element(s):
['Ce']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.2365', '1.9351151']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ce']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[3.2365, 0, 0], [-1.61825, 2.8028912193483, 0], [0, 0, 6.263]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:12:24       -7.479674        2.9039
BFGS:    1 15:12:24       -7.681299        1.9935
BFGS:    2 15:12:24       -7.836475        1.2296
BFGS:    3 15:12:24       -7.931130        0.6666
BFGS:    4 15:12:24       -7.979774        0.2833
BFGS:    5 15:12:24       -7.995731        0.2744
BFGS:    6 15:12:24       -7.998956        0.2478
BFGS:    7 15:12:24       -8.000554        0.2135
BFGS:    8 15:12:24       -8.002511        0.1529
BFGS:    9 15:12:24       -8.004610        0.0698
BFGS:   10 15:12:24       -8.005685        0.0302
BFGS:   11 15:12:24       -8.005914        0.0090
BFGS:   12 15:12:24       -8.005927        0.0005
BFGS:   13 15:12:24       -8.005927        0.0000
BFGS:   14 15:12:24       -8.005927        0.0000
Minimization converged after 14 steps.
Maximum force component: 1.309964431195939e-32 eV/Angstrom
Maximum stress component: 4.584961772492559e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ce', 'Ce']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[3.643780821905912, -5.171797886011941e-17, -2.864444557334321e-36], [-1.821890410952956, 3.1556067575930604, -6.813173992432098e-36], [-2.7852975320033824e-35, -5.877639766976557e-35, 5.949749583829623]])
forces =  [[-1.30996443e-32  6.48264272e-33  1.22227209e-32]
 [ 1.30996443e-32 -1.85929714e-49 -6.11136047e-33]]
stress =  [-4.58496177e-11 -4.58496177e-11  9.45397768e-12 -1.36772145e-34
 -4.73792608e-35 -3.77602755e-28]
energy per atom =  -4.002962745574281
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0