element(s): ['O', 'Ti'] AFLOW prototype label: A2B_mP12_14_2e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4475', '0.76966266', '0.79196588', '131.3381', '0.067313924', '0.67126273', '0.71991331', '0.44497439', '0.24200099', '0.96871002', '0.27644306', '0.95369266', '0.070423732'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[0.93268608 0.67126273 0.34740061] [0.55502561 0.24200099 0.47626437] [0.72355694 0.95369266 0.20601933]] spacegroup = 14 cell = [[4.9146, 0, 0], [0, 4.9624, 0], [0.88066971681062, 0, 5.0296818278985]] ========================================= Step Time Energy fmax BFGS: 0 14:56:07 -157.369833 1.203838 BFGS: 1 14:56:07 -157.477675 0.885440 BFGS: 2 14:56:07 -157.665513 0.725171 BFGS: 3 14:56:07 -157.735539 0.662593 BFGS: 4 14:56:08 -157.821058 0.580349 BFGS: 5 14:56:08 -157.888305 0.517461 BFGS: 6 14:56:08 -157.938926 0.540008 BFGS: 7 14:56:08 -157.973762 0.455643 BFGS: 8 14:56:08 -158.004491 0.354387 BFGS: 9 14:56:08 -158.022232 0.408617 BFGS: 10 14:56:08 -158.040472 0.483808 BFGS: 11 14:56:08 -158.058777 0.540974 BFGS: 12 14:56:08 -158.087547 0.593706 BFGS: 13 14:56:08 -158.115562 0.621335 BFGS: 14 14:56:08 -158.143783 0.636606 BFGS: 15 14:56:08 -158.172428 0.646357 BFGS: 16 14:56:09 -158.201223 0.654192 BFGS: 17 14:56:09 -158.230269 0.661361 BFGS: 18 14:56:09 -158.259384 0.668196 BFGS: 19 14:56:09 -158.289078 0.674478 BFGS: 20 14:56:09 -158.319689 0.679793 BFGS: 21 14:56:09 -158.350586 0.683829 BFGS: 22 14:56:09 -158.381756 0.686048 BFGS: 23 14:56:09 -158.413818 0.686033 BFGS: 24 14:56:09 -158.445679 0.683721 BFGS: 25 14:56:09 -158.477938 0.678548 BFGS: 26 14:56:09 -158.510490 0.670588 BFGS: 27 14:56:09 -158.543210 0.659574 BFGS: 28 14:56:09 -158.576440 0.645488 BFGS: 29 14:56:10 -158.609389 0.628472 BFGS: 30 14:56:10 -158.642319 0.608533 BFGS: 31 14:56:10 -158.674999 0.585931 BFGS: 32 14:56:10 -158.707282 0.560715 BFGS: 33 14:56:10 -158.739183 0.551758 BFGS: 34 14:56:10 -158.770142 0.540491 BFGS: 35 14:56:10 -158.800033 0.523457 BFGS: 36 14:56:10 -158.828996 0.499949 BFGS: 37 14:56:10 -158.856065 0.469189 BFGS: 38 14:56:10 -158.881306 0.429938 BFGS: 39 14:56:10 -158.904115 0.380328 BFGS: 40 14:56:10 -158.923802 0.318591 BFGS: 41 14:56:10 -158.940715 0.296107 BFGS: 42 14:56:11 -158.953013 0.310029 BFGS: 43 14:56:11 -158.964995 0.297479 BFGS: 44 14:56:11 -158.981582 0.253246 BFGS: 45 14:56:11 -158.993589 0.228995 BFGS: 46 14:56:11 -159.003105 0.221265 BFGS: 47 14:56:11 -159.011205 0.178951 BFGS: 48 14:56:11 -159.017387 0.134473 BFGS: 49 14:56:11 -159.022910 0.109994 BFGS: 50 14:56:11 -159.025546 0.091746 BFGS: 51 14:56:11 -159.026949 0.093276 BFGS: 52 14:56:11 -159.028132 0.082153 BFGS: 53 14:56:11 -159.029163 0.063656 BFGS: 54 14:56:11 -159.030393 0.055489 BFGS: 55 14:56:12 -159.031382 0.059741 BFGS: 56 14:56:12 -159.032214 0.058818 BFGS: 57 14:56:12 -159.033175 0.069312 BFGS: 58 14:56:12 -159.033867 0.054638 BFGS: 59 14:56:12 -159.034265 0.025324 BFGS: 60 14:56:12 -159.034368 0.022394 BFGS: 61 14:56:12 -159.034435 0.022404 BFGS: 62 14:56:12 -159.034473 0.022609 BFGS: 63 14:56:12 -159.034474 0.023154 BFGS: 64 14:56:12 -159.034575 0.021916 BFGS: 65 14:56:12 -159.034675 0.018865 BFGS: 66 14:56:12 -159.034746 0.015849 BFGS: 67 14:56:12 -159.034792 0.015381 BFGS: 68 14:56:12 -159.034826 0.013466 BFGS: 69 14:56:12 -159.034878 0.008907 BFGS: 70 14:56:13 -159.034891 0.005799 BFGS: 71 14:56:13 -159.034888 0.006507 BFGS: 72 14:56:13 -159.034885 0.006888 BFGS: 73 14:56:13 -159.034894 0.005502 BFGS: 74 14:56:13 -159.034916 0.002512 BFGS: 75 14:56:13 -159.034919 0.000625 BFGS: 76 14:56:13 -159.034921 0.000234 BFGS: 77 14:56:13 -159.034921 0.000090 BFGS: 