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 16:50:13       -7.688296         1.621453
BFGS:    1 16:50:13       -7.785884         1.199459
BFGS:    2 16:50:13       -7.910614         0.508634
BFGS:    3 16:50:13       -7.946103         0.153171
BFGS:    4 16:50:13       -7.950490         0.034719
BFGS:    5 16:50:13       -7.950759         0.004090
BFGS:    6 16:50:13       -7.950763         0.000148
BFGS:    7 16:50:14       -7.950763         0.000001
BFGS:    8 16:50:14       -7.950763         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.776321861238071e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ce', 'Ce']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[4.061195560771219, 9.007945501976572e-33, -7.4738651433314226e-34], [4.242595063876145e-33, 4.061195560771221, 2.7451767556158355e-17], [-6.103041533541215e-34, 2.745176755615834e-17, 4.061195560771219]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.77632186e-12 -3.77632186e-12 -3.77632186e-12 -4.15127616e-28
 -4.35942738e-34 -5.20377096e-50]
energy per atom =  -3.9753803747454652
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0