element(s):
['O', 'Si']
AFLOW prototype label:
A2B_cF12_225_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:
['4.5839']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Si']
representative atom coordinates =  [[0.25 0.25 0.25]
 [0.   0.   0.  ]]
spacegroup =  225
cell =  [[4.5839, 0, 0], [0, 4.5839, 0], [0, 0, 4.5839]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 20:25:08      -55.627446       16.8326
BFGS:    1 20:25:08      -57.893183       13.6248
BFGS:    2 20:25:08      -59.758941       11.4297
BFGS:    3 20:25:08      -61.349137        9.8999
BFGS:    4 20:25:09      -62.744392        8.7965
BFGS:    5 20:25:09      -63.996314        7.9669
BFGS:    6 20:25:09      -65.138301        7.3168
BFGS:    7 20:25:09      -66.192693        6.7902
BFGS:    8 20:25:09      -67.175465        6.3569
BFGS:    9 20:25:09      -68.099557        6.0060
BFGS:   10 20:25:09      -68.977546        5.7432
BFGS:   11 20:25:09      -69.824101        5.5905
BFGS:   12 20:25:09      -70.658268        5.5837
BFGS:   13 20:25:09      -71.505131        5.7663
BFGS:   14 20:25:09      -72.396872        6.1941
BFGS:   15 20:25:09      -73.503129        6.9716
BFGS:   16 20:25:09      -74.613835        6.2386
BFGS:   17 20:25:09      -74.418370        4.8444
BFGS:   18 20:25:09      -74.721284        3.6358
BFGS:   19 20:25:09      -74.124965        7.7748
BFGS:   20 20:25:09      -74.771290        1.9777
BFGS:   21 20:25:10      -74.759372        2.3318
BFGS:   22 20:25:10      -74.784909        0.2271
BFGS:   23 20:25:10      -74.785119        0.0408
BFGS:   24 20:25:10      -74.785122        0.0004
BFGS:   25 20:25:10      -74.785122        0.0000
BFGS:   26 20:25:10      -74.785122        0.0000
Minimization converged after 26 steps.
Maximum force component: 4.505951393198343e-29 eV/Angstrom
Maximum stress component: 3.5516187403935035e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis =  [[2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 2.50000000e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.79506177e-48 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.895975989874663, -1.0161500172885165e-32, -2.4300852619604846e-32], [-4.018265725482916e-32, 4.895975989874663, 2.0348091290055243e-17], [2.89151643247181e-32, 2.0348091290055194e-17, 4.895975989874663]])
forces =  [[-2.31734643e-29 -1.54489762e-29 -1.93112203e-29]
 [ 1.28741468e-29 -1.70582446e-29 -4.50595139e-29]
 [-1.80238056e-29 -1.28741468e-29  2.44608790e-29]
 [ 3.08979524e-29 -1.80238056e-29  7.72448810e-30]
 [ 5.14965874e-30  4.37720992e-29 -3.21853671e-29]
 [ 7.72448810e-30 -1.99549276e-29 -1.99549276e-29]
 [-3.21853671e-29 -3.60476111e-29 -9.01190279e-30]
 [-1.28741468e-29  1.02993175e-29 -3.34727818e-29]
 [ 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]]
stress =  [-3.55161874e-10 -3.55161874e-10 -3.55161874e-10 -3.34894695e-27
 -6.14311502e-31 -7.76048210e-49]
energy per atom =  -6.13608691768609
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0