element(s):
['Al', 'C', 'Ti']
AFLOW prototype label:
ABC3_cP5_221_a_b_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2402']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'C', 'Ti']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]
 [0.  0.5 0.5]]
spacegroup =  221
cell =  [[4.2402, 0, 0], [0, 4.2402, 0], [0, 0, 4.2402]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 19:55:11      -24.697287         1.327758
BFGS:    1 19:55:11      -24.770128         1.231618
BFGS:    2 19:55:11      -24.934568         0.955200
BFGS:    3 19:55:12      -25.054887         0.642740
BFGS:    4 19:55:12      -25.125404         0.290540
BFGS:    5 19:55:12      -25.141671         0.032786
BFGS:    6 19:55:12      -25.141867         0.001428
BFGS:    7 19:55:12      -25.141868         0.000007
BFGS:    8 19:55:12      -25.141868         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.552646531011704e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'C', 'Ti', 'Ti', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[4.065327930691629, 7.105979274892417e-33, 2.000644620980881e-33], [-2.601394872530531e-32, 4.065327930691629, -1.2419233880167375e-18], [3.6187652948615826e-34, -1.2419233880167364e-18, 4.065327930691629]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-9.55264653e-11 -9.55264653e-11 -9.55264653e-11  2.87856687e-27
 -7.45811872e-34  2.99806895e-50]
energy per atom =  -5.0283735598362425
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0