element(s):
['Ce', 'O']
AFLOW prototype label:
AB2_cF12_225_a_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.4908']
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.  ]
 [0.25 0.25 0.25]]
spacegroup =  225
cell =  [[5.4908, 0, 0], [0, 5.4908, 0], [0, 0, 5.4908]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:07:00      -83.689905        0.6477
BFGS:    1 15:07:00      -83.707694        0.6136
BFGS:    2 15:07:00      -83.787127        0.4232
BFGS:    3 15:07:00      -83.837300        0.2226
BFGS:    4 15:07:00      -83.856594        0.0106
BFGS:    5 15:07:00      -83.856716        0.0003
BFGS:    6 15:07:00      -83.856714        0.0000
BFGS:    7 15:07:00      -83.856714        0.0000
Minimization converged after 7 steps.
Maximum force component: 3.202809833923176e-26 eV/Angstrom
Maximum stress component: 2.4911708296528296e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O']
basis =  [[0.   0.   0.  ]
 [0.   0.5  0.5 ]
 [0.5  0.   0.5 ]
 [0.5  0.5  0.  ]
 [0.25 0.25 0.25]
 [0.75 0.75 0.25]
 [0.75 0.25 0.75]
 [0.25 0.75 0.75]
 [0.25 0.25 0.75]
 [0.75 0.75 0.75]
 [0.25 0.75 0.25]
 [0.75 0.25 0.25]]
cellpar =  Cell([[5.4168223987053, 2.5653938996753557e-32, -1.767668398529564e-32], [2.5120541517431666e-32, 5.4168223987053, 1.5558484135335754e-17], [1.3302418146840162e-32, 1.555848413533571e-17, 5.4168223987053]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.02099067e-26 -1.09391857e-26  2.18783714e-27]
 [ 7.29279048e-27  1.02099067e-26  9.48062762e-27]
 [ 3.28033134e-27 -1.74435857e-26 -2.36560698e-27]
 [-2.20101260e-27  1.06929472e-26 -3.73043325e-27]
 [ 7.29279048e-27 -1.75026971e-26  5.10495333e-27]
 [ 7.29279048e-27  3.13589991e-26  6.56351143e-27]
 [ 5.47101723e-27  3.20280983e-26  2.36517160e-27]
 [ 1.09527173e-26 -2.52783501e-26 -5.02091532e-27]]
stress =  [2.49117083e-11 2.49117083e-11 2.49117083e-11 5.79275212e-28
 1.34425371e-32 5.16101645e-50]
energy per atom =  -6.915624324237029
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0