element(s): ['O', 'Ti'] AFLOW prototype label: AB3_hP24_149_acgi_3l Parameter names: ['a', 'c/a', 'z3', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.245', '2.7803051', '0.66669015', '0.66681082', '0.3333806', '0.0032660684', '0.57847253', '0.99559119', '0.66604101', '0.75513374', '0.32894732', '0.99490721', '0.91137624'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0. ] [0. 0. 0.66669015] [0.66666667 0.33333333 0.66681082] [0.99673393 0.33011453 0.57847253] [0.33395899 0.32955018 0.75513374] [0.00509279 0.33404011 0.91137624]] spacegroup = 149 cell = [[5.245, 0, 0], [-2.6225, 4.5423032428494, 0], [0, 0, 14.5827]] ========================================= Step Time Energy fmax BFGS: 0 12:38:22 -258.561191 18.108944 BFGS: 1 12:38:22 -266.232004 15.073148 BFGS: 2 12:38:22 -268.965892 13.477236 BFGS: 3 12:38:23 -270.694669 12.377238 BFGS: 4 12:38:23 -272.120020 11.396766 BFGS: 5 12:38:23 -273.382423 10.488443 BFGS: 6 12:38:23 -274.514900 9.624845 BFGS: 7 12:38:23 -275.535414 8.804511 BFGS: 8 12:38:23 -276.452447 8.022629 BFGS: 9 12:38:23 -277.271609 7.270205 BFGS: 10 12:38:24 -278.009287 6.555917 BFGS: 11 12:38:24 -278.660123 5.867937 BFGS: 12 12:38:24 -279.229978 5.212768 BFGS: 13 12:38:24 -279.724736 4.586255 BFGS: 14 12:38:24 -280.149228 3.991181 BFGS: 15 12:38:25 -280.507947 3.419830 BFGS: 16 12:38:25 -280.804876 2.881821 BFGS: 17 12:38:25 -281.044545 2.375596 BFGS: 18 12:38:26 -281.230846 1.887692 BFGS: 19 12:38:26 -281.367554 1.419414 BFGS: 20 12:38:26 -281.458973 0.977740 BFGS: 21 12:38:26 -281.509350 0.561231 BFGS: 22 12:38:26 -281.522757 0.461019 BFGS: 23 12:38:27 -281.527592 0.229992 BFGS: 24 12:38:27 -281.529689 0.185747 BFGS: 25 12:38:27 -281.533405 0.182927 BFGS: 26 12:38:27 -281.539045 0.158847 BFGS: 27 12:38:28 -281.541755 0.090150 BFGS: 28 12:38:28 -281.542264 0.020012 BFGS: 29 12:38:28 -281.542299 0.008269 BFGS: 30 12:38:28 -281.542303 0.004074 BFGS: 31 12:38:28 -281.542304 0.001123 BFGS: 32 12:38:28 -281.542304 0.000163 BFGS: 33 12:38:28 -281.542304 0.000051 BFGS: 34 12:38:28 -281.542304 0.000024 BFGS: 35 12:38:28 -281.542304 0.000012 BFGS: 36 12:38:29 -281.542304 0.000004 BFGS: 37 12:38:29 -281.542304 0.000001 BFGS: 38 12:38:29 -281.542304 0.000000 BFGS: 39 12:38:29 -281.542304 0.000000 BFGS: 40 12:38:29 -281.542304 0.000000 BFGS: 41 12:38:29 -281.542304 0.000000 BFGS: 42 12:38:29 -281.542304 0.000000 BFGS: 43 12:38:29 -281.542304 0.000000 Minimization converged after 43 steps. Maximum force component: 5.59002890436716e-09 eV/Angstrom Maximum stress component: 6.408781651291138e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[4.61278715e-88 6.88606240e-87 1.20013764e-34] [3.33333333e-01 6.66666667e-01 0.00000000e+00] [2.69485213e-36 4.38787107e-36 6.66667847e-01] [0.00000000e+00 0.00000000e+00 3.33332153e-01] [6.66666667e-01 3.33333333e-01 6.66943791e-01] [6.66666667e-01 3.33333333e-01 3.33056209e-01] [3.06079622e-03 3.36568283e-01 5.82204574e-01] [6.63431717e-01 6.66492513e-01 5.82204574e-01] [3.33507487e-01 9.96939204e-01 5.82204574e-01] [6.63431717e-01 9.96939204e-01 4.17795426e-01] [3.33507487e-01 3.36568283e-01 4.17795426e-01] [3.06079622e-03 6.66492513e-01 4.17795426e-01] [3.32818142e-01 3.36989075e-01 7.51195454e-01] [6.63010925e-01 9.95829067e-01 7.51195454e-01] [4.17093303e-03 6.67181858e-01 7.51195454e-01] [6.63010925e-01 6.67181858e-01 2.48804546e-01] [4.17093303e-03 3.36989075e-01 2.48804546e-01] [3.32818142e-01 9.95829067e-01 2.48804546e-01] [9.96001666e-01 3.33009209e-01 9.15537395e-01] [6.66990791e-01 6.62992457e-01 9.15537395e-01] [3.37007543e-01 3.99833354e-03 9.15537395e-01] [6.66990791e-01 3.99833354e-03 8.44626052e-02] [3.37007543e-01 3.33009209e-01 8.44626052e-02] [9.96001666e-01 6.62992457e-01 8.44626052e-02]] cellpar = Cell([[5.394853379867065, -3.708964186925269e-18, 1.220009524797849e-37], [-2.6974266899335326, 4.672080076657221, 1.1018392741631947e-36], [3.3449843410422623e-37, 7.73848281710137e-37, 15.292990702126204]]) forces = [[-5.67438523e-30 4.91416176e-30 -8.04269499e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.06007444e-46 -2.45243835e-46 -4.84657235e-09] [ 1.06007444e-46 2.45243835e-46 4.84657235e-09] [ 1.22268819e-46 2.82863852e-46 5.59002890e-09] [-1.41859631e-30 -2.81888567e-46 -5.59002890e-09] [-3.29880986e-09 3.17734992e-10 1.96440045e-09] [ 1.37423835e-09 -3.01572063e-09 1.96440045e-09] [ 1.92457150e-09 2.69798564e-09 1.96440045e-09] [-1.92457150e-09 2.69798564e-09 -1.96440045e-09] [ 3.29880986e-09 3.17734992e-10 -1.96440045e-09] [-1.37423835e-09 -3.01572063e-09 -1.96440045e-09] [-1.60193281e-09 -2.84521316e-09 -2.09697796e-09] [ 3.26499328e-09 3.52920695e-11 -2.09697796e-09] [-1.66306047e-09 2.80992109e-09 -2.09697796e-09] [ 1.66306047e-09 2.80992109e-09 2.09697796e-09] [ 1.60193281e-09 -2.84521316e-09 2.09697796e-09] [-3.26499328e-09 3.52920695e-11 2.09697796e-09] [ 1.60690033e-09 5.01670191e-11 2.48760798e-09] [-8.46896077e-10 1.36653300e-09 2.48760798e-09] [-7.60004251e-10 -1.41670001e-09 2.48760798e-09] [ 7.60004251e-10 -1.41670001e-09 -2.48760798e-09] [-1.60690033e-09 5.01670191e-11 -2.48760798e-09] [ 8.46896077e-10 1.36653300e-09 -2.48760798e-09]] stress = [ 6.40878165e-11 6.40878165e-11 9.10815263e-12 -2.12382297e-47 -7.05620641e-48 -4.72774361e-27] energy per atom = -11.73092934318173 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0