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 19:01:49 -353.431895 3.7912 BFGS: 1 19:01:49 -356.321650 1.6555 BFGS: 2 19:01:49 -356.887095 0.2076 BFGS: 3 19:01:49 -356.897613 0.1348 BFGS: 4 19:01:49 -356.901503 0.1421 BFGS: 5 19:01:49 -356.912077 0.1564 BFGS: 6 19:01:49 -356.922427 0.1776 BFGS: 7 19:01:49 -356.930672 0.1975 BFGS: 8 19:01:49 -356.934457 0.2039 BFGS: 9 19:01:50 -356.937353 0.2041 BFGS: 10 19:01:50 -356.942232 0.2021 BFGS: 11 19:01:50 -356.952254 0.1966 BFGS: 12 19:01:50 -356.962460 0.1985 BFGS: 13 19:01:50 -356.973180 0.2136 BFGS: 14 19:01:50 -356.984020 0.2147 BFGS: 15 19:01:50 -356.994775 0.2048 BFGS: 16 19:01:50 -357.004854 0.1868 BFGS: 17 19:01:50 -357.013891 0.1631 BFGS: 18 19:01:50 -357.021614 0.1387 BFGS: 19 19:01:50 -357.027846 0.1273 BFGS: 20 19:01:50 -357.032498 0.1147 BFGS: 21 19:01:50 -357.035587 0.1004 BFGS: 22 19:01:50 -357.037375 0.0836 BFGS: 23 19:01:50 -357.038346 0.0744 BFGS: 24 19:01:50 -357.040947 0.0492 BFGS: 25 19:01:50 -357.042781 0.0435 BFGS: 26 19:01:50 -357.043784 0.0264 BFGS: 27 19:01:50 -357.044125 0.0277 BFGS: 28 19:01:50 -357.044384 0.0312 BFGS: 29 19:01:50 -357.044672 0.0362 BFGS: 30 19:01:50 -357.044942 0.0409 BFGS: 31 19:01:50 -357.045172 0.0433 BFGS: 32 19:01:50 -357.045423 0.0435 BFGS: 33 19:01:50 -357.045828 0.0411 BFGS: 34 19:01:50 -357.046594 0.0563 BFGS: 35 19:01:50 -357.047962 0.0715 BFGS: 36 19:01:50 -357.049807 0.0663 BFGS: 37 19:01:50 -357.051215 0.0350 BFGS: 38 19:01:50 -357.051678 0.0068 BFGS: 39 19:01:51 -357.051739 0.0035 BFGS: 40 19:01:51 -357.051744 0.0017 BFGS: 41 19:01:51 -357.051745 0.0006 BFGS: 42 19:01:51 -357.051745 0.0001 BFGS: 43 19:01:51 -357.051745 0.0000 BFGS: 44 19:01:51 -357.051745 0.0000 BFGS: 45 19:01:51 -357.051745 0.0000 BFGS: 46 19:01:51 -357.051745 0.0000 BFGS: 47 19:01:51 -357.051745 0.0000 BFGS: 48 19:01:51 -357.051745 0.0000 BFGS: 49 19:01:51 -357.051745 0.0000 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