element(s):
['Al', 'Ti']
AFLOW prototype label:
A3B_tI8_139_ad_b
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.8731', '2.2419509']
model name:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Al', 'Ti']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.   0.5  0.25]
 [0.   0.   0.5 ]]
spacegroup =  139
cell =  [[3.8731, 0, 0], [0, 3.8731, 0], [0, 0, 8.6833]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:53:57      -33.572182        1.2430
BFGS:    1 13:53:57      -33.601707        1.2323
BFGS:    2 13:53:57      -33.682964        1.2012
BFGS:    3 13:53:57      -33.760756        1.1684
BFGS:    4 13:53:57      -33.834584        1.1333
BFGS:    5 13:53:57      -33.904374        1.0959
BFGS:    6 13:53:57      -33.970074        1.0562
BFGS:    7 13:53:57      -34.031646        1.0139
BFGS:    8 13:53:57      -34.089070        0.9691
BFGS:    9 13:53:57      -34.142339        0.9218
BFGS:   10 13:53:57      -34.191460        0.8717
BFGS:   11 13:53:57      -34.236445        0.8189
BFGS:   12 13:53:57      -34.277006        0.7188
BFGS:   13 13:53:57      -34.307660        0.5049
BFGS:   14 13:53:57      -34.326748        0.2971
BFGS:   15 13:53:57      -34.335007        0.0991
BFGS:   16 13:53:57      -34.335668        0.0723
BFGS:   17 13:53:57      -34.335885        0.0633
BFGS:   18 13:53:58      -34.336329        0.0286
BFGS:   19 13:53:58      -34.336481        0.0118
BFGS:   20 13:53:58      -34.336513        0.0033
BFGS:   21 13:53:58      -34.336514        0.0003
BFGS:   22 13:53:58      -34.336514        0.0000
BFGS:   23 13:53:58      -34.336514        0.0000
BFGS:   24 13:53:58      -34.336514        0.0000
Minimization converged after 24 steps.
Maximum force component: 2.4590572342676452e-32 eV/Angstrom
Maximum stress component: 5.005183928091829e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 4.63376010e-33 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 2.16242138e-32 7.50000000e-01]
 [3.72231064e-70 9.26752020e-33 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 7.81666247e-34]]
cellpar =  Cell([[3.9900484851391362, -1.7328979612461035e-37, 1.001545423725574e-31], [-1.602607773962676e-37, 3.9900484851391362, -6.11285947843012e-17], [-2.930668738726707e-32, -1.3495007290957275e-16, 7.884408274619642]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-7.33764025e-65  2.45905723e-32  1.97402634e-32]
 [-3.38645884e-65 -2.45905723e-32  9.11089079e-33]
 [-1.22952862e-32 -2.45905723e-32 -4.55544540e-33]
 [-4.93841648e-70  1.22952862e-32 -1.88367026e-49]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 8.33049705e-11  8.33049705e-11  5.00518393e-10 -4.95555875e-26
  1.56723157e-33 -1.69824874e-49]
energy per atom =  -4.292064241321232
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0