element(s):
['Ce']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8743']
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 =  225
cell =  [[4.8743, 0, 0], [0, 4.8743, 0], [0, 0, 4.8743]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:49:46      -15.690334        1.0980
BFGS:    1 16:49:46      -15.739418        0.9893
BFGS:    2 16:49:46      -15.864035        0.6815
BFGS:    3 16:49:46      -15.940963        0.4523
BFGS:    4 16:49:46      -15.991344        0.2264
BFGS:    5 16:49:46      -16.010890        0.0411
BFGS:    6 16:49:46      -16.011663        0.0058
BFGS:    7 16:49:46      -16.011679        0.0002
BFGS:    8 16:49:46      -16.011679        0.0000
BFGS:    9 16:49:46      -16.011679        0.0000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.839959925371928e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ce', 'Ce', 'Ce', 'Ce']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.65568132e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[5.152935782482876, -1.8320964859202674e-32, -1.262253454200385e-32], [-1.5131105752315468e-32, 5.152935782482876, -4.018587875218183e-18], [5.307666888830921e-32, -4.018587875218265e-18, 5.152935782482876]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-9.83995993e-12 -9.83995993e-12 -9.83995993e-12  4.17977713e-28
 -1.93419278e-35  4.05973034e-51]
energy per atom =  -4.002918780391426
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0