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_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_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 11:07:37      -76.727929         1.733323
BFGS:    1 11:07:37      -76.853331         1.642765
BFGS:    2 11:07:38      -77.085876         1.457257
BFGS:    3 11:07:38      -77.291857         1.300549
BFGS:    4 11:07:38      -77.476365         1.158848
BFGS:    5 11:07:39      -77.639302         1.012961
BFGS:    6 11:07:39      -77.780050         0.863017
BFGS:    7 11:07:39      -77.898011         0.709150
BFGS:    8 11:07:40      -77.992606         0.551496
BFGS:    9 11:07:40      -78.063278         0.390197
BFGS:   10 11:07:40      -78.112236         0.269285
BFGS:   11 11:07:41      -78.143987         0.153427
BFGS:   12 11:07:41      -78.158074         0.033759
BFGS:   13 11:07:42      -78.158774         0.000702
BFGS:   14 11:07:42      -78.158775         0.000003
BFGS:   15 11:07:42      -78.158775         0.000000
Minimization converged after 15 steps.
Maximum force component: 2.6358766851128205e-30 eV/Angstrom
Maximum stress component: 1.7159403810392297e-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 =  [[0.0000000e+00 0.0000000e+00 0.0000000e+00]
 [0.0000000e+00 5.0000000e-01 5.0000000e-01]
 [5.0000000e-01 0.0000000e+00 5.0000000e-01]
 [5.0000000e-01 5.0000000e-01 0.0000000e+00]
 [5.0000000e-01 5.0000000e-01 5.0000000e-01]
 [5.0000000e-01 0.0000000e+00 0.0000000e+00]
 [0.0000000e+00 5.0000000e-01 0.0000000e+00]
 [7.5403972e-49 0.0000000e+00 5.0000000e-01]
 [2.5000000e-01 2.5000000e-01 2.5000000e-01]
 [7.5000000e-01 7.5000000e-01 2.5000000e-01]
 [7.5000000e-01 2.5000000e-01 7.5000000e-01]
 [2.5000000e-01 7.5000000e-01 7.5000000e-01]
 [2.5000000e-01 2.5000000e-01 7.5000000e-01]
 [7.5000000e-01 7.5000000e-01 7.5000000e-01]
 [2.5000000e-01 7.5000000e-01 2.5000000e-01]
 [7.5000000e-01 2.5000000e-01 2.5000000e-01]]
cellpar =  Cell([[6.351912545604808, -2.3065548879926515e-33, -1.2056068099523181e-32], [2.0594790203765124e-32, 6.351912545604808, -8.723835389656488e-18], [8.27651362674197e-33, -8.723835389656516e-18, 6.351912545604808]])
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]
 [ 4.43662412e-31  2.55758332e-30 -9.63987080e-31]
 [ 7.82933669e-31 -1.16135161e-30 -5.77413581e-31]
 [ 3.93097946e-31  2.63587669e-30 -5.74151357e-31]
 [ 5.74151357e-31 -1.32446279e-30  8.61227036e-31]
 [-9.65618192e-31  1.26574276e-30  6.00249146e-31]
 [ 3.26222362e-32 -1.10263158e-30 -3.39271256e-31]
 [-7.56835880e-31 -9.91715981e-31 -1.32772501e-30]
 [-6.19822488e-31  8.35129247e-31 -2.08782312e-31]]
stress =  [ 1.71594038e-11  1.71594038e-11  1.71594038e-11  1.02316235e-27
 -3.81875198e-35 -2.79966327e-51]
energy per atom =  -4.884923416270548
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0