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 11:57:16      -33.572182         1.242972
BFGS:    1 11:57:16      -33.601707         1.232329
BFGS:    2 11:57:16      -33.682964         1.201213
BFGS:    3 11:57:17      -33.760756         1.168364
BFGS:    4 11:57:17      -33.834584         1.133297
BFGS:    5 11:57:17      -33.904374         1.095921
BFGS:    6 11:57:17      -33.970074         1.056151
BFGS:    7 11:57:17      -34.031646         1.013913
BFGS:    8 11:57:17      -34.089070         0.969135
BFGS:    9 11:57:17      -34.142339         0.921752
BFGS:   10 11:57:17      -34.191460         0.871702
BFGS:   11 11:57:17      -34.236445         0.818924
BFGS:   12 11:57:17      -34.277006         0.718821
BFGS:   13 11:57:17      -34.307660         0.504872
BFGS:   14 11:57:18      -34.326748         0.297117
BFGS:   15 11:57:18      -34.335007         0.099085
BFGS:   16 11:57:18      -34.335668         0.072328
BFGS:   17 11:57:18      -34.335885         0.063270
BFGS:   18 11:57:18      -34.336329         0.028568
BFGS:   19 11:57:18      -34.336481         0.011773
BFGS:   20 11:57:18      -34.336513         0.003269
BFGS:   21 11:57:18      -34.336514         0.000315
BFGS:   22 11:57:18      -34.336514         0.000018
BFGS:   23 11:57:18      -34.336514         0.000000
BFGS:   24 11:57:19      -34.336514         0.000000
Minimization converged after 24 steps.
Maximum force component: 5.466534476351209e-32 eV/Angstrom
Maximum stress component: 5.00517869200928e-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]
 [3.23265216e-50 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 5.88873679e-33 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 1.71835270e-32 7.50000000e-01]
 [1.92919018e-49 1.17774736e-32 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.9900484851391353, 1.3817826284095918e-36, 2.742441687814717e-32], [-4.6043469216588776e-38, 3.9900484851391362, 5.5235486703334845e-18], [-5.1022393505254e-34, 9.121787042630216e-18, 7.884408274619641]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 9.22146463e-33 -4.61073231e-33  2.42957088e-32]
 [ 6.14764309e-33  3.07382154e-33 -5.46653448e-32]
 [ 9.22146463e-33 -4.56765993e-50 -3.94805268e-32]
 [ 1.22952862e-32 -3.07382154e-33 -3.64435632e-32]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 8.33045046e-11  8.33045046e-11  5.00517869e-10 -1.65831345e-25
 -7.83615788e-34  2.52650920e-49]
energy per atom =  -4.292064241321233
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0