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 11:13:35      -24.697287        1.3278
BFGS:    1 11:13:35      -24.770128        1.2316
BFGS:    2 11:13:35      -24.934568        0.9552
BFGS:    3 11:13:35      -25.054887        0.6427
BFGS:    4 11:13:35      -25.125404        0.2905
BFGS:    5 11:13:35      -25.141671        0.0328
BFGS:    6 11:13:35      -25.141867        0.0014
BFGS:    7 11:13:35      -25.141868        0.0000
BFGS:    8 11:13:35      -25.141868        0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.552621579295291e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'C', 'Ti', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 4.73745286e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 4.73745286e-35]]
cellpar =  Cell([[4.0653279306916295, -2.175245152362386e-33, -9.112519828844337e-35], [6.689188073093e-33, 4.0653279306916295, -2.4546489324109615e-18], [5.1128499317671115e-34, -2.454648932410964e-18, 4.0653279306916295]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-9.55262158e-11 -9.55262158e-11 -9.55262158e-11  4.98220897e-27
  3.17428125e-60  1.30169076e-59]
energy per atom =  -5.028373559836242
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0