element(s):
['Al', 'C', 'Ti']
AFLOW prototype label:
ABC2_hP8_194_c_a_f
Parameter names:
['a', 'c/a', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.1077', '4.4462142', '0.58509638']
model name:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'C', 'Ti']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.         0.         0.        ]
 [0.33333333 0.66666667 0.58509638]]
spacegroup =  194
cell =  [[3.1077, 0, 0], [-1.55385, 2.6913471473409, 0], [0, 0, 13.8175]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 11:07:41      -50.570820        1.6431
BFGS:    1 11:07:41      -50.655347        1.5720
BFGS:    2 11:07:41      -50.822335        1.4150
BFGS:    3 11:07:41      -50.970796        1.2497
BFGS:    4 11:07:41      -51.099711        1.0755
BFGS:    5 11:07:41      -51.208025        0.8919
BFGS:    6 11:07:41      -51.294672        0.6984
BFGS:    7 11:07:41      -51.358598        0.4948
BFGS:    8 11:07:41      -51.398811        0.2809
BFGS:    9 11:07:41      -51.414560        0.1383
BFGS:   10 11:07:41      -51.415117        0.1480
BFGS:   11 11:07:41      -51.415838        0.1458
BFGS:   12 11:07:41      -51.417574        0.1158
BFGS:   13 11:07:41      -51.419156        0.0607
BFGS:   14 11:07:41      -51.419957        0.0226
BFGS:   15 11:07:41      -51.420074        0.0042
BFGS:   16 11:07:41      -51.420080        0.0006
BFGS:   17 11:07:41      -51.420080        0.0002
BFGS:   18 11:07:41      -51.420080        0.0001
BFGS:   19 11:07:41      -51.420080        0.0000
BFGS:   20 11:07:41      -51.420080        0.0000
BFGS:   21 11:07:41      -51.420080        0.0000
BFGS:   22 11:07:41      -51.420080        0.0000
BFGS:   23 11:07:41      -51.420080        0.0000
Minimization converged after 23 steps.
Maximum force component: 1.064663153645118e-09 eV/Angstrom
Maximum stress component: 3.7325694472780266e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'C', 'C', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[3.33333330e-01 6.66666670e-01 2.50000000e-01]
 [6.66666663e-01 3.33333337e-01 7.50000000e-01]
 [9.99999997e-01 3.33333341e-09 5.11093559e-60]
 [9.99999997e-01 3.33333341e-09 5.00000000e-01]
 [3.33333330e-01 6.66666670e-01 5.87474671e-01]
 [6.66666663e-01 3.33333337e-01 8.74746714e-02]
 [6.66666663e-01 3.33333337e-01 4.12525329e-01]
 [3.33333330e-01 6.66666670e-01 9.12525329e-01]]
cellpar =  Cell([[2.934343336692163, -6.942860676937045e-18, -8.183256662261142e-37], [-1.4671716683460816, 2.541215873001008, -8.729962901410286e-37], [1.4496722020743475e-36, 7.185842118538028e-36, 13.614158950739156]])
forces =  [[ 5.46296171e-32 -1.10935285e-32 -9.63784281e-69]
 [-5.42528611e-32  1.04409680e-32  9.86202010e-69]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-2.41123827e-32  4.17638720e-32  1.06466315e-09]
 [ 1.20561914e-31 -2.08819360e-31  1.06466315e-09]
 [-2.20025492e-31  4.69843560e-32 -1.06466315e-09]
 [-2.41123827e-32 -1.25291616e-31 -1.06466315e-09]]
stress =  [-1.83079374e-11 -1.83079374e-11 -3.73256945e-11  1.90014530e-32
  6.58229640e-33  1.02321519e-27]
energy per atom =  -6.427509964647251
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0