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 15:14:23      -15.690334         1.097965
BFGS:    1 15:14:23      -15.739418         0.989293
BFGS:    2 15:14:23      -15.864035         0.681489
BFGS:    3 15:14:23      -15.940963         0.452263
BFGS:    4 15:14:23      -15.991344         0.226380
BFGS:    5 15:14:23      -16.010890         0.041068
BFGS:    6 15:14:23      -16.011663         0.005788
BFGS:    7 15:14:23      -16.011679         0.000223
BFGS:    8 15:14:23      -16.011679         0.000001
BFGS:    9 15:14:23      -16.011679         0.000000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.839973142380018e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ce', 'Ce', 'Ce', 'Ce']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[5.152935782482877, 8.522544060909335e-33, -1.5043406893067482e-32], [1.5943802083168234e-33, 5.152935782482877, -1.97754821182298e-17], [2.7847499478701074e-33, -1.977548211822982e-17, 5.152935782482877]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-9.83997314e-12 -9.83997314e-12 -9.83997314e-12  1.75102816e-27
 -1.59570904e-34  8.93824976e-51]
energy per atom =  -4.002918780391422
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0