element(s):
['Ce']
AFLOW prototype label:
A_cI2_229_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.8113']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ce']
representative atom coordinates =  [[0 0 0]]
spacegroup =  229
cell =  [[3.8113, 0, 0], [0, 3.8113, 0], [0, 0, 3.8113]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:46:43       -7.688296        1.6215
BFGS:    1 17:46:43       -7.785884        1.1995
BFGS:    2 17:46:43       -7.910614        0.5086
BFGS:    3 17:46:43       -7.946103        0.1532
BFGS:    4 17:46:43       -7.950490        0.0347
BFGS:    5 17:46:43       -7.950759        0.0041
BFGS:    6 17:46:43       -7.950763        0.0001
BFGS:    7 17:46:43       -7.950763        0.0000
BFGS:    8 17:46:43       -7.950763        0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.776321854841964e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ce', 'Ce']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[4.0611955607712185, -9.251718908315219e-33, 7.624457907012882e-33], [-3.298779545465558e-32, 4.06119556077122, 4.2332445550968556e-19], [-7.371681807913401e-33, 4.2332445550971946e-19, 4.0611955607712185]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.77632185e-12 -3.77632185e-12 -3.77632185e-12 -2.01324086e-29
  2.49110136e-34  1.33058547e-51]
energy per atom =  -3.9753803747454683
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0