element(s):
['O', 'Si']
AFLOW prototype label:
A2B_tI12_122_d_a
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0585', '1.4508649', '0.91281159']
model name:
Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Si']
representative atom coordinates =  [[0.91281159 0.25       0.125     ]
 [0.         0.         0.        ]]
spacegroup =  122
cell =  [[5.0585, 0, 0], [0, 5.0585, 0], [0, 0, 7.3392]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:47:02     -108.492657         0.605278
BFGS:    1 13:47:02     -108.506355         0.553436
BFGS:    2 13:47:02     -108.554878         0.280544
BFGS:    3 13:47:02     -108.570341         0.294474
BFGS:    4 13:47:02     -108.588917         0.371416
BFGS:    5 13:47:02     -108.619821         0.432994
BFGS:    6 13:47:02     -108.655776         0.459944
BFGS:    7 13:47:02     -108.695229         0.460501
BFGS:    8 13:47:02     -108.735717         0.443152
BFGS:    9 13:47:02     -108.774684         0.413098
BFGS:   10 13:47:02     -108.809570         0.408684
BFGS:   11 13:47:02     -108.841676         0.418087
BFGS:   12 13:47:02     -108.867652         0.420138
BFGS:   13 13:47:02     -108.886671         0.414391
BFGS:   14 13:47:02     -108.899010         0.399057
BFGS:   15 13:47:02     -108.906976         0.385618
BFGS:   16 13:47:02     -108.912263         0.386953
BFGS:   17 13:47:02     -108.919719         0.387262
BFGS:   18 13:47:03     -108.933629         0.387090
BFGS:   19 13:47:03     -108.951257         0.383722
BFGS:   20 13:47:03     -108.972069         0.375271
BFGS:   21 13:47:03     -108.994722         0.366038
BFGS:   22 13:47:03     -109.017393         0.344386
BFGS:   23 13:47:03     -109.037756         0.318176
BFGS:   24 13:47:03     -109.056064         0.289212
BFGS:   25 13:47:03     -109.072299         0.258568
BFGS:   26 13:47:03     -109.086332         0.226851
BFGS:   27 13:47:03     -109.098092         0.191828
BFGS:   28 13:47:03     -109.107513         0.154116
BFGS:   29 13:47:03     -109.114501         0.113130
BFGS:   30 13:47:03     -109.119010         0.068730
BFGS:   31 13:47:03     -109.120999         0.020550
BFGS:   32 13:47:03     -109.121106         0.005164
BFGS:   33 13:47:03     -109.121110         0.003019
BFGS:   34 13:47:03     -109.121112         0.000060
BFGS:   35 13:47:03     -109.121112         0.000022
BFGS:   36 13:47:03     -109.121112         0.000002
BFGS:   37 13:47:03     -109.121112         0.000000
BFGS:   38 13:47:03     -109.121112         0.000000
BFGS:   39 13:47:03     -109.121112         0.000000
Minimization converged after 39 steps.
Maximum force component: 9.519363058235755e-10 eV/Angstrom
Maximum stress component: 1.9055534386471633e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis =  [[8.58065738e-01 2.50000000e-01 1.25000000e-01]
 [1.41934262e-01 7.50000000e-01 1.25000000e-01]
 [2.50000000e-01 1.41934262e-01 8.75000000e-01]
 [7.50000000e-01 8.58065738e-01 8.75000000e-01]
 [6.41934262e-01 2.50000000e-01 6.25000000e-01]
 [3.58065738e-01 7.50000000e-01 6.25000000e-01]
 [7.50000000e-01 6.41934262e-01 3.75000000e-01]
 [2.50000000e-01 3.58065738e-01 3.75000000e-01]
 [0.00000000e+00 1.03183472e-33 0.00000000e+00]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]]
cellpar =  Cell([[4.500810012537273, 4.906926498737186e-37, -5.364411710076074e-53], [-3.865568488338137e-37, 4.500810012537273, -5.024937971634014e-16], [-1.5765409521462026e-68, -7.815032575563298e-16, 7.525414513871216]])
forces =  [[ 9.51936306e-10  1.42314215e-46 -3.71031582e-31]
 [-9.51936306e-10  6.65721199e-31 -1.48412633e-30]
 [-1.77525653e-30 -9.51936306e-10  1.06279204e-25]
 [-2.21907066e-30  9.51936306e-10 -1.06279111e-25]
 [-9.51936306e-10 -8.87628265e-31 -1.48412633e-30]
 [ 9.51936306e-10 -1.10953533e-31  9.27578954e-32]
 [-8.87628265e-31 -9.51936306e-10  1.06278740e-25]
 [-3.32860599e-31  9.51936306e-10 -1.06280039e-25]
 [-1.90587241e-68  2.21907066e-31  1.48412633e-30]
 [-3.10917881e-99 -1.54124342e-46  1.48412633e-30]
 [ 5.54767666e-32 -5.54767666e-32 -1.48412633e-30]
 [ 3.10917881e-99  1.54124342e-46 -1.48412633e-30]]
stress =  [ 1.90555344e-11  1.90555344e-11 -8.32002358e-12  5.89886123e-27
  9.94774719e-80  2.17133210e-64]
energy per atom =  -9.093425992341475
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0