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 17:12:33     -155.101412         0.495936
BFGS:    1 17:12:34     -155.112336         0.489048
BFGS:    2 17:12:35     -155.184523         0.424534
BFGS:    3 17:12:36     -155.244188         0.318201
BFGS:    4 17:12:36     -155.284153         0.160850
BFGS:    5 17:12:36     -155.297375         0.035541
BFGS:    6 17:12:36     -155.297195         0.001651
BFGS:    7 17:12:36     -155.297224         0.000009
BFGS:    8 17:12:36     -155.297224         0.000000
Minimization converged after 8 steps.
Maximum force component: 1.4939382726076809e-27 eV/Angstrom
Maximum stress component: 1.4887092044684843e-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 0.00000000e+00 1.00000000e+00]
 [1.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.00000000e+00]
 [5.00000000e-01 6.50860986e-35 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([[7.397624015527542, -2.5913697081414666e-34, 2.5543634132761298e-34], [2.7382690270278902e-33, 7.397624015527542, 8.1555041703071845e-19], [-5.019705227648271e-34, 8.155504170307205e-19, 7.397624015527542]])
forces =  [[-4.66855710e-29 -1.55618570e-29 -6.22474280e-29]
 [ 9.33711420e-29 -8.55902135e-29 -6.61378923e-29]
 [-2.56770641e-28 -3.89046425e-29 -1.22549624e-28]
 [ 8.55902135e-29  9.33711420e-29 -1.40056713e-28]
 [ 9.33711420e-29  3.89046425e-29  1.35041661e-28]
 [-9.33711420e-29 -8.75354457e-29  5.83569638e-29]
 [ 8.55902135e-29 -1.38111481e-28  1.16713928e-28]
 [-8.55902135e-29 -9.33711420e-29 -6.37063521e-29]
 [-3.42360854e-28  1.51728106e-28 -3.11237140e-28]
 [-7.19735887e-29 -4.27951068e-29 -8.12134413e-29]
 [ 4.66855710e-29 -2.33427855e-29  3.11237140e-28]
 [-2.25646927e-28 -4.66855710e-29 -1.86742284e-28]
 [-7.78092850e-29  7.78092850e-30 -7.78092850e-29]
 [-2.66496801e-28 -8.36449814e-29 -1.47837642e-28]
 [ 8.16997493e-29 -1.55618570e-28  2.64551569e-28]
 [ 1.55618570e-29 -9.33711420e-29 -6.22474280e-29]
 [-6.22474280e-29 -9.33711420e-29  3.73484568e-28]
 [ 7.46969136e-28 -2.48989712e-28  5.05760353e-28]
 [ 1.55618570e-29  1.55618570e-29  1.86742284e-28]
 [ 5.60226852e-28 -1.30386784e-46 -1.18270113e-27]
 [ 2.08913087e-61  7.46969136e-28  9.95958848e-28]
 [-1.01152071e-28 -2.40186180e-47 -2.17865998e-28]
 [ 1.36944342e-27 -1.24494856e-28 -6.22474280e-29]
 [ 1.24494856e-28  4.97979424e-28  1.49393827e-27]]
stress =  [-1.48870920e-10 -1.48870920e-10 -1.48870920e-10 -3.68846963e-27
  1.79814602e-60  1.02540008e-59]
energy per atom =  -6.374711061673145
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0