element(s):
['Ce', 'H']
AFLOW prototype label:
AB3_cF16_225_a_bc
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.4144']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ce', 'H', 'H']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.5  0.5  0.5 ]
 [0.25 0.25 0.25]]
spacegroup =  225
cell =  [[5.4144, 0, 0], [0, 5.4144, 0], [0, 0, 5.4144]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:15:50      -20.357882         0.604814
BFGS:    1 13:15:51      -20.371827         0.470333
BFGS:    2 13:15:51      -20.396617         0.096806
BFGS:    3 13:15:52      -20.398026         0.021210
BFGS:    4 13:15:52      -20.398110         0.001361
BFGS:    5 13:15:52      -20.398111         0.000021
BFGS:    6 13:15:52      -20.398111         0.000000
BFGS:    7 13:15:53      -20.398111         0.000000
Minimization converged after 7 steps.
Maximum force component: 1.5413496743521887e-30 eV/Angstrom
Maximum stress component: 2.8740028503344547e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ce', 'Ce', 'Ce', 'Ce', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.10915331e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.57498042e-37 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 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 0.00000000e+00]
 [1.26760379e-49 5.57498042e-37 5.00000000e-01]
 [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([[5.397804679884812, 2.8547017345094883e-34, -4.772337810965984e-34], [-1.4271994873803876e-33, 5.397804679884812, 1.4772861271762886e-20], [6.535196689687e-33, 1.4772861271762558e-20, 5.397804679884812]])
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]
 [ 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]
 [ 2.63360106e-32 -6.09886562e-31  1.08670696e-30]
 [ 2.21776932e-31  1.54134967e-30  5.76620022e-31]
 [ 9.97996192e-32 -9.64729652e-31 -3.43754244e-31]
 [ 2.21776932e-32  1.13660677e-30 -8.59385610e-31]
 [ 3.96426265e-31 -1.19759543e-30 -2.38410201e-31]
 [ 4.00584583e-31  4.04742900e-31 -1.17264553e-30]
 [ 3.60387514e-31  8.20574647e-31  8.57999504e-31]
 [ 3.32665397e-31 -9.42551959e-31  6.81964065e-31]]
stress =  [ 2.87400285e-14  2.87400285e-14  2.87400285e-14  8.75819356e-30
 -2.04471544e-33 -3.32726736e-49]
energy per atom =  -1.274881715478526
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0