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 15:07:02      -36.198081        0.6875
BFGS:    1 15:07:02      -36.217736        0.6467
BFGS:    2 15:07:02      -36.299114        0.4379
BFGS:    3 15:07:02      -36.348988        0.2267
BFGS:    4 15:07:02      -36.367015        0.0133
BFGS:    5 15:07:02      -36.367077        0.0001
BFGS:    6 15:07:02      -36.367077        0.0000
BFGS:    7 15:07:02      -36.367077        0.0000
Minimization converged after 7 steps.
Maximum force component: 9.627518537190181e-32 eV/Angstrom
Maximum stress component: 2.137382112580765e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.00000000e+00 1.60172036e-33 1.84353109e-33]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.86984982e-33]
 [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([[5.355957241729114, -1.6295316965033678e-33, -6.348779906151931e-35], [3.067263802893477e-33, 5.355957241729114, -1.2621781182293627e-17], [7.411892528786493e-35, -1.2621781182293628e-17, 5.355957241729114]])
forces =  [[-2.75071958e-32 -8.52723070e-32  2.00951642e-49]
 [-1.37535979e-32  7.01433493e-32 -1.92550371e-32]
 [-2.95702355e-32  1.20343982e-32 -3.50716747e-32]
 [ 2.33811164e-32 -9.62751854e-32  6.87679896e-32]
 [-3.45559147e-32  4.67622329e-32 -3.30086350e-32]
 [ 2.76791158e-32 -5.50143916e-32  6.87679896e-33]
 [-1.80945773e-32 -3.02149354e-32 -2.44556163e-32]
 [ 3.71347144e-32 -3.30086350e-32  1.37535979e-33]]
stress =  [2.13738211e-15 2.13738211e-15 2.13738211e-15 4.41388730e-33
 3.58067588e-35 5.23249965e-54]
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