78 14:56:13 -159.034922 0.000037 BFGS: 79 14:56:13 -159.034921 0.000005 BFGS: 80 14:56:13 -159.034921 0.000002 BFGS: 81 14:56:13 -159.034920 0.000001 BFGS: 82 14:56:13 -159.034920 0.000001 BFGS: 83 14:56:13 -159.034922 0.000000 BFGS: 84 14:56:13 -159.034922 0.000000 BFGS: 85 14:56:13 -159.034921 0.000000 BFGS: 86 14:56:13 -159.034922 0.000000 BFGS: 87 14:56:14 -159.034923 0.000000 BFGS: 88 14:56:14 -159.034919 0.000001 BFGS: 89 14:56:14 -159.034921 0.000000 BFGS: 90 14:56:14 -159.034921 0.000000 BFGS: 91 14:56:14 -159.034922 0.000000 BFGS: 92 14:56:14 -159.034921 0.000000 BFGS: 93 14:56:14 -159.034921 0.000000 BFGS: 94 14:56:14 -159.034922 0.000000 BFGS: 95 14:56:14 -159.034921 0.000000 BFGS: 96 14:56:14 -159.034922 0.000000 BFGS: 97 14:56:14 -159.034921 0.000000 BFGS: 98 14:56:14 -159.034920 0.000000 BFGS: 99 14:56:14 -159.034923 0.000000 BFGS: 100 14:56:14 -159.034920 0.000000 BFGS: 101 14:56:14 -159.034921 0.000000 BFGS: 102 14:56:14 -159.034921 0.000000 BFGS: 103 14:56:15 -159.034921 0.000000 BFGS: 104 14:56:15 -159.034921 0.000000 BFGS: 105 14:56:15 -159.034922 0.000000 BFGS: 106 14:56:15 -159.034921 0.000000 BFGS: 107 14:56:15 -159.034921 0.000000 BFGS: 108 14:56:15 -159.034921 0.000000 BFGS: 109 14:56:15 -159.034921 0.000000 BFGS: 110 14:56:15 -159.034921 0.000000 BFGS: 111 14:56:15 -159.034921 0.000000 BFGS: 112 14:56:15 -159.034921 0.000000 BFGS: 113 14:56:15 -159.034921 0.000000 BFGS: 114 14:56:15 -159.034921 0.000000 BFGS: 115 14:56:15 -159.034921 0.000000 BFGS: 116 14:56:15 -159.034921 0.000000 BFGS: 117 14:56:15 -159.034921 0.000000 BFGS: 118 14:56:15 -159.034921 0.000000 BFGS: 119 14:56:15 -159.034921 0.000000 BFGS: 120 14:56:16 -159.034921 0.000000 BFGS: 121 14:56:16 -159.034921 0.000000 BFGS: 122 14:56:16 -159.034921 0.000000 Minimization converged after 122 steps. Maximum force component: 6.1309265365891145e-09 eV/Angstrom Maximum stress component: 1.5203960189346592e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[9.17442287e-01 7.25944466e-01 3.86069405e-01] [8.25577133e-02 2.25944466e-01 1.13930595e-01] [8.25577133e-02 2.74055534e-01 6.13930595e-01] [9.17442287e-01 7.74055534e-01 8.86069405e-01] [5.82557713e-01 2.74055534e-01 3.86069405e-01] [4.17442287e-01 7.74055534e-01 1.13930595e-01] [4.17442287e-01 7.25944466e-01 6.13930595e-01] [5.82557713e-01 2.25944466e-01 8.86069405e-01] [7.50000000e-01 7.94184718e-11 1.62510102e-01] [2.50000000e-01 5.00000000e-01 3.37489898e-01] [2.50000000e-01 1.00000000e+00 8.37489898e-01] [7.50000000e-01 5.00000000e-01 6.62510102e-01]] cellpar = Cell([[4.919407385339082, -1.4645390238363766e-18, -0.40411634427493165], [-1.4096619831794112e-18, 4.522491276541941, 1.4370890095568138e-17], [0.4404429669014947, 1.466082320070601e-17, 5.36162028397372]]) forces = [[-1.34541347e-09 2.87255619e-09 -9.52612395e-11] [ 1.34541347e-09 2.87255619e-09 9.52612395e-11] [ 1.34541347e-09 -2.87255619e-09 9.52612395e-11] [-1.34541347e-09 -2.87255619e-09 -9.52612395e-11] [ 3.77430242e-09 -2.71352316e-09 1.05602444e-10] [-3.77430242e-09 -2.71352316e-09 -1.05602444e-10] [-3.77430242e-09 2.71352316e-09 -1.05602444e-10] [ 3.77430242e-09 2.71352316e-09 1.05602444e-10] [-6.13092654e-09 -3.91736922e-09 -3.44521676e-09] [ 6.13092654e-09 -3.91736922e-09 3.44521676e-09] [ 6.13092654e-09 3.91736922e-09 3.44521676e-09] [-6.13092654e-09 3.91736922e-09 -3.44521676e-09]] stress = [ 1.49543209e-10 1.13004241e-10 -1.52039602e-10 -7.78142824e-30 -3.39193044e-11 1.74142953e-29] energy per atom = -13.252910078942575 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_14_2e_e, while relaxed is A2B_oP12_60_d_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.