.314785 0.094361 BFGS: 87 16:38:04 -201.318401 0.129064 BFGS: 88 16:38:04 -201.320686 0.115428 BFGS: 89 16:38:04 -201.322598 0.068983 BFGS: 90 16:38:04 -201.324054 0.050349 BFGS: 91 16:38:04 -201.325163 0.044956 BFGS: 92 16:38:04 -201.325810 0.028355 BFGS: 93 16:38:04 -201.325981 0.015749 BFGS: 94 16:38:04 -201.326020 0.013999 BFGS: 95 16:38:05 -201.326050 0.011584 BFGS: 96 16:38:05 -201.326096 0.008527 BFGS: 97 16:38:05 -201.326138 0.006767 BFGS: 98 16:38:06 -201.326163 0.006591 BFGS: 99 16:38:06 -201.326176 0.007433 BFGS: 100 16:38:07 -201.326187 0.006586 BFGS: 101 16:38:07 -201.326203 0.007108 BFGS: 102 16:38:07 -201.326226 0.006589 BFGS: 103 16:38:08 -201.326250 0.004512 BFGS: 104 16:38:08 -201.326264 0.004148 BFGS: 105 16:38:08 -201.326268 0.002436 BFGS: 106 16:38:09 -201.326268 0.001450 BFGS: 107 16:38:09 -201.326269 0.001090 BFGS: 108 16:38:09 -201.326269 0.000851 BFGS: 109 16:38:10 -201.326269 0.000963 BFGS: 110 16:38:10 -201.326269 0.000677 BFGS: 111 16:38:10 -201.326270 0.000492 BFGS: 112 16:38:11 -201.326270 0.000356 BFGS: 113 16:38:11 -201.326270 0.000349 BFGS: 114 16:38:11 -201.326270 0.000310 BFGS: 115 16:38:12 -201.326270 0.000319 BFGS: 116 16:38:12 -201.326270 0.000330 BFGS: 117 16:38:12 -201.326270 0.000318 BFGS: 118 16:38:13 -201.326270 0.000377 BFGS: 119 16:38:13 -201.326270 0.000286 BFGS: 120 16:38:13 -201.326270 0.000099 BFGS: 121 16:38:14 -201.326270 0.000011 BFGS: 122 16:38:14 -201.326270 0.000001 BFGS: 123 16:38:14 -201.326270 0.000000 BFGS: 124 16:38:15 -201.326270 0.000000 Minimization converged after 124 steps. Maximum force component: 1.0606646359823115e-08 eV/Angstrom Maximum stress component: 3.5284180728297617e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[1.20370622e-34 7.21522721e-01 2.50000000e-01] [1.88431000e-34 2.78477279e-01 7.50000000e-01] [5.00000000e-01 2.21522721e-01 2.50000000e-01] [5.00000000e-01 7.78477279e-01 7.50000000e-01] [2.06886934e-36 9.60979790e-01 8.84646443e-01] [0.00000000e+00 3.90202098e-02 3.84646443e-01] [1.51638753e-36 9.60979790e-01 6.15353557e-01] [0.00000000e+00 3.90202098e-02 1.15353557e-01] [5.00000000e-01 4.60979790e-01 8.84646443e-01] [5.00000000e-01 5.39020210e-01 3.84646443e-01] [5.00000000e-01 4.60979790e-01 6.15353557e-01] [5.00000000e-01 5.39020210e-01 1.15353557e-01] [0.00000000e+00 6.63811633e-01 9.21625446e-01] [0.00000000e+00 3.36188367e-01 4.21625446e-01] [0.00000000e+00 6.63811633e-01 5.78374554e-01] [9.63905444e-36 3.36188367e-01 7.83745539e-02] [5.00000000e-01 1.63811633e-01 9.21625446e-01] [5.00000000e-01 8.36188367e-01 4.21625446e-01] [5.00000000e-01 1.63811633e-01 5.78374554e-01] [5.00000000e-01 8.36188367e-01 7.83745539e-02] [0.00000000e+00 2.22867532e-01 2.50000000e-01] [7.87579242e-37 7.77132468e-01 7.50000000e-01] [5.00000000e-01 7.22867532e-01 2.50000000e-01] [5.00000000e-01 2.77132468e-01 7.50000000e-01] [6.98243644e-36 8.38518460e-01 4.24262254e-01] [0.00000000e+00 1.61481540e-01 9.24262254e-01] [0.00000000e+00 8.38518460e-01 7.57377465e-02] [8.88967603e-37 1.61481540e-01 