element(s):
['Ce']
AFLOW prototype label:
A_hP4_194_ac
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.7488', '3.2082']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ce', 'Ce']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[3.7488, 0, 0], [-1.8744, 3.2465560337071, 0], [0, 0, 12.0269]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:25:20      -15.978425         0.206131
BFGS:    1 14:25:20      -15.979769         0.206745
BFGS:    2 14:25:20      -16.001008         0.155978
BFGS:    3 14:25:20      -16.011522         0.024811
BFGS:    4 14:25:20      -16.011667         0.021873
BFGS:    5 14:25:20      -16.011680         0.018136
BFGS:    6 14:25:20      -16.011688         0.016310
BFGS:    7 14:25:20      -16.011723         0.007938
BFGS:    8 14:25:20      -16.011750         0.006644
BFGS:    9 14:25:20      -16.011764         0.002582
BFGS:   10 14:25:20      -16.011767         0.000706
BFGS:   11 14:25:20      -16.011767         0.000083
BFGS:   12 14:25:20      -16.011767         0.000003
BFGS:   13 14:25:20      -16.011767         0.000000
BFGS:   14 14:25:20      -16.011767         0.000000
Minimization converged after 14 steps.
Maximum force component: 1.2223079387807128e-32 eV/Angstrom
Maximum stress component: 5.460666473844654e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ce', 'Ce', 'Ce', 'Ce']
basis =  [[0.         0.         0.        ]
 [0.         0.         0.5       ]
 [0.33333333 0.66666667 0.25      ]
 [0.66666667 0.33333333 0.75      ]]
cellpar =  Cell([[3.643728236733327, 2.3277890553175253e-17, -8.824183801472139e-38], [-1.8218641183666635, 3.155561217497742, 3.910151924315756e-37], [3.3642938600819044e-37, -1.298600386666313e-37, 11.899848132549891]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 9.35675376e-34  1.62063729e-33  1.22230794e-32]
 [-1.87135075e-33 -1.19550897e-50  4.53193595e-71]]
stress =  [-3.47341834e-11 -3.47341834e-11 -5.46066647e-11 -5.47080431e-35
  1.61868171e-46 -4.01843780e-28]
energy per atom =  -4.002940735231618
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0