element(s):
['Al', 'Ti']
AFLOW prototype label:
AB2_cF12_216_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:
['6.4686']
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 =  216
cell =  [[6.4686, 0, 0], [0, 6.4686, 0], [0, 0, 6.4686]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:07:43      -32.624273         1.848111
BFGS:    1 11:07:43      -32.769821         1.826961
BFGS:    2 11:07:44      -33.040693         1.784020
BFGS:    3 11:07:44      -33.304830         1.737131
BFGS:    4 11:07:44      -33.561624         1.686084
BFGS:    5 11:07:44      -33.810436         1.630659
BFGS:    6 11:07:44      -34.050592         1.570626
BFGS:    7 11:07:44      -34.281381         1.505743
BFGS:    8 11:07:44      -34.502059         1.435757
BFGS:    9 11:07:45      -34.711840         1.360405
BFGS:   10 11:07:45      -34.909899         1.279409
BFGS:   11 11:07:45      -35.095366         1.192480
BFGS:   12 11:07:45      -35.267331         1.099316
BFGS:   13 11:07:45      -35.424833         0.999598
BFGS:   14 11:07:45      -35.566866         0.892996
BFGS:   15 11:07:46      -35.692370         0.779161
BFGS:   16 11:07:46      -35.800235         0.657731
BFGS:   17 11:07:46      -35.889291         0.528327
BFGS:   18 11:07:46      -35.958314         0.390549
BFGS:   19 11:07:46      -36.006017         0.243984
BFGS:   20 11:07:46      -36.031048         0.088196
BFGS:   21 11:07:47      -36.034634         0.004260
BFGS:   22 11:07:47      -36.034643         0.000069
BFGS:   23 11:07:47      -36.034643         0.000000
BFGS:   24 11:07:47      -36.034643         0.000000
Minimization converged after 24 steps.
Maximum force component: 1.0046381503459837e-30 eV/Angstrom
Maximum stress component: 3.476291919806452e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[1.66942497e-33 1.66920590e-33 1.66917455e-33]
 [1.66893175e-33 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.76259981e-33 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.77072239e-33]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.66899039e-33 1.66900557e-33]
 [1.66806457e-33 5.00000000e-01 1.78696755e-33]
 [1.66851059e-33 1.77884497e-33 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]]
cellpar =  Cell([[5.927703990915558, -7.760230168622192e-33, -1.3171375229170568e-33], [-4.133371394396435e-33, 5.927703990915558, -4.664048378327194e-19], [1.816498107699204e-33, -4.664048378327206e-19, 5.927703990915558]])
forces =  [[ 1.21774321e-32  1.21774321e-32 -1.21774321e-32]
 [-1.21774321e-32 -1.21774321e-32 -3.65322964e-32]
 [-1.21774321e-32 -1.21774321e-32 -1.21774321e-32]
 [-1.21774321e-32 -1.21774321e-32  6.08871606e-33]
 [ 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]
 [ 8.28065385e-31  3.16613235e-31  1.82661482e-31]
 [ 1.33951753e-31 -3.72933859e-31  6.39315187e-31]
 [ 1.00463815e-30  9.74194570e-32 -9.25484842e-31]
 [ 2.43548643e-31 -5.23629581e-31 -4.38387557e-31]]
stress =  [-3.47629192e-14 -3.47629192e-14 -3.47629192e-14 -3.43001264e-31
 -2.58637763e-63 -9.10892875e-64]
energy per atom =  -3.0028868792123045
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0