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 10:50:38      -20.357882        0.6048
BFGS:    1 10:50:38      -20.371827        0.4703
BFGS:    2 10:50:38      -20.396617        0.0968
BFGS:    3 10:50:39      -20.398026        0.0212
BFGS:    4 10:50:39      -20.398110        0.0014
BFGS:    5 10:50:39      -20.398111        0.0000
BFGS:    6 10:50:39      -20.398111        0.0000
BFGS:    7 10:50:39      -20.398111        0.0000
Minimization converged after 7 steps.
Maximum force component: 1.4415500551495294e-31 eV/Angstrom
Maximum stress component: 4.068756789427262e-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]
 [1.26760379e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.22999217e-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 0.00000000e+00]
 [1.26760379e-49 5.00000000e-01 0.00000000e+00]
 [1.58450473e-50 0.00000000e+00 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([[5.397804679884814, 7.230497253657658e-33, 8.746453310129311e-33], [-1.1036644302937202e-32, 5.397804679884814, -1.4903427210396025e-19], [-1.299689918248728e-33, -1.4903427210396097e-19, 5.397804679884814]])
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]
 [-2.21776932e-32 -1.33066159e-31 -1.66332699e-32]
 [ 1.10888466e-32 -3.46526456e-32 -1.66332699e-32]
 [-1.38610582e-32 -1.44155006e-31 -4.15831747e-32]
 [ 1.66332699e-32 -1.91455867e-32 -2.77221164e-32]
 [-6.09886562e-32  4.43553863e-32 -8.31663493e-32]
 [-6.23747620e-32 -1.94054815e-32  3.23135920e-32]
 [-5.54442329e-32 -4.29692805e-32 -8.31663493e-33]
 [-5.54442329e-32  3.88109630e-32  6.37608678e-32]]
stress =  [ 4.06875679e-14  4.06875679e-14  4.06875679e-14  1.23016196e-29
  9.16596576e-34 -5.45806024e-51]
energy per atom =  -1.2748817154785281
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0