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 15:07:00      -39.752564        1.2336
BFGS:    1 15:07:00      -39.806626        1.1435
BFGS:    2 15:07:00      -39.930707        0.9254
BFGS:    3 15:07:00      -40.016170        0.6643
BFGS:    4 15:07:00      -40.065024        0.3759
BFGS:    5 15:07:00      -40.083472        0.5746
BFGS:    6 15:07:00      -40.091559        0.5662
BFGS:    7 15:07:00      -40.109591        0.3526
BFGS:    8 15:07:00      -40.113909        0.1917
BFGS:    9 15:07:00      -40.116299        0.1310
BFGS:   10 15:07:00      -40.117858        0.0989
BFGS:   11 15:07:00      -40.119300        0.0405
BFGS:   12 15:07:00      -40.119721        0.0195
BFGS:   13 15:07:00      -40.119802        0.0029
BFGS:   14 15:07:00      -40.119810        0.0002
BFGS:   15 15:07:00      -40.119811        0.0000
BFGS:   16 15:07:00      -40.119811        0.0000
BFGS:   17 15:07:00      -40.119811        0.0000
Minimization converged after 17 steps.
Maximum force component: 2.161448735001032e-09 eV/Angstrom
Maximum stress component: 3.637114333245154e-11 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 8.48230744e-34]
 [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([[4.97058548790415, -1.1506374821355137e-36, -2.4551914301042924e-32], [6.860495232954759e-36, 4.97058548790415, -2.3598175774709548e-17], [-3.198564307919403e-32, -1.6547969920704137e-17, 3.632841573640013]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 2.16144874e-09  2.16144874e-09 -2.19999617e-26]
 [-2.16144874e-09 -2.16144874e-09  2.19999617e-26]
 [-2.16144874e-09  2.16144874e-09 -1.79075898e-26]
 [ 2.16144874e-09 -2.16144874e-09  1.79075898e-26]]
stress =  [-3.63711433e-11 -3.63711433e-11  1.99087918e-11  1.62307270e-27
  7.15758257e-28  1.37543645e-43]
energy per atom =  -6.614199917181911
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0