element(s):
['Al', 'Ti']
AFLOW prototype label:
AB3_cF16_225_a_bc
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.5945']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ti', 'Ti']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.5  0.5  0.5 ]
 [0.25 0.25 0.25]]
spacegroup =  225
cell =  [[6.5945, 0, 0], [0, 6.5945, 0], [0, 0, 6.5945]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:35:16      -60.542400         1.829542
BFGS:    1 16:35:16      -60.683060         1.758185
BFGS:    2 16:35:16      -60.936437         1.619775
BFGS:    3 16:35:16      -61.171018         1.522597
BFGS:    4 16:35:16      -61.393636         1.445027
BFGS:    5 16:35:16      -61.604338         1.363695
BFGS:    6 16:35:16      -61.802550         1.278471
BFGS:    7 16:35:16      -61.987678         1.189219
BFGS:    8 16:35:16      -62.159108         1.095800
BFGS:    9 16:35:16      -62.316203         0.998071
BFGS:   10 16:35:16      -62.458306         0.895881
BFGS:   11 16:35:16      -62.584736         0.789078
BFGS:   12 16:35:16      -62.694791         0.677504
BFGS:   13 16:35:16      -62.787741         0.560995
BFGS:   14 16:35:16      -62.862834         0.439382
BFGS:   15 16:35:16      -62.919292         0.312493
BFGS:   16 16:35:16      -62.956309         0.180146
BFGS:   17 16:35:16      -62.973053         0.042157
BFGS:   18 16:35:16      -62.973995         0.001154
BFGS:   19 16:35:16      -62.973995         0.000007
BFGS:   20 16:35:16      -62.973995         0.000000
Minimization converged after 20 steps.
Maximum force component: 6.661450571879058e-30 eV/Angstrom
Maximum stress component: 7.38493060943153e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.19027399e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.23301464e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.23301464e-34]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 1.23301464e-34]
 [2.73784249e-50 1.23301464e-34 5.00000000e-01]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 2.50000000e-01]]
cellpar =  Cell([[6.247873713448819, 1.8813100958214238e-32, 1.3843159795670778e-33], [1.781316813230432e-32, 6.247873713448819, -8.651109589143298e-18], [-7.930129213869183e-34, -8.651109589143295e-18, 6.247873713448819]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.33485715e-30 -4.64632969e-30 -6.66145057e-30]
 [ 2.80769232e-31  3.38206595e-30  4.62065936e-31]
 [-8.34285717e-31 -5.98118683e-30 -2.72105495e-30]
 [ 3.59384617e-31  3.58101100e-30  5.05705496e-30]
 [ 6.41758244e-31 -2.59270331e-30  6.41758244e-31]
 [-3.20879122e-31  4.55648353e-30  5.62180222e-30]
 [-7.95780222e-31  4.02382419e-30  3.50400001e-30]
 [-9.97934069e-31 -3.90189012e-30 -5.37793408e-30]]
stress =  [ 7.38493061e-11  7.38493061e-11  7.38493061e-11 -1.02171271e-27
  1.36941595e-59 -1.01671229e-58]
energy per atom =  -3.935874715604247
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0