element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hP12_194_cg_f
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:
['5.2773', '1.629337', '0.43768244']
model name:
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'O', 'Si']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.5        0.         0.        ]
 [0.33333333 0.66666667 0.43768244]]
spacegroup =  194
cell =  [[5.2773, 0, 0], [-2.63865, 4.5702758633916, 0], [0, 0, 8.5985]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 19:44:12      -90.913365        0.2766
BFGS:    1 19:44:12      -90.917148        0.1511
BFGS:    2 19:44:12      -90.919719        0.1785
BFGS:    3 19:44:12      -90.922041        0.1878
BFGS:    4 19:44:12      -90.927141        0.2174
BFGS:    5 19:44:12      -90.931085        0.1787
BFGS:    6 19:44:12      -90.932924        0.0866
BFGS:    7 19:44:12      -90.933300        0.0624
BFGS:    8 19:44:12      -90.933470        0.0492
BFGS:    9 19:44:12      -90.933732        0.0452
BFGS:   10 19:44:12      -90.933946        0.0360
BFGS:   11 19:44:12      -90.934028        0.0124
BFGS:   12 19:44:12      -90.934037        0.0014
BFGS:   13 19:44:12      -90.934038        0.0001
BFGS:   14 19:44:12      -90.934038        0.0000
BFGS:   15 19:44:12      -90.934038        0.0000
BFGS:   16 19:44:12      -90.934038        0.0000
Minimization converged after 16 steps.
Maximum force component: 6.3081082440907846e-09 eV/Angstrom
Maximum stress component: 2.6611568330698076e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis =  [[3.33333330e-01 6.66666670e-01 2.50000000e-01]
 [6.66666663e-01 3.33333337e-01 7.50000000e-01]
 [4.99999997e-01 3.33333335e-09 1.95749283e-53]
 [9.99999997e-01 5.00000003e-01 0.00000000e+00]
 [4.99999997e-01 5.00000003e-01 1.71280622e-53]
 [4.99999997e-01 3.33333335e-09 5.00000000e-01]
 [9.99999997e-01 5.00000003e-01 5.00000000e-01]
 [4.99999997e-01 5.00000003e-01 5.00000000e-01]
 [3.33333330e-01 6.66666670e-01 4.39336226e-01]
 [6.66666663e-01 3.33333337e-01 9.39336226e-01]
 [6.66666663e-01 3.33333337e-01 5.60663774e-01]
 [3.33333330e-01 6.66666670e-01 6.06637739e-02]]
cellpar =  Cell([[5.3020892727010365, 9.536909013416025e-19, -9.362243038199299e-37], [-2.6510446363505182, 4.591744003292057, 8.291039126303538e-37], [4.8716350313413414e-37, 2.0869358992625343e-37, 8.533762782161942]])
forces =  [[-9.80299440e-32  9.43293576e-32  4.20746990e-31]
 [ 1.55214078e-31 -8.01799539e-32 -2.80497993e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-3.48550912e-31  9.05561833e-31 -6.30810824e-09]
 [ 1.94868552e-31  2.66185656e-31 -6.30810824e-09]
 [ 9.58515008e-31 -7.54634861e-31  6.30810824e-09]
 [-1.21992819e-30 -3.01853944e-31  6.30810824e-09]]
stress =  [-3.75939423e-11 -3.75939423e-11  2.66115683e-10 -1.25823632e-33
 -7.26443078e-34 -6.74500328e-27]
energy per atom =  -7.577836460899232
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0