element(s):
['Ce', 'H']
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:
['5.4314']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ce', 'H']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.25 0.25 0.25]]
spacegroup =  225
cell =  [[5.4314, 0, 0], [0, 5.4314, 0], [0, 0, 5.4314]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:14:20      -19.360786        2.5849
BFGS:    1 14:14:20      -19.562745        1.1644
BFGS:    2 14:14:21      -19.633021        0.4362
BFGS:    3 14:14:21      -19.648471        0.1429
BFGS:    4 14:14:21      -19.650773        0.0299
BFGS:    5 14:14:21      -19.650901        0.0028
BFGS:    6 14:14:21      -19.650903        0.0001
BFGS:    7 14:14:21      -19.650903        0.0000
BFGS:    8 14:14:21      -19.650903        0.0000
Minimization converged after 8 steps.
Maximum force component: 2.9329942579540654e-31 eV/Angstrom
Maximum stress component: 5.468633840937517e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ce', 'Ce', 'Ce', 'Ce', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.11710598e-36]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 2.50000000e-01]]
cellpar =  Cell([[5.387609742338059, 2.4364350312418566e-33, -3.43383179681485e-35], [1.8399109865049556e-34, 5.387609742338059, -8.96279402002369e-20], [3.3554831466422736e-34, -8.962794020023709e-20, 5.387609742338059]])
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]
 [ 3.32037086e-32  6.64074172e-32  4.42716114e-32]
 [-8.85432229e-32 -6.64074172e-32 -4.42716114e-32]
 [ 2.21358057e-32  1.43882737e-31  2.76697572e-31]
 [-1.32814834e-31 -4.42716114e-32  1.99222251e-31]
 [-4.42716114e-32  9.96111257e-32  7.74753200e-32]
 [-2.21358057e-32 -7.74753200e-32  2.93299426e-31]
 [-5.53395143e-33 -6.64074172e-32 -1.43882737e-31]
 [-1.54950640e-31  7.47083443e-32 -1.66018543e-31]]
stress =  [ 5.46863384e-13  5.46863384e-13  5.46863384e-13 -4.93891455e-29
 -2.83098091e-34  1.30259130e-50]
energy per atom =  -1.6375749359778948
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0