element(s):
['Ti']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2228']
model name:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ti']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[4.2228, 0, 0], [0, 4.2228, 0], [0, 0, 4.2228]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:20:33      -18.921612         0.804725
BFGS:    1 15:20:33      -18.947896         0.719062
BFGS:    2 15:20:33      -19.026126         0.315377
BFGS:    3 15:20:33      -19.042743         0.037510
BFGS:    4 15:20:33      -19.042966         0.001648
BFGS:    5 15:20:33      -19.042966         0.000008
BFGS:    6 15:20:33      -19.042966         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.76133494179597e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.66040903e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.12083863009629, 7.556156796062977e-33, -7.061178888518476e-36], [7.843265097852381e-33, 4.12083863009629, -4.5763114714272576e-18], [-1.9341032637760222e-35, -4.5763114714272576e-18, 4.12083863009629]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-9.76133494e-11 -9.76133494e-11 -9.76133494e-11 -2.56628373e-29
  6.04878290e-35 -8.81898920e-53]
energy per atom =  -4.760741544691881
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0