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 15:27:39      -33.572182         1.242972
BFGS:    1 15:27:39      -33.601707         1.232329
BFGS:    2 15:27:39      -33.682964         1.201213
BFGS:    3 15:27:39      -33.760756         1.168364
BFGS:    4 15:27:39      -33.834584         1.133297
BFGS:    5 15:27:39      -33.904374         1.095921
BFGS:    6 15:27:39      -33.970074         1.056151
BFGS:    7 15:27:39      -34.031646         1.013913
BFGS:    8 15:27:39      -34.089070         0.969135
BFGS:    9 15:27:39      -34.142339         0.921752
BFGS:   10 15:27:39      -34.191460         0.871702
BFGS:   11 15:27:39      -34.236445         0.818924
BFGS:   12 15:27:39      -34.277006         0.718821
BFGS:   13 15:27:39      -34.307660         0.504872
BFGS:   14 15:27:39      -34.326748         0.297117
BFGS:   15 15:27:39      -34.335007         0.099085
BFGS:   16 15:27:39      -34.335668         0.072328
BFGS:   17 15:27:39      -34.335885         0.063270
BFGS:   18 15:27:39      -34.336329         0.028568
BFGS:   19 15:27:39      -34.336481         0.011773
BFGS:   20 15:27:39      -34.336513         0.003269
BFGS:   21 15:27:39      -34.336514         0.000315
BFGS:   22 15:27:39      -34.336514         0.000018
BFGS:   23 15:27:39      -34.336514         0.000000
BFGS:   24 15:27:39      -34.336514         0.000000
Minimization converged after 24 steps.
Maximum force component: 9.71828351351326e-31 eV/Angstrom
Maximum stress component: 5.005180177924608e-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]
 [2.22193188e-34 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 6.95064015e-33 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 3.39809074e-32 7.50000000e-01]
 [0.00000000e+00 1.39012803e-32 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 3.90833123e-34]]
cellpar =  Cell([[3.990048485139136, 2.251315092783997e-37, 7.092468543389912e-32], [8.32134370663227e-37, 3.990048485139135, 4.86955768074728e-17], [-4.486441061607636e-33, 1.0028036494712891e-16, 7.884408274619641]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-4.61073231e-33 -2.60152509e-70 -8.19575853e-65]
 [ 1.53691077e-33 -3.07382154e-33 -3.75137078e-50]
 [ 1.53691077e-33  1.23605093e-47  9.71828351e-31]
 [-3.07382154e-33  6.14764309e-33  7.50274156e-50]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 8.33042044e-11  8.33042044e-11  5.00518018e-10 -1.44488390e-27
 -3.91807895e-34  1.04319591e-51]
energy per atom =  -4.29206424132123
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0