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 13:15:59      -76.727929         1.733323
BFGS:    1 13:15:59      -76.853331         1.642765
BFGS:    2 13:15:59      -77.085876         1.457257
BFGS:    3 13:15:59      -77.291857         1.300549
BFGS:    4 13:15:59      -77.476365         1.158848
BFGS:    5 13:15:59      -77.639302         1.012961
BFGS:    6 13:16:00      -77.780050         0.863017
BFGS:    7 13:16:00      -77.898011         0.709150
BFGS:    8 13:16:00      -77.992606         0.551496
BFGS:    9 13:16:00      -78.063278         0.390197
BFGS:   10 13:16:00      -78.112236         0.269285
BFGS:   11 13:16:00      -78.143987         0.153427
BFGS:   12 13:16:00      -78.158074         0.033759
BFGS:   13 13:16:01      -78.158774         0.000702
BFGS:   14 13:16:01      -78.158775         0.000003
BFGS:   15 13:16:01      -78.158775         0.000000
Minimization converged after 15 steps.
Maximum force component: 1.4516895109841647e-30 eV/Angstrom
Maximum stress component: 1.7159034500375314e-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]
 [4.3087984e-49 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]
 [4.3087984e-49 5.0000000e-01 0.0000000e+00]
 [5.3859980e-50 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([[6.351912545604807, -1.9951662350744728e-32, 2.793884007622633e-33], [-1.8009754582937286e-32, 6.351912545604807, 5.877714236083761e-18], [-2.8061896323855313e-33, 5.877714236083765e-18, 6.351912545604807]])
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]
 [-6.65493619e-31 -1.56586734e-31 -3.39271256e-31]
 [ 5.05644661e-32  2.77289008e-31 -1.31100612e-30]
 [-3.09911244e-31 -2.80551231e-31  4.69760201e-31]
 [-1.40112698e-63  2.90337902e-31  1.30815167e-30]
 [-2.87075679e-31 -4.43662412e-31  1.18092495e-30]
 [ 1.98995641e-31  7.82933669e-32  3.91466834e-31]
 [ 4.24089071e-32  1.37013392e-31 -4.15933512e-31]
 [-8.97111496e-32 -3.68631269e-31 -1.45168951e-30]]
stress =  [1.71590345e-11 1.71590345e-11 1.71590345e-11 4.81927658e-31
 7.63750396e-34 6.68149542e-52]
energy per atom =  -4.884923416270555
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0