element(s): ['Si', 'Ti'] AFLOW prototype label: A4B5_tP36_92_2b_a2b Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8027', '1.8148235', '0.17294861', '0.047131033', '0.30034767', '0.81353835', '0.29500621', '0.35547815', '0.67339978', '0.99771368', '0.14802915', '0.6221496', '0.99919775', '0.3460387', '0.21866225'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.04713103 0.30034767 0.81353835] [0.29500621 0.35547815 0.67339978] [0.17294861 0.17294861 0. ] [0.99771368 0.14802915 0.6221496 ] [0.99919775 0.3460387 0.21866225]] spacegroup = 92 cell = [[6.8027, 0, 0], [0, 6.8027, 0], [0, 0, 12.3457]] ========================================= Step Time Energy fmax BFGS: 0 16:44:44 -451.333999 8.773026 BFGS: 1 16:44:44 -455.324044 5.920233 BFGS: 2 16:44:44 -457.722274 3.350781 BFGS: 3 16:44:45 -459.093759 3.338809 BFGS: 4 16:44:45 -460.166307 2.095772 BFGS: 5 16:44:46 -461.081555 1.919015 BFGS: 6 16:44:46 -461.684840 1.598219 BFGS: 7 16:44:47 -462.188282 1.438006 BFGS: 8 16:44:47 -462.610764 1.177652 BFGS: 9 16:44:47 -462.942257 0.935324 BFGS: 10 16:44:48 -463.174486 0.653708 BFGS: 11 16:44:48 -463.249768 0.486746 BFGS: 12 16:44:48 -463.270932 0.363184 BFGS: 13 16:44:49 -463.283331 0.370934 BFGS: 14 16:44:49 -463.300490 0.405007 BFGS: 15 16:44:50 -463.322562 0.468497 BFGS: 16 16:44:50 -463.344060 0.519571 BFGS: 17 16:44:50 -463.362518 0.517082 BFGS: 18 16:44:51 -463.381621 0.452633 BFGS: 19 16:44:51 -463.400731 0.362887 BFGS: 20 16:44:52 -463.419384 0.275039 BFGS: 21 16:44:53 -463.437701 0.269100 BFGS: 22 16:44:54 -463.454941 0.241985 BFGS: 23 16:44:55 -463.470232 0.234502 BFGS: 24 16:44:55 -463.483053 0.245728 BFGS: 25 16:44:55 -463.492702 0.243270 BFGS: 26 16:44:56 -463.498943 0.210955 BFGS: 27 16:44:57 -463.501439 0.166493 BFGS: 28 16:44:57 -463.504232 0.083198 BFGS: 29 16:44:58 -463.505651 0.034371 BFGS: 30 16:44:58 -463.505964 0.013027 BFGS: 31 16:44:58 -463.505997 0.005441 BFGS: 32 16:44:59 -463.506002 0.001203 BFGS: 33 16:45:00 -463.506003 0.000444 BFGS: 34 16:45:01 -463.506003 0.000116 BFGS: 35 16:45:01 -463.506003 0.000039 BFGS: 36 16:45:02 -463.506003 0.000009 BFGS: 37 16:45:02 -463.506003 0.000002 BFGS: 38 16:45:03 -463.506003 0.000000 BFGS: 39 16:45:03 -463.506003 0.000000 BFGS: 40 16:45:03 -463.506003 0.000000 BFGS: 41 16:45:04 -463.506003 0.000000 BFGS: 42 16:45:04 -463.506003 0.000000 Minimization converged after 42 steps. Maximum force component: 5.3193837433293106e-09 eV/Angstrom Maximum stress component: 2.62274705881702e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[5.39187152e-02 3.18170140e-01 8.18603836e-01] [9.46081285e-01 6.81829860e-01 3.18603836e-01] [1.81829860e-01 5.53918715e-01 6.86038364e-02] [8.18170140e-01 4.46081285e-01 5.68603836e-01] [4.46081285e-01 8.18170140e-01 4.31396164e-01] [5.53918715e-01 1.81829860e-01 9.31396164e-01] [3.18170140e-01 5.39187152e-02 1.81396164e-01] [6.81829860e-01 9.46081285e-01 6.81396164e-01] [3.00630773e-01 3.37242104e-01 7.04639611e-01] [6.99369227e-01 6.62757896e-01 2.04639611e-01] [1.62757896e-01 8.00630773e-01 9.54639611e-01] [8.37242104e-01 1.99369227e-01 4.54639611e-01] [1.99369227e-01 8.37242104e-01 5.45360389e-01] [8.00630773e-01 1.62757896e-01 4.53603892e-02] [3.37242104e-01 