element(s):
['Si']
AFLOW prototype label:
A_hP4_194_f
Parameter names:
['a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.8496', '1.6527431', '0.56294015']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.33333333 0.66666667 0.56294015]]
spacegroup =  194
cell =  [[3.8496, 0, 0], [-1.9248, 3.3338513944086, 0], [0, 0, 6.3624]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:32:37      -18.097835        0.8093
BFGS:    1 15:32:38      -18.116967        0.7035
BFGS:    2 15:32:38      -18.170936        0.2661
BFGS:    3 15:32:38      -18.181295        0.0887
BFGS:    4 15:32:38      -18.181653        0.0527
BFGS:    5 15:32:38      -18.181885        0.0377
BFGS:    6 15:32:38      -18.181928        0.0382
BFGS:    7 15:32:38      -18.182208        0.0276
BFGS:    8 15:32:38      -18.182303        0.0175
BFGS:    9 15:32:38      -18.182328        0.0040
BFGS:   10 15:32:38      -18.182329        0.0004
BFGS:   11 15:32:38      -18.182329        0.0000
BFGS:   12 15:32:38      -18.182329        0.0000
BFGS:   13 15:32:38      -18.182329        0.0000
BFGS:   14 15:32:38      -18.182329        0.0000
Minimization converged after 14 steps.
Maximum force component: 1.1878220998741e-10 eV/Angstrom
Maximum stress component: 9.417365293441327e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si']
basis =  [[0.33333333 0.66666667 0.56259388]
 [0.66666666 0.33333334 0.06259388]
 [0.66666666 0.33333334 0.43740612]
 [0.33333333 0.66666667 0.93740612]]
cellpar =  Cell([[3.786421933652738, 9.991175030146875e-19, -8.359489646727132e-38], [-1.893210966826369, 3.279137583989867, -2.5018019452395744e-37], [-2.474695774289821e-36, 9.973862378685603e-36, 6.1890130551025395]])
forces =  [[ 3.24754140e-31 -2.39142740e-31 -1.18782210e-10]
 [-1.24456676e-31 -1.91455512e-46 -1.18782210e-10]
 [-3.24754140e-31  2.39142740e-31  1.18782210e-10]
 [ 1.24456676e-31  1.91455512e-46  1.18782210e-10]]
stress =  [-6.22456526e-13 -6.22456526e-13  9.41736529e-13 -6.07350540e-34
 -1.05196199e-33  2.95783840e-28]
energy per atom =  -4.474847641332487
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0