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 15:47:26      -78.528534        0.4125
BFGS:    1 15:47:27      -78.534762        0.4053
BFGS:    2 15:47:27      -78.581294        0.3073
BFGS:    3 15:47:27      -78.622893        0.2600
BFGS:    4 15:47:28      -78.658148        0.2574
BFGS:    5 15:47:28      -78.685762        0.3397
BFGS:    6 15:47:28      -78.709625        0.4108
BFGS:    7 15:47:28      -78.734852        0.4644
BFGS:    8 15:47:28      -78.765790        0.4469
BFGS:    9 15:47:28      -78.793746        0.4790
BFGS:   10 15:47:29      -78.824716        0.4931
BFGS:   11 15:47:29      -78.858186        0.4885
BFGS:   12 15:47:29      -78.893068        0.4636
BFGS:   13 15:47:29      -78.927726        0.4154
BFGS:   14 15:47:29      -78.959840        0.3389
BFGS:   15 15:47:29      -78.985876        0.2917
BFGS:   16 15:47:29      -78.997644        0.2104
BFGS:   17 15:47:29      -78.999621        0.1845
BFGS:   18 15:47:29      -79.002350        0.2349
BFGS:   19 15:47:29      -79.002986        0.1292
BFGS:   20 15:47:29      -79.004283        0.1586
BFGS:   21 15:47:29      -79.005338        0.1732
BFGS:   22 15:47:30      -79.009019        0.2013
BFGS:   23 15:47:30      -79.014673        0.2131
BFGS:   24 15:47:31      -79.021658        0.1990
BFGS:   25 15:47:31      -79.028403        0.1679
BFGS:   26 15:47:31      -79.034017        0.1317
BFGS:   27 15:47:31      -79.038649        0.0941
BFGS:   28 15:47:31      -79.042283        0.0571
BFGS:   29 15:47:32      -79.044880        0.0457
BFGS:   30 15:47:33      -79.046411        0.0400
BFGS:   31 15:47:33      -79.046956        0.0277
BFGS:   32 15:47:34      -79.047317        0.0158
BFGS:   33 15:47:34      -79.047654        0.0046
BFGS:   34 15:47:35      -79.047713        0.0007
BFGS:   35 15:47:36      -79.047719        0.0001
BFGS:   36 15:47:36      -79.047718        0.0001
BFGS:   37 15:47:37      -79.047718        0.0000
BFGS:   38 15:47:37      -79.047718        0.0000
BFGS:   39 15:47:38      -79.047718        0.0000
BFGS:   40 15:47:38      -79.047718        0.0000
Minimization converged after 40 steps.
Maximum force component: 8.20238036501416e-10 eV/Angstrom
Maximum stress component: 1.3493845373003084e-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]
 [4.66601453e-33 0.00000000e+00 5.71957529e-33]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [7.79123809e-33 5.00000000e-01 2.50000000e-01]]
cellpar =  Cell([[4.665695807245843, 8.379755923208723e-39, -4.012840428477635e-40], [4.740883828162971e-38, 4.665695807245845, 2.7857150950309495e-18], [-6.899090809777068e-54, 3.8026765195623404e-18, 7.32988692909421]])
forces =  [[ 8.20238037e-10  1.58150137e-30 -1.44556531e-30]
 [-8.20238037e-10 -5.75091409e-31  3.07182628e-30]
 [ 1.51680359e-30 -8.20238037e-10 -4.90908438e-28]
 [ 8.33456231e-48  8.20238037e-10  4.91179482e-28]
 [-8.20238037e-10 -9.20146254e-31  1.44556531e-30]
 [ 8.20238037e-10  1.84029251e-30 -1.44556531e-30]
 [ 1.84029251e-30 -8.20238037e-10 -4.89733916e-28]
 [ 9.20146254e-31  8.20238037e-10  4.90456699e-28]
 [-2.76043876e-30 -1.38021938e-30 -1.44556531e-30]
 [ 1.84029251e-30 -1.84029251e-30 -1.09877087e-48]
 [ 1.84029251e-30 -1.84029251e-30 -1.09877087e-48]
 [-2.76043876e-30  1.38021938e-30  1.44556531e-30]]
stress =  [-1.55688396e-11 -1.55688396e-11  1.34938454e-10 -3.68736256e-30
 -3.28120962e-64  9.29665583e-67]
energy per atom =  -6.4913032358344624
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0