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_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_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     -157.607378         0.727791
BFGS:    1 17:12:34     -157.631715         0.700550
BFGS:    2 17:12:34     -157.735509         0.542578
BFGS:    3 17:12:35     -157.814397         0.371727
BFGS:    4 17:12:35     -157.870283         0.238429
BFGS:    5 17:12:36     -157.911595         0.174367
BFGS:    6 17:12:36     -157.948897         0.175958
BFGS:    7 17:12:37     -157.990087         0.214599
BFGS:    8 17:12:37     -158.038279         0.258498
BFGS:    9 17:12:37     -158.092564         0.287091
BFGS:   10 17:12:37     -158.158733         0.357039
BFGS:   11 17:12:37     -158.225481         0.340866
BFGS:   12 17:12:37     -158.288950         0.306639
BFGS:   13 17:12:37     -158.346810         0.258883
BFGS:   14 17:12:37     -158.397325         0.200886
BFGS:   15 17:12:37     -158.439144         0.134463
BFGS:   16 17:12:37     -158.471088         0.060143
BFGS:   17 17:12:37     -158.488908         0.006105
BFGS:   18 17:12:37     -158.487586         0.000246
BFGS:   19 17:12:37     -158.487639         0.000001
BFGS:   20 17:12:38     -158.487639         0.000000
Minimization converged after 20 steps.
Maximum force component: 6.333612046493196e-28 eV/Angstrom
Maximum stress component: 1.1217454450525378e-11 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 2.18260778e-33 1.00000000e+00]
 [1.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.00000000e+00]
 [5.00000000e-01 0.00000000e+00 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([[7.211503394326208, 3.472277860880913e-33, -3.742266476817105e-33], [-2.8265413371310615e-33, 7.211503394326208, -1.3980246032328148e-18], [1.7223262664414636e-32, -1.3980246032328429e-18, 7.211503394326208]])
forces =  [[ 1.64977320e-28 -4.55109848e-29  8.82277563e-48]
 [ 3.64087878e-28 -4.55109848e-29  6.82664771e-29]
 [ 2.25658633e-28  1.04296007e-28 -3.79258206e-30]
 [ 3.79258206e-29  5.18398561e-28 -1.21362626e-28]
 [-9.10219695e-29  2.69273327e-28  1.89629103e-29]
 [-1.13777462e-28 -9.10219695e-29  1.05421930e-28]
 [ 1.21362626e-28 -3.94428535e-28 -2.57895580e-28]
 [ 1.70666193e-28 -4.29035846e-29  8.72293875e-29]
 [-2.57895580e-28  1.68769902e-28  7.58516413e-29]
 [-5.30961489e-29 -6.06813130e-29  8.53923555e-29]
 [ 7.58516413e-29 -7.96442233e-29 -1.51703283e-29]
 [ 2.88236237e-28  3.41332386e-29 -3.79258206e-30]
 [ 1.51703283e-28 -6.06813130e-29  2.84443655e-29]
 [-1.25155208e-28  1.51703283e-28  4.55109848e-29]
 [-2.78991818e-28  4.32354355e-28  7.58516413e-29]
 [ 1.44118118e-28  7.58516413e-30  6.82664771e-29]
 [ 1.51703283e-29 -1.51703283e-28  7.58516413e-29]
 [ 2.73065909e-28 -1.28947790e-28  1.11881171e-28]
 [-9.10219695e-29  4.17184027e-28  1.82043939e-28]
 [ 1.89629103e-28 -7.58516413e-29  9.86071337e-29]
 [ 6.06813130e-29 -1.51703283e-29 -1.13777462e-29]
 [-2.01006849e-28  5.00620832e-28 -6.06813130e-29]
 [ 6.44738951e-29 -6.33361205e-28 -1.25155208e-28]
 [-1.51703283e-28  7.20590592e-29 -9.10219695e-29]]
stress =  [-1.12174545e-11 -1.12174545e-11 -1.12174545e-11 -2.54536464e-28
  4.74976986e-60  1.00640142e-60]
energy per atom =  -6.5076385184714765
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0