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 19:15:57     -108.492657        0.6053
BFGS:    1 19:15:57     -108.506355        0.5534
BFGS:    2 19:15:57     -108.554878        0.2805
BFGS:    3 19:15:57     -108.570341        0.2945
BFGS:    4 19:15:57     -108.588917        0.3714
BFGS:    5 19:15:57     -108.619821        0.4330
BFGS:    6 19:15:57     -108.655776        0.4599
BFGS:    7 19:15:57     -108.695229        0.4605
BFGS:    8 19:15:57     -108.735717        0.4432
BFGS:    9 19:15:57     -108.774684        0.4131
BFGS:   10 19:15:57     -108.809570        0.4087
BFGS:   11 19:15:57     -108.841676        0.4181
BFGS:   12 19:15:57     -108.867652        0.4201
BFGS:   13 19:15:57     -108.886671        0.4144
BFGS:   14 19:15:57     -108.899010        0.3991
BFGS:   15 19:15:57     -108.906976        0.3856
BFGS:   16 19:15:57     -108.912263        0.3870
BFGS:   17 19:15:57     -108.919719        0.3873
BFGS:   18 19:15:57     -108.933629        0.3871
BFGS:   19 19:15:57     -108.951257        0.3837
BFGS:   20 19:15:57     -108.972069        0.3753
BFGS:   21 19:15:57     -108.994722        0.3660
BFGS:   22 19:15:57     -109.017393        0.3444
BFGS:   23 19:15:57     -109.037756        0.3182
BFGS:   24 19:15:57     -109.056064        0.2892
BFGS:   25 19:15:57     -109.072299        0.2586
BFGS:   26 19:15:57     -109.086332        0.2269
BFGS:   27 19:15:57     -109.098092        0.1918
BFGS:   28 19:15:57     -109.107513        0.1541
BFGS:   29 19:15:57     -109.114501        0.1131
BFGS:   30 19:15:57     -109.119010        0.0687
BFGS:   31 19:15:57     -109.120999        0.0206
BFGS:   32 19:15:57     -109.121106        0.0052
BFGS:   33 19:15:57     -109.121110        0.0030
BFGS:   34 19:15:57     -109.121112        0.0001
BFGS:   35 19:15:57     -109.121112        0.0000
BFGS:   36 19:15:57     -109.121112        0.0000
BFGS:   37 19:15:57     -109.121112        0.0000
BFGS:   38 19:15:57     -109.121112        0.0000
BFGS:   39 19:15:57     -109.121112        0.0000
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