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 15:12:24      -15.978425        0.2061
BFGS:    1 15:12:24      -15.979769        0.2067
BFGS:    2 15:12:24      -16.001008        0.1560
BFGS:    3 15:12:24      -16.011522        0.0248
BFGS:    4 15:12:24      -16.011667        0.0219
BFGS:    5 15:12:24      -16.011680        0.0181
BFGS:    6 15:12:24      -16.011688        0.0163
BFGS:    7 15:12:24      -16.011723        0.0079
BFGS:    8 15:12:24      -16.011750        0.0066
BFGS:    9 15:12:24      -16.011764        0.0026
BFGS:   10 15:12:24      -16.011767        0.0007
BFGS:   11 15:12:24      -16.011767        0.0001
BFGS:   12 15:12:24      -16.011767        0.0000
BFGS:   13 15:12:24      -16.011767        0.0000
BFGS:   14 15:12:24      -16.011767        0.0000
Minimization converged after 14 steps.
Maximum force component: 1.222307938780713e-32 eV/Angstrom
Maximum stress component: 5.460658381993237e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ce', 'Ce', 'Ce', 'Ce']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.90796912e-53 2.64687932e-53 5.00000000e-01]
 [3.33333333e-01 6.66666667e-01 2.50000000e-01]
 [6.66666667e-01 3.33333333e-01 7.50000000e-01]]
cellpar =  Cell([[3.6437282367333297, 1.6578015892559875e-17, -1.2387631920941425e-37], [-1.8218641183666648, 3.1555612174977417, -4.057960788572366e-37], [-4.00443535029608e-37, -1.1159940760551697e-36, 11.899848132549893]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 4.21053919e-33 -8.10318645e-34  1.22230794e-32]
 [-4.21053919e-33  8.10318645e-34  2.30364841e-71]]
stress =  [-3.47340840e-11 -3.47340840e-11 -5.46065838e-11  5.47080431e-35
  9.47571102e-35 -3.70778133e-27]
energy per atom =  -4.002940735231615
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0