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_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_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 17:10:04      -49.556357        12.901515
BFGS:    1 17:10:04      -51.242448         9.901392
BFGS:    2 17:10:04      -52.585759         8.237540
BFGS:    3 17:10:04      -53.748086         7.412029
BFGS:    4 17:10:04      -54.825838         7.057978
BFGS:    5 17:10:05      -55.870747         6.942080
BFGS:    6 17:10:05      -56.907379         6.928735
BFGS:    7 17:10:05      -57.944939         6.943371
BFGS:    8 17:10:05      -58.984299         6.946109
BFGS:    9 17:10:05      -60.021955         6.916396
BFGS:   10 17:10:05      -61.052137         6.843642
BFGS:   11 17:10:05      -62.067981         6.723297
BFGS:   12 17:10:05      -63.062251         6.554754
BFGS:   13 17:10:05      -64.027843         6.340104
BFGS:   14 17:10:05      -65.070371         5.999848
BFGS:   15 17:10:05      -65.945937         5.688190
BFGS:   16 17:10:05      -66.767552         5.260058
BFGS:   17 17:10:05      -67.501966         4.412981
BFGS:   18 17:10:05      -68.209235         7.928792
BFGS:   19 17:10:05      -69.406342         5.488659
BFGS:   20 17:10:05      -69.838860         0.434880
BFGS:   21 17:10:06      -69.841814         0.044744
BFGS:   22 17:10:06      -69.841832         0.000561
BFGS:   23 17:10:06      -69.841832         0.000001
BFGS:   24 17:10:06      -69.841832         0.000000
Minimization converged after 24 steps.
Maximum force component: 2.0165330808217996e-25 eV/Angstrom
Maximum stress component: 1.6047558488067442e-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]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.55075373e-34]]
cellpar =  Cell([[4.967726084297349, 4.558564483714069e-32, -3.2991104115884516e-33], [4.209783493531363e-32, 4.967726084297349, 8.727953079345112e-18], [1.731637136526973e-32, 8.727953079345097e-18, 4.967726084297349]])
forces =  [[-2.29069547e-26 -1.39113769e-25  1.79566698e-25]
 [-2.52478114e-26  1.60515887e-25  9.93192050e-26]
 [ 2.29069547e-26 -1.44464298e-25 -1.63515110e-25]
 [ 3.52800543e-26  1.33094423e-25 -1.90947024e-25]
 [ 1.58843846e-26 -1.60515887e-25 -9.93139799e-26]
 [ 1.50483644e-27  1.39113769e-25 -1.24723770e-25]
 [-1.50483644e-27  1.56502990e-25  1.20726548e-25]
 [-3.17687693e-27 -1.22393364e-25  2.01653308e-25]
 [ 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 =  [ 1.60475585e-10  1.60475585e-10  1.60475585e-10 -1.10981524e-27
  2.79321148e-27  1.95784599e-44]
energy per atom =  -5.724139549328903
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0