element(s):
['O', 'Si']
AFLOW prototype label:
A2B_tP3_123_h_a
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4116', '2.3361254', '0.80662489']
model name:
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Si']
representative atom coordinates =  [[0.5        0.5        0.80662489]
 [0.         0.         0.        ]]
spacegroup =  123
cell =  [[2.4116, 0, 0], [0, 2.4116, 0], [0, 0, 5.6338]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 18:16:19        4.695324       11.8363
BFGS:    1 18:16:19        2.806816       10.1829
BFGS:    2 18:16:19        1.089019        8.2266
BFGS:    3 18:16:19       -0.303706        5.9857
BFGS:    4 18:16:19       -1.207939        3.7455
BFGS:    5 18:16:19       -1.627752        2.0555
BFGS:    6 18:16:19       -1.786362        1.1161
BFGS:    7 18:16:19       -1.880370        1.0417
BFGS:    8 18:16:19       -1.962785        1.1769
BFGS:    9 18:16:19       -2.039407        1.1711
BFGS:   10 18:16:19       -2.109242        1.0785
BFGS:   11 18:16:19       -2.168816        0.9136
BFGS:   12 18:16:19       -2.213856        0.6579
BFGS:   13 18:16:19       -2.235203        0.2756
BFGS:   14 18:16:19       -2.241082        0.2071
BFGS:   15 18:16:19       -2.248562        0.2193
BFGS:   16 18:16:19       -2.250005        0.1534
BFGS:   17 18:16:19       -2.250470        0.1562
BFGS:   18 18:16:19       -2.259407        0.2365
BFGS:   19 18:16:19       -2.270465        0.2189
BFGS:   20 18:16:19       -2.278008        0.2447
BFGS:   21 18:16:19       -2.292883        0.1582
BFGS:   22 18:16:19       -2.304484        0.1373
BFGS:   23 18:16:19       -2.314154        0.1323
BFGS:   24 18:16:19       -2.322290        0.1229
BFGS:   25 18:16:19       -2.329089        0.1109
BFGS:   26 18:16:19       -2.334674        0.0971
BFGS:   27 18:16:19       -2.339134        0.0822
BFGS:   28 18:16:19       -2.342542        0.0660
BFGS:   29 18:16:19       -2.345058        0.0533
BFGS:   30 18:16:19       -2.347155        0.0463
BFGS:   31 18:16:19       -2.348909        0.0416
BFGS:   32 18:16:19       -2.350346        0.0369
BFGS:   33 18:16:19       -2.351493        0.0318
BFGS:   34 18:16:19       -2.352368        0.0262
BFGS:   35 18:16:19       -2.352992        0.0235
BFGS:   36 18:16:19       -2.353379        0.0177
BFGS:   37 18:16:19       -2.353538        0.0071
BFGS:   38 18:16:19       -2.353544        0.0008
BFGS:   39 18:16:19       -2.353544        0.0002
BFGS:   40 18:16:19       -2.353544        0.0000
BFGS:   41 18:16:19       -2.353544        0.0000
BFGS:   42 18:16:19       -2.353544        0.0000
Minimization converged after 42 steps.
Maximum force component: 8.970461873314408e-10 eV/Angstrom
Maximum stress component: 5.5103696846361273e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'Si']
basis =  [[0.5        0.5        0.84842014]
 [0.5        0.5        0.15157986]
 [0.         0.         0.        ]]
cellpar =  Cell([[2.8780570753464816, -2.6419217164248376e-35, -4.934592947713696e-32], [-4.323368904763813e-35, 2.8780570753464807, -2.4563601060438136e-16], [7.959319238406992e-32, -4.642427708895313e-16, 7.893113454692649]])
forces =  [[-1.77373962e-32  5.27608377e-26 -8.97046187e-10]
 [-1.44116344e-32 -5.27608377e-26  8.97046187e-10]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-5.51036968e-11 -5.51036968e-11 -3.28312951e-11 -4.45907579e-26
 -2.71295581e-34 -3.22661194e-49]
energy per atom =  -0.7845147216645088
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0