element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hP9_180_i_d
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:
['5.1077', '1.0935059', '0.20837965']
model name:
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Si']
representative atom coordinates =  [[0.20837965 0.4167593  0.        ]
 [0.5        0.         0.5       ]]
spacegroup =  180
cell =  [[5.1077, 0, 0], [-2.55385, 4.4233979549098, 0], [0, 0, 5.5853]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:38:45      -60.085892         0.521961
BFGS:    1 14:38:45      -60.112324         0.386887
BFGS:    2 14:38:45      -60.147974         0.120080
BFGS:    3 14:38:45      -60.148498         0.116746
BFGS:    4 14:38:45      -60.153675         0.022606
BFGS:    5 14:38:45      -60.153723         0.013008
BFGS:    6 14:38:45      -60.153729         0.011117
BFGS:    7 14:38:45      -60.153739         0.010285
BFGS:    8 14:38:45      -60.153766         0.013146
BFGS:    9 14:38:45      -60.153821         0.015366
BFGS:   10 14:38:45      -60.153905         0.015853
BFGS:   11 14:38:45      -60.153976         0.010822
BFGS:   12 14:38:45      -60.154000         0.003279
BFGS:   13 14:38:45      -60.154003         0.000342
BFGS:   14 14:38:45      -60.154003         0.000026
BFGS:   15 14:38:45      -60.154003         0.000002
BFGS:   16 14:38:45      -60.154003         0.000000
BFGS:   17 14:38:45      -60.154003         0.000000
Minimization converged after 17 steps.
Maximum force component: 4.716407886028952e-10 eV/Angstrom
Maximum stress component: 3.071673469168129e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si']
basis =  [[2.05798522e-01 4.11597044e-01 0.00000000e+00]
 [5.88402956e-01 7.94201478e-01 6.66666667e-01]
 [2.05798522e-01 7.94201478e-01 3.33333333e-01]
 [7.94201478e-01 5.88402956e-01 4.93538795e-32]
 [4.11597044e-01 2.05798522e-01 6.66666667e-01]
 [7.94201478e-01 2.05798522e-01 3.33333333e-01]
 [5.00000000e-01 5.01977455e-17 5.00000000e-01]
 [8.65815857e-17 5.00000000e-01 1.66666667e-01]
 [5.00000000e-01 5.00000000e-01 8.33333333e-01]]
cellpar =  Cell([[5.129141561853971, 1.4935994107806354e-18, 4.047844334144954e-39], [-2.5645707809269855, 4.441966892172132, 7.00474884739259e-39], [2.2933669942582323e-38, 8.433363687402617e-37, 5.64219532122912]])
forces =  [[ 5.54699669e-26 -4.71640789e-10  7.41817885e-31]
 [ 4.08452904e-10  2.35820394e-10 -1.48363577e-30]
 [-4.08452904e-10  2.35820394e-10  1.66909024e-30]
 [-5.54699669e-26  4.71640789e-10 -5.79545222e-31]
 [-4.08452904e-10 -2.35820394e-10 -2.78181707e-31]
 [ 4.08452904e-10 -2.35820394e-10  7.41817885e-31]
 [ 6.74363209e-31 -5.84015671e-31 -2.22545365e-30]
 [ 1.01154481e-30 -5.84015671e-31  1.11272683e-30]
 [-1.01154481e-30  5.84015671e-31 -1.85454471e-30]]
stress =  [-5.92144212e-12 -5.92144212e-12 -3.07167347e-11 -1.04919387e-32
 -2.43876829e-48  8.15475719e-28]
energy per atom =  -6.683778120135225
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0