5.75737746e-01] [5.00000000e-01 3.38518460e-01 4.24262254e-01] [5.00000000e-01 6.61481540e-01 9.24262254e-01] [5.00000000e-01 3.38518460e-01 7.57377465e-02] [5.00000000e-01 6.61481540e-01 5.75737746e-01]] cellpar = Cell([[3.932794609948829, -8.312541981196483e-37, 0.0], [1.9356799830433325e-36, 9.092714595913481, 0.0], [0.0, 0.0, 8.94869655104095]]) forces = [[ 8.17928743e-46 3.84216021e-09 1.10301201e-31] [-8.17928743e-46 -3.84216021e-09 -1.10301201e-31] [ 8.17928743e-46 3.84216021e-09 2.20602402e-31] [-8.17928743e-46 -3.84216021e-09 -2.20602402e-31] [ 3.22904439e-46 1.51681989e-09 -5.22625539e-10] [-3.22904439e-46 -1.51681989e-09 -5.22625539e-10] [ 3.22904439e-46 1.51681989e-09 5.22625539e-10] [-3.22904439e-46 -1.51681989e-09 5.22625539e-10] [ 3.22904439e-46 1.51681989e-09 -5.22625539e-10] [-3.22904439e-46 -1.51681989e-09 -5.22625539e-10] [ 3.22904439e-46 1.51681989e-09 5.22625539e-10] [-3.22904439e-46 -1.51681989e-09 5.22625539e-10] [ 6.67376786e-46 3.13495345e-09 4.51373140e-09] [-6.67376786e-46 -3.13495345e-09 4.51373140e-09] [ 6.67376786e-46 3.13495345e-09 -4.51373140e-09] [-6.67376786e-46 -3.13495345e-09 -4.51373140e-09] [ 6.67376786e-46 3.13495345e-09 4.51373140e-09] [-6.67376786e-46 -3.13495345e-09 4.51373140e-09] [ 6.67376786e-46 3.13495345e-09 -4.51373140e-09] [-6.67376786e-46 -3.13495345e-09 -4.51373140e-09] [-2.25796959e-45 -1.06066464e-08 0.00000000e+00] [ 2.25796959e-45 1.06066464e-08 0.00000000e+00] [-2.25796959e-45 -1.06066464e-08 0.00000000e+00] [ 2.25796959e-45 1.06066464e-08 0.00000000e+00] [-5.36111682e-46 -2.51834526e-09 -7.80843729e-09] [-4.84754362e-32 2.51834526e-09 -7.80843729e-09] [-9.69508724e-32 -2.51834526e-09 7.80843729e-09] [ 9.69508724e-32 2.51834526e-09 7.80843729e-09] [-5.36111682e-46 -2.51834526e-09 -7.80843729e-09] [-9.69508724e-32 2.51834526e-09 -7.80843729e-09] [-4.84754362e-32 -2.51834526e-09 7.80843729e-09] [ 4.84754362e-32 2.51834526e-09 7.80843729e-09]] stress = [-3.52841807e-10 -3.29686871e-10 -1.81794596e-11 0.00000000e+00 0.00000000e+00 -6.89375159e-34] energy per atom = -6.29144593089397 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0. 0.28043604 0.25 ] [0. 0.81678213 0.43386671] [0. 0.44772365 0.61994119] [0. 0.70069426 0.25 ] [0. 0.37125094 0.43976338]] spacegroup = 63 cell = [[3.8458, 0, 0], [0, 10.116, 0], [0, 0, 10.2448]] ========================================= Step Time Energy fmax BFGS: 0 16:38:21 -159.821579 11.225027 BFGS: 1 16:38:22 -169.207397 6.752929 BFGS: 2 16:38:22 -173.496392 4.587691 BFGS: 3 16:38:22 -174.828170 3.242295 BFGS: 4 16:38:22 -175.728531 3.398774 BFGS: 5 16:38:23 -176.564707 3.509119 BFGS: 6 16:38:23 -177.354502 3.585902 BFGS: 7 16:38:23 -178.105357 3.654510 BFGS: 8 16:38:23 -178.852229 3.764396 BFGS: 9 16:38:23 -179.655446 3.887541 BFGS: 10 16:38:23 -180.506971 4.164996 BFGS: 11 16:38:23 -181.392823 4.458441 BFGS: 12 16:38:23 -182.281647 4.685005 BFGS: 13 16:38:23 -183.137565 4.758536 BFGS: 14 16:38:23 -183.851506 4.774348 BFGS: 15 16:38:23 -184.469917 4.735689 BFGS: 16 