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 16:21:10        4.695324        11.836321
BFGS:    1 16:21:10        2.806816        10.182941
BFGS:    2 16:21:10        1.089019         8.226631
BFGS:    3 16:21:10       -0.303706         5.985739
BFGS:    4 16:21:10       -1.207939         3.745534
BFGS:    5 16:21:10       -1.627752         2.055549
BFGS:    6 16:21:10       -1.786362         1.116078
BFGS:    7 16:21:10       -1.880370         1.041750
BFGS:    8 16:21:10       -1.962785         1.176855
BFGS:    9 16:21:10       -2.039407         1.171130
BFGS:   10 16:21:10       -2.109242         1.078548
BFGS:   11 16:21:10       -2.168816         0.913640
BFGS:   12 16:21:10       -2.213856         0.657877
BFGS:   13 16:21:10       -2.235203         0.275575
BFGS:   14 16:21:10       -2.241082         0.207063
BFGS:   15 16:21:10       -2.248562         0.219252
BFGS:   16 16:21:11       -2.250005         0.153369
BFGS:   17 16:21:11       -2.250470         0.156158
BFGS:   18 16:21:11       -2.259407         0.236483
BFGS:   19 16:21:11       -2.270465         0.218902
BFGS:   20 16:21:11       -2.278008         0.244725
BFGS:   21 16:21:11       -2.292883         0.158193
BFGS:   22 16:21:11       -2.304484         0.137265
BFGS:   23 16:21:11       -2.314154         0.132261
BFGS:   24 16:21:11       -2.322290         0.122854
BFGS:   25 16:21:11       -2.329089         0.110850
BFGS:   26 16:21:11       -2.334674         0.097145
BFGS:   27 16:21:11       -2.339134         0.082153
BFGS:   28 16:21:11       -2.342542         0.066017
BFGS:   29 16:21:11       -2.345058         0.053264
BFGS:   30 16:21:11       -2.347155         0.046329
BFGS:   31 16:21:11       -2.348909         0.041627
BFGS:   32 16:21:11       -2.350346         0.036903
BFGS:   33 16:21:11       -2.351493         0.031827
BFGS:   34 16:21:11       -2.352368         0.026174
BFGS:   35 16:21:11       -2.352992         0.023522
BFGS:   36 16:21:11       -2.353379         0.017713
BFGS:   37 16:21:11       -2.353538         0.007085
BFGS:   38 16:21:11       -2.353544         0.000827
BFGS:   39 16:21:11       -2.353544         0.000157
BFGS:   40 16:21:11       -2.353544         0.000018
BFGS:   41 16:21:11       -2.353544         0.000000
BFGS:   42 16:21:11       -2.353544         0.000000
Minimization converged after 42 steps.
Maximum force component: 8.970015806519804e-10 eV/Angstrom
Maximum stress component: 5.510286971286933e-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([[2.878057075346481, 3.151863106843115e-35, -1.8679663231759435e-32], [-8.01150942156798e-36, 2.8780570753464807, -1.113158612993425e-16], [-1.2835882161859428e-31, -2.683962608568632e-16, 7.893113454693249]])
forces =  [[ 6.65152358e-33  3.05015089e-26 -8.97001581e-10]
 [-1.10858726e-32 -3.05015089e-26  8.97001581e-10]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-5.51028697e-11 -5.51028697e-11 -3.28294687e-11  2.24559968e-26
 -5.42591155e-34  4.35385204e-49]
energy per atom =  -0.7845147216645089
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0