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 16:04:47     -108.492657         0.605278
BFGS:    1 16:04:47     -108.506355         0.553436
BFGS:    2 16:04:47     -108.554878         0.280544
BFGS:    3 16:04:47     -108.570341         0.294474
BFGS:    4 16:04:47     -108.588917         0.371416
BFGS:    5 16:04:47     -108.619821         0.432994
BFGS:    6 16:04:47     -108.655776         0.459944
BFGS:    7 16:04:47     -108.695229         0.460501
BFGS:    8 16:04:47     -108.735717         0.443152
BFGS:    9 16:04:47     -108.774684         0.413098
BFGS:   10 16:04:47     -108.809570         0.408684
BFGS:   11 16:04:47     -108.841676         0.418087
BFGS:   12 16:04:47     -108.867652         0.420138
BFGS:   13 16:04:47     -108.886671         0.414391
BFGS:   14 16:04:47     -108.899010         0.399057
BFGS:   15 16:04:47     -108.906976         0.385618
BFGS:   16 16:04:47     -108.912263         0.386953
BFGS:   17 16:04:47     -108.919719         0.387262
BFGS:   18 16:04:47     -108.933629         0.387090
BFGS:   19 16:04:47     -108.951257         0.383722
BFGS:   20 16:04:47     -108.972069         0.375271
BFGS:   21 16:04:47     -108.994722         0.366038
BFGS:   22 16:04:47     -109.017393         0.344386
BFGS:   23 16:04:47     -109.037756         0.318176
BFGS:   24 16:04:47     -109.056064         0.289212
BFGS:   25 16:04:47     -109.072299         0.258568
BFGS:   26 16:04:47     -109.086332         0.226851
BFGS:   27 16:04:47     -109.098092         0.191828
BFGS:   28 16:04:47     -109.107513         0.154116
BFGS:   29 16:04:47     -109.114501         0.113130
BFGS:   30 16:04:47     -109.119010         0.068730
BFGS:   31 16:04:47     -109.120999         0.020550
BFGS:   32 16:04:47     -109.121106         0.005164
BFGS:   33 16:04:47     -109.121110         0.003019
BFGS:   34 16:04:47     -109.121112         0.000060
BFGS:   35 16:04:47     -109.121112         0.000022
BFGS:   36 16:04:47     -109.121112         0.000002
BFGS:   37 16:04:47     -109.121112         0.000000
BFGS:   38 16:04:47     -109.121112         0.000000
BFGS:   39 16:04:47     -109.121112         0.000000
Minimization converged after 39 steps.
Maximum force component: 9.519387448447825e-10 eV/Angstrom
Maximum stress component: 1.905590531108966e-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 2.30766101e-33 0.00000000e+00]
 [5.00000000e-01 2.90977037e-33 7.50000000e-01]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]]
cellpar =  Cell([[4.5008100125372765, -6.74669437221766e-37, 4.099710773755944e-40], [4.134718329681631e-37, 4.500810012537277, 4.611828644233366e-18], [3.534292767759658e-39, 5.691413346342738e-18, 7.525414513871209]])
forces =  [[ 9.51938745e-10 -1.38691916e-30 -2.68997897e-30]
 [-9.51938745e-10  1.42159214e-30 -5.56547372e-30]
 [ 4.88195546e-30 -9.51938745e-10 -9.71709299e-28]
 [-5.76958372e-30  9.51938745e-10  9.78387868e-28]
 [-9.51938745e-10  1.77525653e-30 -4.45237898e-30]
 [ 9.51938745e-10 -1.77525653e-30 -2.96825265e-30]
 [-8.74508936e-47 -9.51938745e-10 -9.71709299e-28]
 [-1.77525653e-30  9.51938745e-10  9.73193426e-28]
 [ 2.05599894e-68  2.21907066e-31  3.71031582e-31]
 [-1.10953533e-31 -4.43814133e-31 -4.54761415e-49]
 [-1.10953533e-31  3.32860599e-31  3.41071061e-49]
 [-4.60421585e-68 -4.99290899e-31 -3.71031582e-31]]
stress =  [ 1.90559053e-11  1.90559053e-11 -8.31998961e-12  1.84164721e-28
  2.91131595e-33 -5.08273124e-50]
energy per atom =  -9.093425992341485
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0