3.00630773e-01 2.95360389e-01] [6.62757896e-01 6.99369227e-01 7.95360389e-01] [1.82125072e-01 1.82125072e-01 1.43884659e-16] [8.17874928e-01 8.17874928e-01 5.00000000e-01] [3.17874928e-01 6.82125072e-01 2.50000000e-01] [6.82125072e-01 3.17874928e-01 7.50000000e-01] [1.81169532e-02 1.27129877e-01 6.34070911e-01] [9.81883047e-01 8.72870123e-01 1.34070911e-01] [3.72870123e-01 5.18116953e-01 8.84070911e-01] [6.27129877e-01 4.81883047e-01 3.84070911e-01] [4.81883047e-01 6.27129877e-01 6.15929089e-01] [5.18116953e-01 3.72870123e-01 1.15929089e-01] [1.27129877e-01 1.81169532e-02 3.65929089e-01] [8.72870123e-01 9.81883047e-01 8.65929089e-01] [9.70467877e-01 3.45569583e-01 2.12068936e-01] [2.95321235e-02 6.54430417e-01 7.12068936e-01] [1.54430417e-01 4.70467877e-01 4.62068936e-01] [8.45569583e-01 5.29532123e-01 9.62068936e-01] [5.29532123e-01 8.45569583e-01 3.79310642e-02] [4.70467877e-01 1.54430417e-01 5.37931064e-01] [3.45569583e-01 9.70467877e-01 7.87931064e-01] [6.54430417e-01 2.95321235e-02 2.87931064e-01]] cellpar = Cell([[6.727960696940251, -6.262161885862972e-36, 2.325155063291322e-38], [2.3624849049041903e-36, 6.727960696940255, -3.1104045357235096e-18], [1.5885845841722878e-36, -5.462749197298131e-18, 12.389704725110924]]) forces = [[ 3.29243875e-09 2.73099513e-09 -2.43761135e-10] [-3.29243875e-09 -2.73099513e-09 -2.43761135e-10] [-2.73099513e-09 3.29243875e-09 -2.43761135e-10] [ 2.73099513e-09 -3.29243875e-09 -2.43761135e-10] [-3.29243875e-09 2.73099513e-09 2.43761135e-10] [ 3.29243875e-09 -2.73099513e-09 2.43761135e-10] [ 2.73099513e-09 3.29243875e-09 2.43761135e-10] [-2.73099513e-09 -3.29243875e-09 2.43761135e-10] [-1.25752457e-11 -2.03218070e-09 6.35797110e-10] [ 1.25752457e-11 2.03218070e-09 6.35797110e-10] [ 2.03218070e-09 -1.25752457e-11 6.35797110e-10] [-2.03218070e-09 1.25752457e-11 6.35797110e-10] [ 1.25752457e-11 -2.03218070e-09 -6.35797110e-10] [-1.25752457e-11 2.03218070e-09 -6.35797110e-10] [-2.03218070e-09 -1.25752457e-11 -6.35797110e-10] [ 2.03218070e-09 1.25752457e-11 -6.35797110e-10] [ 1.65674871e-09 1.65674871e-09 -7.64099169e-28] [-1.65674871e-09 -1.65674871e-09 7.64710029e-28] [-1.65674871e-09 1.65674871e-09 -7.65931748e-28] [ 1.65674871e-09 -1.65674871e-09 7.65320888e-28] [-2.30201529e-10 5.31938374e-09 4.87835925e-10] [ 2.30201529e-10 -5.31938374e-09 4.87835925e-10] [-5.31938374e-09 -2.30201529e-10 4.87835925e-10] [ 5.31938374e-09 2.30201529e-10 4.87835925e-10] [ 2.30201529e-10 5.31938374e-09 -4.87835925e-10] [-2.30201529e-10 -5.31938374e-09 -4.87835925e-10] [ 5.31938374e-09 -2.30201529e-10 -4.87835925e-10] [-5.31938374e-09 2.30201529e-10 -4.87835925e-10] [ 2.07292121e-10 2.11375038e-10 1.28434702e-09] [-2.07292121e-10 -2.11375038e-10 1.28434702e-09] [-2.11375038e-10 2.07292121e-10 1.28434702e-09] [ 2.11375038e-10 -2.07292121e-10 1.28434702e-09] [-2.07292121e-10 2.11375038e-10 -1.28434702e-09] [ 2.07292121e-10 -2.11375038e-10 -1.28434702e-09] [ 2.11375038e-10 2.07292121e-10 -1.28434702e-09] [-2.11375038e-10 -2.07292121e-10 -1.28434702e-09]] stress = [-8.77372574e-12 -8.77372574e-12 -2.62274706e-11 -1.31747986e-26 -1.02791442e-47 -5.45003307e-63] energy per atom = -12.875166741444207 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0