element(s):
['Ce', 'O']
AFLOW prototype label:
AB2_tP6_136_a_f
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.2013', '0.69876762', '0.31134152']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ce', 'O']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.31134152 0.31134152 0.        ]]
spacegroup =  136
cell =  [[5.2013, 0, 0], [0, 5.2013, 0], [0, 0, 3.6345]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:15:17      -39.752564         1.233570
BFGS:    1 13:15:17      -39.806626         1.143527
BFGS:    2 13:15:17      -39.930707         0.925439
BFGS:    3 13:15:17      -40.016170         0.664288
BFGS:    4 13:15:17      -40.065024         0.375883
BFGS:    5 13:15:17      -40.083472         0.574640
BFGS:    6 13:15:17      -40.091559         0.566176
BFGS:    7 13:15:18      -40.109591         0.352590
BFGS:    8 13:15:18      -40.113909         0.191717
BFGS:    9 13:15:18      -40.116299         0.130996
BFGS:   10 13:15:18      -40.117858         0.098920
BFGS:   11 13:15:18      -40.119300         0.040475
BFGS:   12 13:15:18      -40.119721         0.019499
BFGS:   13 13:15:18      -40.119802         0.002883
BFGS:   14 13:15:18      -40.119810         0.000173
BFGS:   15 13:15:18      -40.119811         0.000007
BFGS:   16 13:15:18      -40.119811         0.000000
BFGS:   17 13:15:18      -40.119811         0.000000
Minimization converged after 17 steps.
Maximum force component: 1.2076468185788154e-09 eV/Angstrom
Maximum stress component: 1.7529809363525554e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ce', 'Ce', 'O', 'O', 'O', 'O']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [3.13427173e-01 3.13427173e-01 5.67254310e-33]
 [6.86572827e-01 6.86572827e-01 0.00000000e+00]
 [1.86572827e-01 8.13427173e-01 5.00000000e-01]
 [8.13427173e-01 1.86572827e-01 5.00000000e-01]]
cellpar =  Cell([[4.97058548802979, 2.2192047940247142e-36, 5.439998845479479e-32], [-1.4302748286040509e-35, 4.970585488029791, -2.0108383844737535e-18], [1.0227889933743065e-32, -1.4788943681895646e-18, 3.6328415736179864]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.20764682e-09 -1.20764682e-09  4.82818998e-28]
 [ 1.20764682e-09  1.20764682e-09 -4.88550611e-28]
 [ 1.20764682e-09 -1.20764682e-09  4.85684804e-28]
 [-1.20764682e-09  1.20764682e-09 -4.65624158e-28]]
stress =  [ 6.42489370e-11  6.42489370e-11 -1.75298094e-10 -1.16129557e-26
 -4.44516103e-43 -2.28038872e-59]
energy per atom =  -6.614199917050961
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0