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 17:01:19       -7.479674         2.903909
BFGS:    1 17:01:19       -7.681299         1.993488
BFGS:    2 17:01:19       -7.836475         1.229598
BFGS:    3 17:01:19       -7.931130         0.666589
BFGS:    4 17:01:19       -7.979774         0.283270
BFGS:    5 17:01:19       -7.995731         0.274356
BFGS:    6 17:01:19       -7.998956         0.247751
BFGS:    7 17:01:19       -8.000554         0.213512
BFGS:    8 17:01:19       -8.002511         0.152902
BFGS:    9 17:01:19       -8.004610         0.069830
BFGS:   10 17:01:19       -8.005685         0.030162
BFGS:   11 17:01:19       -8.005914         0.008986
BFGS:   12 17:01:19       -8.005927         0.000465
BFGS:   13 17:01:19       -8.005927         0.000002
BFGS:   14 17:01:19       -8.005927         0.000000
Minimization converged after 14 steps.
Maximum force component: 3.742755517702684e-32 eV/Angstrom
Maximum stress component: 4.58494667364114e-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([[3.643780821905913, -5.635487205482916e-17, -4.545160089589811e-36], [-1.8218904109529566, 3.1556067575930635, -1.0951507995518574e-35], [-5.382414580623968e-35, -1.0252385553054708e-34, 5.949749583829619]])
forces =  [[ 3.74275552e-32 -1.94479282e-32 -1.22227209e-32]
 [ 1.87137776e-33  3.24132136e-33  1.22227209e-32]]
stress =  [-4.58494667e-11 -4.58494667e-11  9.45385057e-12 -2.18835432e-34
 -9.15582279e-47 -2.47131578e-26]
energy per atom =  -4.002962745574282
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0