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_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_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 18:56:52      -28.378746         0.852306
BFGS:    1 18:56:52      -28.408537         0.778544
BFGS:    2 18:56:52      -28.501547         0.456309
BFGS:    3 18:56:52      -28.543786         0.101201
BFGS:    4 18:56:53      -28.545824         0.006367
BFGS:    5 18:56:53      -28.545832         0.000081
BFGS:    6 18:56:53      -28.545832         0.000000
BFGS:    7 18:56:53      -28.545832         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.4389037062109295e-14 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([[4.133692741210729, -1.1824098861870277e-32, -1.1001751468017607e-32], [4.962942698587884e-33, 4.133692741210729, 1.8494541176194704e-18], [1.5056512146698643e-33, 1.8494541176194635e-18, 4.133692741210729]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.43890371e-14 -4.43890371e-14 -4.43890371e-14 -1.64571612e-29
 -9.61795657e-34 -4.24793624e-49]
energy per atom =  -5.709166322845655
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0