16:38:23 -185.029261 4.671520 BFGS: 17 16:38:23 -185.547327 4.588709 BFGS: 18 16:38:23 -186.028442 4.496222 BFGS: 19 16:38:23 -186.484250 4.413498 BFGS: 20 16:38:23 -186.938913 4.335390 BFGS: 21 16:38:23 -187.368983 4.245350 BFGS: 22 16:38:23 -187.813227 4.162350 BFGS: 23 16:38:23 -188.238000 4.098770 BFGS: 24 16:38:23 -188.640609 4.072052 BFGS: 25 16:38:24 -189.023282 4.025406 BFGS: 26 16:38:24 -189.389302 3.971466 BFGS: 27 16:38:24 -189.741848 3.911703 BFGS: 28 16:38:24 -190.082685 3.847327 BFGS: 29 16:38:24 -190.413258 3.778791 BFGS: 30 16:38:24 -190.735152 3.706945 BFGS: 31 16:38:24 -191.049459 3.630937 BFGS: 32 16:38:24 -191.357612 3.553009 BFGS: 33 16:38:25 -191.660948 3.473444 BFGS: 34 16:38:25 -191.960760 3.392484 BFGS: 35 16:38:25 -192.258284 3.310138 BFGS: 36 16:38:25 -192.554726 3.226376 BFGS: 37 16:38:25 -192.851220 3.140978 BFGS: 38 16:38:26 -193.148890 3.054010 BFGS: 39 16:38:26 -193.448989 2.972125 BFGS: 40 16:38:26 -193.756489 2.913238 BFGS: 41 16:38:26 -194.072451 2.854055 BFGS: 42 16:38:27 -194.397597 2.792475 BFGS: 43 16:38:27 -194.733681 2.728454 BFGS: 44 16:38:27 -195.079851 2.661359 BFGS: 45 16:38:28 -195.432703 2.590954 BFGS: 46 16:38:28 -195.784372 2.516501 BFGS: 47 16:38:28 -196.109833 2.441103 BFGS: 48 16:38:29 -196.407030 2.367037 BFGS: 49 16:38:29 -196.678318 2.290452 BFGS: 50 16:38:29 -196.926927 2.210774 BFGS: 51 16:38:30 -197.155953 2.127934 BFGS: 52 16:38:30 -197.368182 2.043672 BFGS: 53 16:38:30 -197.567831 1.982502 BFGS: 54 16:38:30 -197.756087 1.917626 BFGS: 55 16:38:31 -197.933891 1.844471 BFGS: 56 16:38:31 -198.101512 1.756590 BFGS: 57 16:38:31 -198.260388 1.665197 BFGS: 58 16:38:32 -198.412195 1.572231 BFGS: 59 16:38:32 -198.557375 1.477006 BFGS: 60 16:38:33 -198.696141 1.379591 BFGS: 61 16:38:33 -198.828783 1.283586 BFGS: 62 16:38:34 -198.957271 1.192184 BFGS: 63 16:38:34 -199.082341 1.103887 BFGS: 64 16:38:35 -199.204024 1.026885 BFGS: 65 16:38:36 -199.321232 0.948401 BFGS: 66 16:38:36 -199.435314 0.868846 BFGS: 67 16:38:36 -199.547132 0.802461 BFGS: 68 16:38:36 -199.657340 0.826076 BFGS: 69 16:38:37 -199.766510 0.848362 BFGS: 70 16:38:37 -199.875105 0.869332 BFGS: 71 16:38:37 -199.983510 0.888977 BFGS: 72 16:38:37 -200.092089 0.907067 BFGS: 73 16:38:37 -200.200898 0.928545 BFGS: 74 16:38:38 -200.304151 0.949703 BFGS: 75 16:38:38 -200.399916 0.951508 BFGS: 76 16:38:38 -200.471090 0.929426 BFGS: 77 16:38:38 -200.528625 0.926648 BFGS: 78 16:38:38 -200.579911 0.927743 BFGS: 79 16:38:39 -200.626924 0.927649 BFGS: 80 16:38:39 -200.671913 0.923315 BFGS: 81 16:38:39 -200.717565 0.912577 BFGS: 82 16:38:39 -200.766166 0.894256 BFGS: 83 16:38:39 -200.819245 0.867390 BFGS: 84 16:38:39 -200.873422 0.833990 BFGS: 85 16:38:40 -200.926396 0.796532 BFGS: 86 16:38:40 -200.977289 0.756156 BFGS: 87 16:38:40 -201.025065 0.714219 BFGS: 88 16:38:40 -201.069132 0.670499 BFGS: 89 16:38:40 -201.108878 0.623872 BFGS: 90 16:38:41 -201.143669 0.569768 BFGS: 91 16:38:41 -201.173838 0.511702 BFGS: 92 16:38:41 -201.199599 0.448889 BFGS: 93 16:38:42 -201.221697 0.383039 BFGS: 94 16:38:42 -201.241143 0.313022 BFGS: 95 16:38:42 -201.258677 0.232684 BFGS: 96 16:38:42 -201.273220 0.201030 BFGS: 97 16:38:43 -201.288866 0.209471 BFGS: 98 16:38:43 -201.301378 0.173867 BFGS: 99 16:38:43 -201.309346 0.112466 BFGS: 100 16:38:43 -201.313909 0.098248 BFGS: 101 16:38:43 -201.316924 0.090764 BFGS: 102 16:38:44 -201.318994 0.082203 BFGS: 103 16:38:44 -201.320604 0.060386 BFGS: 104 16:38:44 -201.321944 0.052228 BFGS: 105 16:38:44 -201.323097 0.042141 BFGS: 106 16:38:45 -201.323799 0.035195 BFGS: 107 16:38:45 -201.324131 0.035815 BFGS: 108 16:38:45 -201.324393 0.035844 BFGS: 109 16:38:45 -201.324787 0.037247 BFGS: 110 16:38:45 -201.325295 0.036788 BFGS: 111 16:38:45 -201.325721 0.036087 BFGS: 112 16:38:45 -201.325936 0.030728 BFGS: 113 16:38:45 -201.326049 0.021144 BFGS: 114 16:38:45 -201.326134 0.018853 BFGS: 115 16:38:46 -201.326187 0.010651 BFGS: 116 16:38:46 -201.326205 0.008725 BFGS: 117 16:38:46 -201.326210 0.009274 BFGS: 118 16:38:46 -201.326215 0.009355 BFGS: 119 16:38:46 -201.326223 0.008955 BFGS: 120 16:38:46 -201.326231 0.007853 BFGS: 121 16:38:47 -201.326237 0.006539 BFGS: 122 16:38:47 -201.326239 0.005658 BFGS: 123 16:38:47 -201.326241 0.004995 BFGS: 124 16:38:47 -201.326243 0.004259 BFGS: 125 16:38:47 -201.326246 0.003835 BFGS: 126 16:38:48 -201.326247 0.004486 BFGS: 127 16:38:48 -201.326248 0.004725 BFGS: 128 16:38:48 -201.326248 0.004777 BFGS: 129 16:38:48 -201.326248 0.004758 BFGS: 130 16:38:48 -201.326249 0.004661 BFGS: 131 16:38:48 -201.326250 0.004389 BFGS: 132 16:38:48 -201.326252 0.003879 BFGS: 133 16:38:49 -201.326253 0.003880 BFGS: 134 16:38:49 -201.326254 0.003702 BFGS: 135 16:38:49 -201.326254 0.003484 BFGS: 136 16:38:49 -201.326254 0.003272 BFGS: 137 16:38:49 -201.326254 0.003211 BFGS: 138 16:38:49 -201.326254 0.003240 BFGS: 139 16:38:50 -201.326254 0.003293 BFGS: 140 16:38:50 -201.326254 0.003434 BFGS: 141 16:38:50 -201.326255 0.003607 BFGS: 142 16:38:50 -201.326256 0.003812 BFGS: 143 16:38:50 -201.326258 0.003870 BFGS: 144 16:38:51 -201.326262 0.003381 BFGS: 145 16:38:51 -201.326267 0.002462 BFGS: 146 16:38:51 -201.326269 0.001076 BFGS: 147 16:38:51 -201.326270 0.000231 BFGS: 148 16:38:51 -201.326270 0.000017 BFGS: 149 16:38:51 -201.326270 0.000005 BFGS: 150 16:38:51 -201.326270 0.000002 BFGS: 151 16:38:51 -201.326270 0.000001 BFGS: 152 16:38:52 -201.326270 0.000000 BFGS: 153 16:38:52 -201.326270 0.000000 Minimization converged after 153 steps. Maximum force component: 5.061306190129456e-09 eV/Angstrom Maximum stress component: 3.160870179884979e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[9.15710099e-36 2.21522721e-01 2.50000000e-01] [0.00000000e+00 7.78477279e-01 7.50000000e-01] [5.00000000e-01 7.21522721e-01 2.50000000e-01] [5.00000000e-01 2.78477279e-01 7.50000000e-01] [0.00000000e+00 8.36188367e-01 4.21625446e-01] [4.03486140e-36 1.63811633e-01 9.21625446e-01] [0.00000000e+00 8.36188367e-01 7.83745539e-02] [2.57030684e-36 1.63811633e-01 5.78374554e-01] [5.00000000e-01 3.36188367e-01 