element(s):
['Si']
AFLOW prototype label:
A_hP1_191_a
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.6513', '0.93471127']
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 =  191
cell =  [[2.6513, 0, 0], [-1.32565, 2.2960931530537, 0], [0, 0, 2.4782]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:55:07       -3.464902         6.168292
BFGS:    1 17:55:07       -3.957294         2.953358
BFGS:    2 17:55:07       -3.762899         4.737123
BFGS:    3 17:55:07       -3.955500         1.952477
BFGS:    4 17:55:07       -3.923685         3.289930
BFGS:    5 17:55:07       -3.991121         0.966708
BFGS:    6 17:55:07       -3.986787         2.165420
BFGS:    7 17:55:07       -3.993033         0.123846
BFGS:    8 17:55:07       -3.993142         0.055909
BFGS:    9 17:55:07       -3.993193         0.011038
BFGS:   10 17:55:07       -3.993194         0.000715
BFGS:   11 17:55:07       -3.993194         0.000001
BFGS:   12 17:55:07       -3.993194         0.000000
BFGS:   13 17:55:07       -3.993194         0.000000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.0832324396300664e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si']
basis =  [[0. 0. 0.]]
cellpar =  Cell([[2.8101065988211213, -2.3507154126764153e-17, -4.0747389106587315e-36], [-1.4050532994105607, 2.4336237019213764, -6.307686719785736e-35], [2.739700967889709e-35, -2.268147652771025e-34, 2.463506401460162]])
forces =  [[0. 0. 0.]]
stress =  [-8.83756294e-13 -8.83756294e-13 -1.08323244e-12 -6.27427287e-38
  1.81122657e-37  6.89693434e-28]
energy per atom =  -3.9224588722628004
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0