element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_2ij_fi Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.9556', '0.39637686', '0.15445561', '0.42048389', '0.6672946', '0.26609614', '0.98156786', '0.30021946', '0.2710218', '0.22266968', '0.92485531', '0.18977244'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.42048389 0.42048389 0.6672946 ] [0.26609614 0.26609614 0.98156786] [0.22266968 0.92485531 0.18977244] [0.15445561 0. 0. ] [0.30021946 0.30021946 0.2710218 ]] spacegroup = 121 cell = [[12.9556, 0, 0], [0, 12.9556, 0], [0, 0, 5.1353]] ========================================= Step Time Energy fmax BFGS: 0 13:54:29 -353.431895 3.791172 BFGS: 1 13:54:30 -356.321650 1.655458 BFGS: 2 13:54:30 -356.887095 0.207571 BFGS: 3 13:54:30 -356.897613 0.134760 BFGS: 4 13:54:30 -356.901503 0.142126 BFGS: 5 13:54:30 -356.912077 0.156351 BFGS: 6 13:54:31 -356.922427 0.177599 BFGS: 7 13:54:31 -356.930672 0.197476 BFGS: 8 13:54:31 -356.934457 0.203896 BFGS: 9 13:54:31 -356.937353 0.204069 BFGS: 10 13:54:31 -356.942232 0.202064 BFGS: 11 13:54:31 -356.952254 0.196614 BFGS: 12 13:54:31 -356.962460 0.198503 BFGS: 13 13:54:31 -356.973180 0.213625 BFGS: 14 13:54:31 -356.984020 0.214744 BFGS: 15 13:54:31 -356.994775 0.204761 BFGS: 16 13:54:31 -357.004854 0.186783 BFGS: 17 13:54:31 -357.013891 0.163101 BFGS: 18 13:54:31 -357.021614 0.138696 BFGS: 19 13:54:32 -357.027846 0.127299 BFGS: 20 13:54:32 -357.032498 0.114671 BFGS: 21 13:54:32 -357.035587 0.100394 BFGS: 22 13:54:32 -357.037375 0.083600 BFGS: 23 13:54:32 -357.038346 0.074355 BFGS: 24 13:54:32 -357.040947 0.049206 BFGS: 25 13:54:32 -357.042781 0.043500 BFGS: 26 13:54:32 -357.043784 0.026418 BFGS: 27 13:54:32 -357.044125 0.027682 BFGS: 28 13:54:32 -357.044384 0.031203 BFGS: 29 13:54:32 -357.044672 0.036166 BFGS: 30 13:54:32 -357.044942 0.040855 BFGS: 31 13:54:33 -357.045172 0.043329 BFGS: 32 13:54:33 -357.045423 0.043460 BFGS: 33 13:54:33 -357.045828 0.041122 BFGS: 34 13:54:33 -357.046594 0.056344 BFGS: 35 13:54:33 -357.047962 0.071469 BFGS: 36 13:54:33 -357.049807 0.066347 BFGS: 37 13:54:33 -357.051215 0.035039 BFGS: 38 13:54:33 -357.051678 0.006787 BFGS: 39 13:54:33 -357.051739 0.003467 BFGS: 40 13:54:34 -357.051744 0.001684 BFGS: 41 13:54:34 -357.051745 0.000566 BFGS: 42 13:54:34 -357.051745 0.000119 BFGS: 43 13:54:34 -357.051745 0.000044 BFGS: 44 13:54:34 -357.051745 0.000010 BFGS: 45 13:54:34 -357.051745 0.000001 BFGS: 46 13:54:34 -357.051745 0.000000 BFGS: 47 13:54:35 -357.051745 0.000000 BFGS: 48 13:54:35 -357.051745 0.000000 BFGS: 49 13:54:35 -357.051745 0.000000 Minimization converged after 49 steps. Maximum force component: 6.662445498073489e-09 eV/Angstrom Maximum stress component: 3.3995872308432936e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.20464973e-01 4.20464973e-01 6.53478879e-01] [5.79535027e-01 5.79535027e-01 6.53478879e-01] [4.20464973e-01 5.79535027e-01 3.46521121e-01] [5.79535027e-01 4.20464973e-01 3.46521121e-01] [9.20464973e-01 9.20464973e-01 1.53478879e-01] [7.95350273e-02 7.95350273e-02 1.53478879e-01] [9.20464973e-01 7.95350273e-02 8.46521121e-01] [7.95350273e-02 9.20464973e-01 8.46521121e-01] [2.68005839e-01 2.68005839e-01 9.56976961e-01] [7.31994161e-01 7.31994161e-01 9.56976961e-01] [2.68005839e-01 7.31994161e-01 4.30230392e-02] [7.31994161e-01 2.68005839e-01 4.30230392e-02] [7.68005839e-01 7.68005839e-01 4.56976961e-01] [2.31994161e-01 2.31994161e-01 4.56976961e-01] [7.68005839e-01 2.31994161e-01 5.43023039e-01] [2.31994161e-01 7.68005839e-01 5.43023039e-01] [2.19852305e-01 9.22227195e-01 1.87090228e-01] [7.80147695e-01 7.77728047e-02 1.87090228e-01] [9.22227195e-01 7.80147695e-01 8.12909772e-01] [7.77728047e-02 2.19852305e-01 8.12909772e-01] [7.80147695e-01 9.22227195e-01 8.12909772e-01] [2.19852305e-01 7.77728047e-02 8.12909772e-01] [7.77728047e-02 7.80147695e-01 1.87090228e-01] [9.22227195e-01 2.19852305e-01 1.87090228e-01] [7.19852305e-01 