4.21625446e-01] [5.00000000e-01 6.63811633e-01 9.21625446e-01] [5.00000000e-01 3.36188367e-01 7.83745539e-02] [5.00000000e-01 6.63811633e-01 5.78374554e-01] [0.00000000e+00 4.60979790e-01 6.15353557e-01] [2.97547008e-37 5.39020210e-01 1.15353557e-01] [4.11129149e-36 4.60979790e-01 8.84646443e-01] [2.93579642e-36 5.39020210e-01 3.84646443e-01] [5.00000000e-01 9.60979790e-01 6.15353557e-01] [5.00000000e-01 3.90202098e-02 1.15353557e-01] [5.00000000e-01 9.60979790e-01 8.84646443e-01] [5.00000000e-01 3.90202098e-02 3.84646443e-01] [0.00000000e+00 7.22867532e-01 2.50000000e-01] [8.68396452e-37 2.77132468e-01 7.50000000e-01] [5.00000000e-01 2.22867532e-01 2.50000000e-01] [5.00000000e-01 7.77132468e-01 7.50000000e-01] [5.49542174e-37 3.38518460e-01 4.24262253e-01] [0.00000000e+00 6.61481540e-01 9.24262253e-01] [1.68607819e-37 3.38518460e-01 7.57377466e-02] [0.00000000e+00 6.61481540e-01 5.75737747e-01] [5.00000000e-01 8.38518460e-01 4.24262253e-01] [5.00000000e-01 1.61481540e-01 9.24262253e-01] [5.00000000e-01 8.38518460e-01 7.57377466e-02] [5.00000000e-01 1.61481540e-01 5.75737747e-01]] cellpar = Cell([[3.9327946104941693, -9.21904653862889e-36, 0.0], [1.1863891425746105e-35, 9.092714596273394, 0.0], [0.0, 0.0, 8.948696550596223]]) forces = [[ 9.69508724e-32 -5.06130619e-09 0.00000000e+00] [ 6.60383502e-45 5.06130619e-09 0.00000000e+00] [ 4.84754362e-32 -5.06130619e-09 0.00000000e+00] [-4.84754362e-32 5.06130619e-09 0.00000000e+00] [ 4.84754362e-32 -2.75806059e-10 -8.56874233e-10] [-4.84754362e-32 2.75806059e-10 -8.56874233e-10] [-3.59863174e-46 -2.75806059e-10 8.56874233e-10] [ 3.59863174e-46 2.75806059e-10 8.56874233e-10] [ 4.84754362e-32 -2.75806059e-10 -8.56874233e-10] [-4.84754362e-32 2.75806059e-10 -8.56874233e-10] [-3.59863174e-46 -2.75806059e-10 8.56874233e-10] [ 3.59863174e-46 2.75806059e-10 8.56874233e-10] [ 1.08618033e-45 8.32469494e-10 -3.53213653e-10] [-1.08618033e-45 -8.32469494e-10 -3.53213653e-10] [ 1.08618033e-45 8.32469494e-10 3.53213653e-10] [-1.08618033e-45 -8.32469494e-10 3.53213653e-10] [ 1.08618033e-45 8.32469494e-10 -3.53213653e-10] [-1.08618033e-45 -8.32469494e-10 -3.53213653e-10] [ 1.08618033e-45 8.32469494e-10 3.53213653e-10] [-1.08618033e-45 -8.32469494e-10 3.53213653e-10] [ 1.38341494e-45 1.06027582e-09 0.00000000e+00] [ 2.42377181e-32 -1.06027582e-09 0.00000000e+00] [ 2.42377181e-32 1.06027582e-09 0.00000000e+00] [ 2.42377181e-32 -1.06027582e-09 0.00000000e+00] [ 2.38560179e-45 1.82837110e-09 4.57726833e-09] [-2.38560179e-45 -1.82837110e-09 4.57726833e-09] [-2.42377181e-32 1.82837110e-09 -4.57726833e-09] [ 3.63565771e-32 -1.82837110e-09 -4.57726833e-09] [ 2.38560179e-45 1.82837110e-09 4.57726833e-09] [-2.38560179e-45 -1.82837110e-09 4.57726833e-09] [ 2.42377181e-32 1.82837110e-09 -4.57726833e-09] [ 2.42377181e-32 -1.82837110e-09 -4.57726833e-09]] stress = [ 3.00315124e-10 2.72536634e-11 3.16087018e-10 0.00000000e+00 0.00000000e+00 -6.89375159e-34] energy per atom = -6.291445930893979 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0