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 13:54:10      -76.727929        1.7333
BFGS:    1 13:54:10      -76.853331        1.6428
BFGS:    2 13:54:10      -77.085876        1.4573
BFGS:    3 13:54:11      -77.291857        1.3005
BFGS:    4 13:54:11      -77.476365        1.1588
BFGS:    5 13:54:11      -77.639302        1.0130
BFGS:    6 13:54:11      -77.780050        0.8630
BFGS:    7 13:54:12      -77.898011        0.7091
BFGS:    8 13:54:12      -77.992606        0.5515
BFGS:    9 13:54:12      -78.063278        0.3902
BFGS:   10 13:54:13      -78.112236        0.2693
BFGS:   11 13:54:13      -78.143987        0.1534
BFGS:   12 13:54:13      -78.158074        0.0338
BFGS:   13 13:54:14      -78.158774        0.0007
BFGS:   14 13:54:14      -78.158775        0.0000
BFGS:   15 13:54:14      -78.158775        0.0000
Minimization converged after 15 steps.
Maximum force component: 6.850669602397183e-32 eV/Angstrom
Maximum stress component: 1.715953413386844e-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 6.06409465e-35 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 2.69299900e-49]
 [0.00000000e+00 5.00000000e-01 1.81922840e-34]
 [0.00000000e+00 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([[6.351912545604809, -2.3518854526005413e-32, 5.7823512097595776e-33], [-3.0793916622411624e-32, 6.351912545604809, -6.4923062548535516e-18], [-1.0174124313120398e-32, -6.492306254853567e-18, 6.351912545604809]])
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]
 [ 2.93600126e-32  6.03511370e-32 -6.85066960e-32]
 [ 4.89333543e-32  3.26222362e-33 -3.26222362e-33]
 [ 2.93600126e-32  6.36133606e-32 -2.93600126e-32]
 [ 1.79422299e-32  1.95733417e-32  5.97394700e-32]
 [ 4.56711307e-32  6.68755842e-32  1.46800063e-32]
 [-1.87577858e-32  1.46800063e-32  5.87200252e-32]
 [-4.07777953e-32 -1.14177827e-32  3.26222362e-33]
 [ 5.05644661e-32  4.56711307e-32  1.44761173e-32]]
stress =  [1.71595341e-11 1.71595341e-11 1.71595341e-11 2.06633786e-28
 1.12987716e-59 2.69264707e-59]
energy per atom =  -4.884923416270553
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0