element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hP12_182_cg_f
Parameter names:
['a', 'c/a', 'z2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.1119', '1.6888046', '0.43713398', '0.4208352']
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      ]
 [0.4208352  0.         0.        ]
 [0.33333333 0.66666667 0.43713398]]
spacegroup =  182
cell =  [[5.1119, 0, 0], [-2.55595, 4.4270352616057, 0], [0, 0, 8.633]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:07:48      -91.187501         0.437298
BFGS:    1 17:07:48      -91.205187         0.415632
BFGS:    2 17:07:48      -91.223984         0.366813
BFGS:    3 17:07:48      -91.230411         0.294983
BFGS:    4 17:07:49      -91.236634         0.158462
BFGS:    5 17:07:49      -91.238226         0.111944
BFGS:    6 17:07:49      -91.240571         0.134610
BFGS:    7 17:07:49      -91.243937         0.200997
BFGS:    8 17:07:49      -91.247173         0.161577
BFGS:    9 17:07:49      -91.248464         0.057875
BFGS:   10 17:07:49      -91.248732         0.043760
BFGS:   11 17:07:49      -91.248853         0.036314
BFGS:   12 17:07:49      -91.249190         0.062177
BFGS:   13 17:07:49      -91.249797         0.095573
BFGS:   14 17:07:49      -91.250691         0.103636
BFGS:   15 17:07:49      -91.251339         0.062768
BFGS:   16 17:07:50      -91.251528         0.015533
BFGS:   17 17:07:50      -91.251546         0.000855
BFGS:   18 17:07:50      -91.251546         0.000112
BFGS:   19 17:07:50      -91.251546         0.000008
BFGS:   20 17:07:50      -91.251546         0.000000
BFGS:   21 17:07:50      -91.251546         0.000000
Minimization converged after 21 steps.
Maximum force component: 1.7408662253382373e-09 eV/Angstrom
Maximum stress component: 2.0328030342902846e-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]
 [4.17154303e-01 3.33333344e-09 4.04738629e-33]
 [9.99999997e-01 4.17154310e-01 1.17793453e-32]
 [5.82845690e-01 5.82845697e-01 2.02428884e-32]
 [5.82845690e-01 3.33333344e-09 5.00000000e-01]
 [9.99999997e-01 5.82845697e-01 5.00000000e-01]
 [4.17154303e-01 4.17154310e-01 5.00000000e-01]
 [3.33333330e-01 6.66666670e-01 4.38220505e-01]
 [6.66666663e-01 3.33333337e-01 9.38220505e-01]
 [6.66666663e-01 3.33333337e-01 5.61779495e-01]
 [3.33333330e-01 6.66666670e-01 6.17794951e-02]]
cellpar =  Cell([[5.063571735333895, 3.826908943284687e-18, 4.8930995436524745e-37], [-2.5317858676669474, 4.385181756684002, -2.307934651311974e-37], [-1.946578944390848e-37, 8.089777662622147e-37, 8.560068299581337]])
forces =  [[-6.24133404e-32  3.60343589e-32  6.75270323e-30]
 [-2.08044468e-32  1.08103077e-31  5.62725269e-31]
 [-1.74086623e-09 -1.31685215e-27  5.62725269e-31]
 [ 8.70433113e-10 -1.50763438e-09 -7.03406586e-31]
 [ 8.70433113e-10  1.50763438e-09 -1.12545054e-30]
 [ 1.74086623e-09  1.31627560e-27 -1.12545054e-30]
 [-8.70433113e-10  1.50763438e-09  1.68817581e-30]
 [-8.70433113e-10 -1.50763438e-09  1.33647251e-30]
 [ 3.32871149e-31 -1.51382764e-46 -1.60449440e-09]
 [ 6.65742297e-31 -1.15309948e-30 -1.60449440e-09]
 [ 6.65742297e-31  1.15309948e-30  1.60449440e-09]
 [ 3.32871149e-31 -5.76549742e-31  1.60449440e-09]]
stress =  [-1.35337589e-10 -1.35337589e-10 -2.03280303e-10  2.50772747e-47
  2.05998226e-47  4.85583007e-26]
energy per atom =  -7.604295530352562
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0