element(s):
['O', 'Si']
AFLOW prototype label:
A2B_tI12_122_d_a
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:
['5.0585', '1.4508649', '0.91281159']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Si']
representative atom coordinates =  [[0.91281159 0.25       0.125     ]
 [0.         0.         0.        ]]
spacegroup =  122
cell =  [[5.0585, 0, 0], [0, 5.0585, 0], [0, 0, 7.3392]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:06:40      -78.528534         0.412474
BFGS:    1 17:06:40      -78.534762         0.405286
BFGS:    2 17:06:40      -78.581294         0.307305
BFGS:    3 17:06:41      -78.622893         0.260050
BFGS:    4 17:06:41      -78.658148         0.257388
BFGS:    5 17:06:41      -78.685762         0.339733
BFGS:    6 17:06:41      -78.709625         0.410820
BFGS:    7 17:06:41      -78.734852         0.464375
BFGS:    8 17:06:41      -78.765790         0.446877
BFGS:    9 17:06:42      -78.793746         0.478988
BFGS:   10 17:06:42      -78.824716         0.493106
BFGS:   11 17:06:43      -78.858186         0.488517
BFGS:   12 17:06:43      -78.893068         0.463565
BFGS:   13 17:06:44      -78.927726         0.415386
BFGS:   14 17:06:45      -78.959840         0.338868
BFGS:   15 17:06:45      -78.985876         0.291650
BFGS:   16 17:06:46      -78.997644         0.210398
BFGS:   17 17:06:46      -78.999621         0.184502
BFGS:   18 17:06:46      -79.002350         0.234923
BFGS:   19 17:06:46      -79.002986         0.129187
BFGS:   20 17:06:47      -79.004283         0.158608
BFGS:   21 17:06:47      -79.005338         0.173201
BFGS:   22 17:06:47      -79.009019         0.201325
BFGS:   23 17:06:48      -79.014673         0.213069
BFGS:   24 17:06:48      -79.021658         0.199026
BFGS:   25 17:06:48      -79.028403         0.167949
BFGS:   26 17:06:48      -79.034017         0.131732
BFGS:   27 17:06:48      -79.038649         0.094112
BFGS:   28 17:06:49      -79.042283         0.057076
BFGS:   29 17:06:49      -79.044880         0.045672
BFGS:   30 17:06:49      -79.046411         0.040011
BFGS:   31 17:06:49      -79.046956         0.027674
BFGS:   32 17:06:49      -79.047317         0.015758
BFGS:   33 17:06:49      -79.047654         0.004567
BFGS:   34 17:06:49      -79.047713         0.000740
BFGS:   35 17:06:50      -79.047719         0.000146
BFGS:   36 17:06:50      -79.047718         0.000062
BFGS:   37 17:06:50      -79.047718         0.000011
BFGS:   38 17:06:51      -79.047718         0.000002
BFGS:   39 17:06:52      -79.047718         0.000000
BFGS:   40 17:06:53      -79.047718         0.000000
Minimization converged after 40 steps.
Maximum force component: 8.198439142865888e-10 eV/Angstrom
Maximum stress component: 1.3489876352829413e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis =  [[8.66339919e-01 2.50000000e-01 1.25000000e-01]
 [1.33660081e-01 7.50000000e-01 1.25000000e-01]
 [2.50000000e-01 1.33660081e-01 8.75000000e-01]
 [7.50000000e-01 8.66339919e-01 8.75000000e-01]
 [6.33660081e-01 2.50000000e-01 6.25000000e-01]
 [3.66339919e-01 7.50000000e-01 6.25000000e-01]
 [7.50000000e-01 6.33660081e-01 3.75000000e-01]
 [2.50000000e-01 3.66339919e-01 3.75000000e-01]
 [0.00000000e+00 2.31646580e-33 0.00000000e+00]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [6.16300815e-33 5.00000000e-01 2.50000000e-01]]
cellpar =  Cell([[4.665695807245973, 8.125401579739372e-38, -1.332110015625495e-39], [-1.4888298767390529e-37, 4.665695807245973, 1.3190982389282853e-17], [-2.2998558852215533e-38, 2.0656810324436008e-17, 7.329886929094072]])
forces =  [[ 8.19843914e-10 -4.60073127e-31  4.33669593e-30]
 [-8.19843914e-10 -8.05127973e-31  7.22782655e-31]
 [ 3.88186701e-31 -8.19843914e-10 -2.31806576e-27]
 [-1.84029251e-30  8.19843914e-10  2.31571672e-27]
 [-8.19843914e-10 -1.38021938e-30  1.08417398e-30]
 [ 8.19843914e-10 -6.90109691e-31 -1.89730447e-30]
 [ 2.61613308e-47 -8.19843914e-10 -2.31499394e-27]
 [-9.20146254e-31  8.19843914e-10  2.31716228e-27]
 [-4.60073127e-31 -8.05127973e-31 -5.42086991e-31]
 [-2.93619921e-68  9.20146254e-31  2.60146258e-48]
 [ 2.93619921e-68 -9.20146254e-31 -2.60146258e-48]
 [-1.72527423e-31  9.20146254e-31  2.60146258e-48]]
stress =  [-1.55888343e-11 -1.55888343e-11  1.34898764e-10  6.27051310e-26
 -1.09356751e-48 -5.28027233e-64]
energy per atom =  -6.491303235834333
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0