element(s):
['Al', 'Ti']
AFLOW prototype label:
A3B_cP4_221_c_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0145']
model name:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ti']
representative atom coordinates =  [[0.  0.5 0.5]
 [0.  0.  0. ]]
spacegroup =  221
cell =  [[4.0145, 0, 0], [0, 4.0145, 0], [0, 0, 4.0145]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:22:35      -17.065432         0.490013
BFGS:    1 09:22:35      -17.074633         0.386091
BFGS:    2 09:22:35      -17.089400         0.009857
BFGS:    3 09:22:35      -17.089410         0.000154
BFGS:    4 09:22:35      -17.089410         0.000000
BFGS:    5 09:22:35      -17.089410         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6282793690040558e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Ti']
basis =  [[0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.10621300e-16 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.10621300e-16]
 [1.14461526e-64 1.10621300e-16 1.10621300e-16]]
cellpar =  Cell([[3.9820127211636684, 1.5767499212948714e-32, -5.708641454158085e-33], [7.297436449027302e-33, 3.9820127211636684, 1.2853598354490952e-19], [-6.590108158261014e-34, 1.2853598354490824e-19, 3.9820127211636684]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.62827937e-14 -1.62827937e-14 -1.62827937e-14  3.54611316e-31
 -2.59115814e-34  1.11684724e-50]
energy per atom =  -4.272352416739405
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0