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 13:53:52      -24.919990        1.2048
BFGS:    1 13:53:53      -24.944145        1.1927
BFGS:    2 13:53:53      -25.013732        1.1568
BFGS:    3 13:53:53      -25.081870        1.1194
BFGS:    4 13:53:53      -25.147616        1.0799
BFGS:    5 13:53:53      -25.210770        1.0379
BFGS:    6 13:53:53      -25.271186        0.9934
BFGS:    7 13:53:53      -25.328714        0.9464
BFGS:    8 13:53:53      -25.383201        0.8967
BFGS:    9 13:53:53      -25.434496        0.8443
BFGS:   10 13:53:53      -25.482442        0.7892
BFGS:   11 13:53:53      -25.526886        0.7312
BFGS:   12 13:53:53      -25.567438        0.6356
BFGS:   13 13:53:53      -25.599539        0.4448
BFGS:   14 13:53:53      -25.621652        0.2585
BFGS:   15 13:53:53      -25.634004        0.1036
BFGS:   16 13:53:53      -25.637158        0.0728
BFGS:   17 13:53:53      -25.637345        0.0627
BFGS:   18 13:53:53      -25.637832        0.0362
BFGS:   19 13:53:53      -25.637975        0.0158
BFGS:   20 13:53:53      -25.638005        0.0017
BFGS:   21 13:53:53      -25.638006        0.0003
BFGS:   22 13:53:53      -25.638006        0.0000
BFGS:   23 13:53:53      -25.638006        0.0000
BFGS:   24 13:53:53      -25.638006        0.0000
Minimization converged after 24 steps.
Maximum force component: 2.9087159451680527e-30 eV/Angstrom
Maximum stress component: 2.643625049496389e-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 5.79194690e-33 2.50000000e-01]
 [6.98400785e-49 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 1.69897109e-32 7.50000000e-01]
 [0.00000000e+00 1.15838938e-32 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 8.81420991e-34]]
cellpar =  Cell([[3.9902229320966516, -1.1161288295040028e-36, -1.8762292370294747e-32], [-9.678659136991956e-37, 3.990222932096651, -1.3696383731826993e-17], [-1.63009022569941e-32, -2.6509537869089706e-17, 7.866102429409501]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 6.02774338e-63 -7.99228542e-32 -2.90871595e-30]
 [-2.45916475e-32  9.83665898e-32  2.52088715e-30]
 [ 3.61661053e-63  9.83665898e-32 -1.74522957e-30]
 [ 3.81758239e-63 -9.83665898e-32 -1.84218677e-30]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-1.61417266e-10 -1.61417266e-10  2.64362505e-10 -1.80986228e-25
 -1.21737785e-32  7.91571454e-48]
energy per atom =  -3.2047507262350057
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0