element(s):
['O', 'Si']
AFLOW prototype label:
A2B_cF24_227_c_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.4593']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Si']
representative atom coordinates =  [[0.125 0.125 0.125]
 [0.    0.    0.   ]]
spacegroup =  227
cell =  [[7.4593, 0, 0], [0, 7.4593, 0], [0, 0, 7.4593]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 18:53:53     -155.101412        0.4959
BFGS:    1 18:53:53     -155.112336        0.4890
BFGS:    2 18:53:53     -155.184523        0.4245
BFGS:    3 18:53:53     -155.244188        0.3182
BFGS:    4 18:53:53     -155.284153        0.1608
BFGS:    5 18:53:53     -155.297375        0.0355
BFGS:    6 18:53:53     -155.297195        0.0017
BFGS:    7 18:53:53     -155.297224        0.0000
BFGS:    8 18:53:53     -155.297224        0.0000
Minimization converged after 8 steps.
Maximum force component: 2.781681939881345e-28 eV/Angstrom
Maximum stress component: 1.5007262712390639e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[1.25000000e-01 1.25000000e-01 1.25000000e-01]
 [8.75000000e-01 3.75000000e-01 6.25000000e-01]
 [3.75000000e-01 6.25000000e-01 8.75000000e-01]
 [6.25000000e-01 8.75000000e-01 3.75000000e-01]
 [3.75000000e-01 8.75000000e-01 6.25000000e-01]
 [8.75000000e-01 6.25000000e-01 3.75000000e-01]
 [6.25000000e-01 3.75000000e-01 8.75000000e-01]
 [1.25000000e-01 6.25000000e-01 6.25000000e-01]
 [8.75000000e-01 8.75000000e-01 1.25000000e-01]
 [3.75000000e-01 1.25000000e-01 3.75000000e-01]
 [3.75000000e-01 3.75000000e-01 1.25000000e-01]
 [8.75000000e-01 1.25000000e-01 8.75000000e-01]
 [6.25000000e-01 1.25000000e-01 6.25000000e-01]
 [1.25000000e-01 8.75000000e-01 8.75000000e-01]
 [1.25000000e-01 3.75000000e-01 3.75000000e-01]
 [6.25000000e-01 6.25000000e-01 1.25000000e-01]
 [1.00000000e+00 6.41980322e-34 1.00000000e+00]
 [1.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.00000000e+00]
 [5.00000000e-01 1.04137758e-34 5.00000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]]
cellpar =  Cell([[7.3976240155271595, 2.7770799151829e-34, 5.592026478333134e-34], [4.1420303679918065e-34, 7.3976240155271595, 3.491703927773949e-18], [1.5776233536102545e-33, 3.491703927773949e-18, 7.3976240155271595]])
forces =  [[ 1.28385320e-28 -2.33427855e-29  5.83569638e-30]
 [ 4.66855710e-29  2.17865998e-28 -3.89046425e-30]
 [-7.19735887e-29  3.89046425e-29  1.05042535e-28]
 [ 3.11237140e-29 -2.52880176e-29  1.94523213e-28]
 [ 1.01152071e-28 -6.22474280e-29 -1.94523213e-29]
 [ 2.83426400e-30  9.33711420e-29  3.11237140e-29]
 [ 7.78092850e-30  1.63399499e-28  6.22474280e-29]
 [ 1.47837642e-28  3.11237140e-29  1.26440088e-29]
 [-1.12823463e-28 -8.94806778e-29 -1.42001945e-28]
 [-2.33427855e-29  1.35089153e-28  3.11237140e-29]
 [-9.33711420e-29  7.78092850e-29 -5.39801915e-29]
 [-8.70947290e-29  4.06219178e-29  1.32822881e-29]
 [ 1.86742284e-28 -1.55618570e-29  1.55618570e-29]
 [ 9.72616063e-30  1.36166249e-29  5.44664995e-29]
 [-1.94523213e-29 -6.22474280e-29  1.08932999e-28]
 [ 1.24494856e-28 -4.66855710e-29  3.79320265e-29]
 [ 7.78092850e-29 -3.11237140e-29 -1.63399499e-28]
 [-8.94806778e-29 -1.08932999e-28  5.34938835e-29]
 [ 1.24494856e-28  1.08932999e-28 -1.01152071e-28]
 [ 7.73663771e-63 -1.55618570e-29  4.03635666e-29]
 [ 3.11237140e-29 -2.02304141e-28 -9.54882490e-47]
 [-6.22474280e-29  2.17865998e-28  2.78168194e-28]
 [-8.55902135e-29  1.01152071e-28 -1.12823463e-28]
 [-2.17865998e-28  4.66855710e-29 -1.55618570e-28]]
stress =  [-1.50072627e-10 -1.50072627e-10 -1.50072627e-10  1.73534629e-27
 -3.84401131e-32 -1.21237971e-48]
energy per atom =  -6.374711061340062
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0