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 13:54:14      -60.542400        1.8295
BFGS:    1 13:54:14      -60.683060        1.7582
BFGS:    2 13:54:14      -60.936437        1.6198
BFGS:    3 13:54:14      -61.171018        1.5226
BFGS:    4 13:54:14      -61.393636        1.4450
BFGS:    5 13:54:15      -61.604338        1.3637
BFGS:    6 13:54:15      -61.802550        1.2785
BFGS:    7 13:54:15      -61.987678        1.1892
BFGS:    8 13:54:15      -62.159108        1.0958
BFGS:    9 13:54:15      -62.316203        0.9981
BFGS:   10 13:54:15      -62.458306        0.8959
BFGS:   11 13:54:16      -62.584736        0.7891
BFGS:   12 13:54:16      -62.694791        0.6775
BFGS:   13 13:54:16      -62.787741        0.5610
BFGS:   14 13:54:16      -62.862834        0.4394
BFGS:   15 13:54:16      -62.919292        0.3125
BFGS:   16 13:54:16      -62.956309        0.1801
BFGS:   17 13:54:16      -62.973053        0.0422
BFGS:   18 13:54:16      -62.973995        0.0012
BFGS:   19 13:54:16      -62.973995        0.0000
BFGS:   20 13:54:16      -62.973995        0.0000
Minimization converged after 20 steps.
Maximum force component: 2.550989019577963e-31 eV/Angstrom
Maximum stress component: 7.384914297675717e-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]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 3.42230312e-51]
 [2.73784249e-50 5.00000000e-01 0.00000000e+00]
 [3.42230312e-51 0.00000000e+00 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, -6.484339099543883e-33, 1.7540661571588568e-34], [-2.8275586097994867e-33, 6.247873713448819, -9.993902417752235e-20], [-2.778541669579889e-34, -9.993902417752253e-20, 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]
 [-7.70109893e-32  1.28351649e-32 -2.55098902e-31]
 [-2.56703298e-32  8.26263739e-32  6.41758244e-33]
 [-4.33186815e-32 -5.45494507e-32  1.86109891e-31]
 [-4.49230771e-32 -1.60439561e-33 -8.34285717e-32]
 [-1.28351649e-32  1.60439561e-33 -1.66857143e-31]
 [-6.29725277e-32 -7.05934068e-32  6.25714288e-32]
 [ 5.61538463e-32 -8.50329673e-32 -5.31456046e-32]
 [ 2.00549451e-33  5.13406595e-32 -5.29450551e-32]]
stress =  [ 7.38491430e-11  7.38491430e-11  7.38491430e-11 -1.95452875e-28
  8.42024458e-34  4.46564384e-52]
energy per atom =  -3.935874715604248
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0