4.22227195e-01 6.87090228e-01] [2.80147695e-01 5.77772805e-01 6.87090228e-01] [4.22227195e-01 2.80147695e-01 3.12909772e-01] [5.77772805e-01 7.19852305e-01 3.12909772e-01] [2.80147695e-01 4.22227195e-01 3.12909772e-01] [7.19852305e-01 5.77772805e-01 3.12909772e-01] [5.77772805e-01 2.80147695e-01 6.87090228e-01] [4.22227195e-01 7.19852305e-01 6.87090228e-01] [1.56236222e-01 1.00000000e+00 0.00000000e+00] [8.43763778e-01 1.00000000e+00 3.10367207e-36] [1.54073514e-33 8.43763778e-01 2.44978632e-33] [1.54029727e-33 1.56236222e-01 1.22489316e-33] [6.56236222e-01 5.00000000e-01 5.00000000e-01] [3.43763778e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.43763778e-01 5.00000000e-01] [5.00000000e-01 6.56236222e-01 5.00000000e-01] [2.99858345e-01 2.99858345e-01 2.52653119e-01] [7.00141655e-01 7.00141655e-01 2.52653119e-01] [2.99858345e-01 7.00141655e-01 7.47346881e-01] [7.00141655e-01 2.99858345e-01 7.47346881e-01] [7.99858345e-01 7.99858345e-01 7.52653119e-01] [2.00141655e-01 2.00141655e-01 7.52653119e-01] [7.99858345e-01 2.00141655e-01 2.47346881e-01] [2.00141655e-01 7.99858345e-01 2.47346881e-01]] cellpar = Cell([[12.899120296966288, -6.596362758403858e-37, 1.2732411291129704e-53], [1.4023522497257241e-36, 12.899120296966288, -1.0159635508816257e-16], [2.4685966537053486e-51, -4.12432691798786e-17, 5.031439486523518]]) forces = [[ 4.07853931e-09 4.07853931e-09 -6.66244550e-09] [-4.07853931e-09 -4.07853931e-09 -6.66244550e-09] [ 4.07853931e-09 -4.07853931e-09 6.66244550e-09] [-4.07853931e-09 4.07853931e-09 6.66244550e-09] [ 4.07853931e-09 4.07853931e-09 -6.66244550e-09] [-4.07853931e-09 -4.07853931e-09 -6.66244550e-09] [ 4.07853931e-09 -4.07853931e-09 6.66244550e-09] [-4.07853931e-09 4.07853931e-09 6.66244550e-09] [ 1.97909388e-09 1.97909388e-09 3.57689192e-11] [-1.97909388e-09 -1.97909388e-09 3.57689192e-11] [ 1.97909388e-09 -1.97909388e-09 -3.57689192e-11] [-1.97909388e-09 1.97909388e-09 -3.57689192e-11] [ 1.97909388e-09 1.97909388e-09 3.57689192e-11] [-1.97909388e-09 -1.97909388e-09 3.57689192e-11] [ 1.97909388e-09 -1.97909388e-09 -3.57689192e-11] [-1.97909388e-09 1.97909388e-09 -3.57689192e-11] [ 2.06557894e-10 3.51745585e-09 -1.05831501e-09] [-2.06557894e-10 -3.51745585e-09 -1.05831501e-09] [ 3.51745585e-09 -2.06557894e-10 1.05831501e-09] [-3.51745585e-09 2.06557894e-10 1.05831501e-09] [-2.06557894e-10 3.51745585e-09 1.05831501e-09] [ 2.06557894e-10 -3.51745585e-09 1.05831501e-09] [-3.51745585e-09 -2.06557894e-10 -1.05831501e-09] [ 3.51745585e-09 2.06557894e-10 -1.05831501e-09] [ 2.06557894e-10 3.51745585e-09 -1.05831501e-09] [-2.06557894e-10 -3.51745585e-09 -1.05831501e-09] [ 3.51745585e-09 -2.06557894e-10 1.05831501e-09] [-3.51745585e-09 2.06557894e-10 1.05831501e-09] [-2.06557894e-10 3.51745585e-09 1.05831501e-09] [ 2.06557894e-10 -3.51745585e-09 1.05831501e-09] [-3.51745585e-09 -2.06557894e-10 -1.05831501e-09] [ 3.51745585e-09 2.06557894e-10 -1.05831501e-09] [ 2.56908932e-09 -1.27195146e-30 1.00181741e-47] [-2.56908932e-09 1.31378301e-46 -2.53588625e-63] [-2.54390293e-30 -2.56908932e-09 2.02347218e-26] [ 1.27195146e-30 2.56908932e-09 -2.02347218e-26] [ 2.56908932e-09 -9.53963598e-31 7.51363056e-48] [-2.56908932e-09 -6.35975732e-31 5.00908704e-48] [-2.54390293e-30 -2.56908932e-09 2.02347218e-26] [ 6.35975732e-31 2.56908932e-09 -2.02347218e-26] [ 6.02027327e-09 6.02027327e-09 1.52834349e-09] [-6.02027327e-09 -6.02027327e-09 1.52834349e-09] [ 6.02027327e-09 -6.02027327e-09 -1.52834349e-09] [-6.02027327e-09 6.02027327e-09 -1.52834349e-09] [ 6.02027327e-09 6.02027327e-09 1.52834349e-09] [-6.02027327e-09 -6.02027327e-09 1.52834349e-09] [ 6.02027327e-09 -6.02027327e-09 -1.52834349e-09] [-6.02027327e-09 6.02027327e-09 -1.52834349e-09]] stress = [ 4.16215617e-12 4.16215617e-12 3.39958723e-11 -3.74422959e-26 4.95650943e-64 4.98608672e-65] energy per atom = -7.438578016606951 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0