element(s):
['Ce', 'O']
AFLOW prototype label:
AB_cF8_225_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.035']
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. ]
 [0.5 0.5 0.5]]
spacegroup =  225
cell =  [[5.035, 0, 0], [0, 5.035, 0], [0, 0, 5.035]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:26:02      -53.340473        0.1418
BFGS:    1 14:26:02      -53.341355        0.1327
BFGS:    2 14:26:02      -53.347660        0.0090
BFGS:    3 14:26:02      -53.347637        0.0005
BFGS:    4 14:26:02      -53.347640        0.0000
BFGS:    5 14:26:02      -53.347640        0.0000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.2942064063657493e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.39958443e-36 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 2.13125911e-51]
 [5.45602332e-49 5.00000000e-01 0.00000000e+00]
 [0.00000000e+00 0.00000000e+00 5.00000000e-01]]
cellpar =  Cell([[5.016311148520217, 3.201076224314664e-32, 1.7566833866596656e-34], [3.1981820939950037e-32, 5.016311148520217, 1.105809513566041e-19], [-1.4620284213164238e-33, 1.1058095135661557e-19, 5.016311148520217]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.29420641e-11 -2.29420641e-11 -2.29420641e-11 -1.64739255e-28
 -1.63278977e-34 -1.04629415e-51]
energy per atom =  -6.614128381250201
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0