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 10:02:13      -17.065432         0.490013
BFGS:    1 10:02:13      -17.074633         0.386091
BFGS:    2 10:02:13      -17.089400         0.009857
BFGS:    3 10:02:13      -17.089410         0.000154
BFGS:    4 10:02:13      -17.089410         0.000000
BFGS:    5 10:02:13      -17.089410         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.5405969264703063e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Ti']
basis =  [[0.000000e+00 5.000000e-01 5.000000e-01]
 [5.000000e-01 1.106213e-16 5.000000e-01]
 [5.000000e-01 5.000000e-01 1.106213e-16]
 [0.000000e+00 1.106213e-16 1.106213e-16]]
cellpar =  Cell([[3.9820127211636693, 4.6742002749150875e-33, 9.99604211678928e-35], [1.0390180891154363e-32, 3.9820127211636693, 1.3056650937245091e-19], [2.0449114258299708e-32, 1.3056650937243594e-19, 3.9820127211636693]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.54059693e-14 -1.54059693e-14 -1.54059693e-14 -4.30185225e-30
 -1.23080012e-33 -6.31893680e-49]
energy per atom =  -4.272352416739409
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0