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_PlummerTucker_2019_TiAlC__MO_736419017411_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 10:27:07      -12.655896         0.563677
BFGS:    1 10:27:07      -12.668127         0.448454
BFGS:    2 10:27:08      -12.688381         0.023485
BFGS:    3 10:27:08      -12.688435         0.000804
BFGS:    4 10:27:08      -12.688435         0.000001
BFGS:    5 10:27:08      -12.688435         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.179860314424271e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Ti']
basis =  [[4.30172066e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.10621300e-16 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.10621300e-16]
 [9.55173865e-65 1.10621300e-16 1.10621300e-16]]
cellpar =  Cell([[3.9764772040441074, -3.2531402158454445e-33, -2.0859410699303712e-33], [4.102415156933197e-33, 3.9764772040441074, -1.1419555699148567e-20], [4.686417990069947e-33, -1.1419555699149574e-20, 3.9764772040441074]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.17986031e-12 -4.17986031e-12 -4.17986031e-12 -1.04402574e-27
  5.19675457e-34  6.73394667e-50]
energy per atom =  -3.1721086455880947
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0