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 12:58:38      -32.624273         1.848111
BFGS:    1 12:58:38      -32.769821         1.826961
BFGS:    2 12:58:38      -33.040693         1.784020
BFGS:    3 12:58:39      -33.304830         1.737131
BFGS:    4 12:58:39      -33.561624         1.686084
BFGS:    5 12:58:39      -33.810436         1.630659
BFGS:    6 12:58:39      -34.050592         1.570626
BFGS:    7 12:58:39      -34.281381         1.505743
BFGS:    8 12:58:39      -34.502059         1.435757
BFGS:    9 12:58:39      -34.711840         1.360405
BFGS:   10 12:58:39      -34.909899         1.279409
BFGS:   11 12:58:39      -35.095366         1.192480
BFGS:   12 12:58:39      -35.267331         1.099316
BFGS:   13 12:58:39      -35.424833         0.999598
BFGS:   14 12:58:39      -35.566866         0.892996
BFGS:   15 12:58:39      -35.692370         0.779161
BFGS:   16 12:58:39      -35.800235         0.657731
BFGS:   17 12:58:39      -35.889291         0.528327
BFGS:   18 12:58:39      -35.958314         0.390549
BFGS:   19 12:58:39      -36.006017         0.243984
BFGS:   20 12:58:39      -36.031048         0.088196
BFGS:   21 12:58:39      -36.034634         0.004260
BFGS:   22 12:58:39      -36.034643         0.000069
BFGS:   23 12:58:39      -36.034643         0.000000
BFGS:   24 12:58:39      -36.034643         0.000000
Minimization converged after 24 steps.
Maximum force component: 1.8753245473125026e-30 eV/Angstrom
Maximum stress component: 3.51058122067367e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[1.28429758e-33 1.28389060e-33 1.28389158e-33]
 [1.28371622e-33 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.49455468e-33 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.36459340e-33]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.28403166e-33 1.28418105e-33]
 [1.28353754e-33 5.00000000e-01 1.26712245e-33]
 [1.28329734e-33 1.68949660e-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([[5.927703990915557, -7.884055279173999e-33, 8.053271097872052e-34], [-2.7561801177268732e-33, 5.927703990915557, 3.4119048297698126e-18], [-7.646297275508069e-34, 3.411904829769818e-18, 5.927703990915557]])
forces =  [[ 1.21774321e-32  1.28909535e-32  1.21774321e-32]
 [ 4.87097285e-32  2.80366493e-50  4.87097285e-32]
 [ 7.61089508e-34  4.87097285e-32  1.21774321e-32]
 [ 1.21179720e-32  1.21774321e-32  4.94708180e-32]
 [-1.21774321e-32 -2.43548643e-32 -2.43548643e-32]
 [-2.43548643e-32 -2.43548643e-32 -1.21774321e-32]
 [-2.43548643e-32 -2.43548643e-32 -1.21774321e-32]
 [ 8.80368682e-66 -1.21774321e-32 -2.43548643e-32]
 [ 8.28065385e-31 -2.43548643e-32 -5.23579407e-31]
 [ 4.99274717e-31 -1.01072687e-30 -5.23629581e-31]
 [ 6.08871606e-32 -9.74194570e-32 -1.94838914e-31]
 [ 8.79138513e-65 -7.09335421e-31  1.87532455e-30]]
stress =  [-3.51058122e-14 -3.51058122e-14 -3.51058122e-14 -3.66759996e-32
  5.84650321e-35  7.49964940e-53]
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