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 19:55:08      -50.570820         1.643122
BFGS:    1 19:55:08      -50.655347         1.572002
BFGS:    2 19:55:08      -50.822335         1.415027
BFGS:    3 19:55:08      -50.970796         1.249691
BFGS:    4 19:55:08      -51.099711         1.075462
BFGS:    5 19:55:08      -51.208025         0.891856
BFGS:    6 19:55:08      -51.294672         0.698438
BFGS:    7 19:55:08      -51.358598         0.494847
BFGS:    8 19:55:08      -51.398811         0.280867
BFGS:    9 19:55:08      -51.414560         0.138339
BFGS:   10 19:55:08      -51.415117         0.148040
BFGS:   11 19:55:08      -51.415838         0.145754
BFGS:   12 19:55:08      -51.417574         0.115751
BFGS:   13 19:55:09      -51.419156         0.060668
BFGS:   14 19:55:09      -51.419957         0.022571
BFGS:   15 19:55:09      -51.420074         0.004191
BFGS:   16 19:55:09      -51.420080         0.000614
BFGS:   17 19:55:09      -51.420080         0.000182
BFGS:   18 19:55:09      -51.420080         0.000107
BFGS:   19 19:55:09      -51.420080         0.000020
BFGS:   20 19:55:09      -51.420080         0.000003
BFGS:   21 19:55:09      -51.420080         0.000000
BFGS:   22 19:55:09      -51.420080         0.000000
BFGS:   23 19:55:09      -51.420080         0.000000
Minimization converged after 23 steps.
Maximum force component: 1.064697743597548e-09 eV/Angstrom
Maximum stress component: 3.732590444805325e-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 1.43986112e-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([[2.9343433366921645, -6.054640769589666e-18, 5.336931353360836e-37], [-1.4671716683460823, 2.541215873001009, 1.1657016158248827e-36], [6.365696415546656e-37, 1.6825862658995252e-35, 13.614158950739155]])
forces =  [[-2.61544221e-69 -6.91315898e-68 -5.59358216e-32]
 [ 5.23088441e-69  1.38263180e-67  1.11871643e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-4.82247654e-32 -2.50583232e-31  1.06469774e-09]
 [ 7.23371482e-32 -2.08819360e-31  1.06469774e-09]
 [ 7.23371482e-32  1.25291616e-31 -1.06469774e-09]
 [ 9.64495309e-32  1.67055488e-31 -1.06469774e-09]]
stress =  [-1.83072924e-11 -1.83072924e-11 -3.73259044e-11  1.42510897e-33
  8.22787049e-34 -1.65816028e-27]
energy per atom =  -6.427509964647253
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0