element(s):
['Si']
AFLOW prototype label:
A_cF8_227_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.4673']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0 0 0]]
spacegroup =  227
cell =  [[5.4673, 0, 0], [0, 5.4673, 0], [0, 0, 5.4673]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:27:53      -36.198081         0.687461
BFGS:    1 16:27:53      -36.217736         0.646736
BFGS:    2 16:27:53      -36.299114         0.437898
BFGS:    3 16:27:53      -36.348988         0.226705
BFGS:    4 16:27:53      -36.367015         0.013305
BFGS:    5 16:27:53      -36.367077         0.000071
BFGS:    6 16:27:54      -36.367077         0.000000
BFGS:    7 16:27:54      -36.367077         0.000000
Minimization converged after 7 steps.
Maximum force component: 6.739262976033127e-32 eV/Angstrom
Maximum stress component: 2.1373821125807644e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.00000000e+00 0.00000000e+00 1.06308364e-33]
 [1.73333695e-33 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 3.59586505e-33]
 [5.00000000e-01 5.75338408e-34 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([[5.355957241729114, 1.7254252445764792e-33, 1.8396735115416948e-34], [-1.3417654672167766e-33, 5.355957241729114, -1.261768354284922e-17], [4.156606593457899e-34, -1.2617683542849222e-17, 5.355957241729114]])
forces =  [[ 1.92550371e-32 -6.73926298e-32  8.25215875e-33]
 [-8.25215875e-33  6.60172700e-32 -8.25215875e-33]
 [-2.33811164e-32 -3.78223943e-33  8.25215875e-33]
 [-3.43839948e-32 -3.57593546e-32  2.47564762e-32]
 [-1.32378380e-32  2.20057567e-32 -1.06590384e-32]
 [ 5.67335914e-33  1.03683305e-49 -4.40115133e-32]
 [ 1.16045982e-33 -2.19627767e-32  1.14756583e-32]
 [ 2.33811164e-32  1.10028783e-32 -2.20057567e-32]]
stress =  [ 2.13738211e-15  2.13738211e-15  2.13738211e-15  9.83008301e-32
  3.58067588e-35 -5.09402488e-51]
energy per atom =  -4.475149946921854
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0