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_PlummerTucker_2019_TiAlC__MO_736419017411_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 10:05:02      -24.919990         1.204824
BFGS:    1 10:05:02      -24.944145         1.192675
BFGS:    2 10:05:02      -25.013732         1.156756
BFGS:    3 10:05:02      -25.081870         1.119416
BFGS:    4 10:05:02      -25.147616         1.079870
BFGS:    5 10:05:02      -25.210770         1.037903
BFGS:    6 10:05:02      -25.271186         0.993440
BFGS:    7 10:05:02      -25.328714         0.946407
BFGS:    8 10:05:02      -25.383201         0.896732
BFGS:    9 10:05:02      -25.434496         0.844347
BFGS:   10 10:05:02      -25.482442         0.789185
BFGS:   11 10:05:02      -25.526886         0.731185
BFGS:   12 10:05:02      -25.567438         0.635614
BFGS:   13 10:05:02      -25.599539         0.444805
BFGS:   14 10:05:02      -25.621652         0.258509
BFGS:   15 10:05:02      -25.634004         0.103632
BFGS:   16 10:05:02      -25.637158         0.072825
BFGS:   17 10:05:02      -25.637345         0.062718
BFGS:   18 10:05:02      -25.637832         0.036246
BFGS:   19 10:05:02      -25.637975         0.015812
BFGS:   20 10:05:02      -25.638005         0.001706
BFGS:   21 10:05:02      -25.638006         0.000286
BFGS:   22 10:05:02      -25.638006         0.000014
BFGS:   23 10:05:02      -25.638006         0.000001
BFGS:   24 10:05:02      -25.638006         0.000000
Minimization converged after 24 steps.
Maximum force component: 4.36307391775208e-31 eV/Angstrom
Maximum stress component: 2.643623134755277e-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 0.00000000e+00 2.50000000e-01]
 [3.85185989e-34 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 1.23561534e-32 7.50000000e-01]
 [3.42952150e-49 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.9902229320966502, 4.665963388120492e-37, 1.650639457149212e-32], [3.25305105318092e-37, 3.9902229320966502, 1.0487879707476741e-16], [2.4533773139676623e-32, 2.2277464650952633e-16, 7.866102429409502]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.51200048e-64 -1.22958237e-32  4.84785991e-32]
 [ 9.22186780e-33  2.45916475e-32 -4.36307392e-31]
 [ 2.45916475e-32  3.68874712e-32  2.06034046e-31]
 [-1.22958237e-32 -2.45916475e-32 -1.21196498e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-1.61417904e-10 -1.61417904e-10  2.64362313e-10  2.84320893e-27
  3.70772058e-42  4.71833959e-59]
energy per atom =  -3.204750726235007
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0