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_PlummerTucker_2019_TiAlC__MO_736419017411_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 18:50:58      -46.460069         1.762413
BFGS:    1 18:50:58      -46.560600         1.691774
BFGS:    2 18:50:58      -46.745594         1.542038
BFGS:    3 18:50:58      -46.910769         1.380502
BFGS:    4 18:50:58      -47.055148         1.207126
BFGS:    5 18:50:58      -47.177662         1.021803
BFGS:    6 18:50:58      -47.277228         0.824423
BFGS:    7 18:50:58      -47.352810         0.614942
BFGS:    8 18:50:58      -47.403535         0.393513
BFGS:    9 18:50:58      -47.428965         0.181073
BFGS:   10 18:50:58      -47.433048         0.254726
BFGS:   11 18:50:58      -47.434404         0.258940
BFGS:   12 18:50:58      -47.441947         0.222936
BFGS:   13 18:50:58      -47.445490         0.153108
BFGS:   14 18:50:58      -47.448270         0.101570
BFGS:   15 18:50:58      -47.448956         0.044390
BFGS:   16 18:50:58      -47.449101         0.007971
BFGS:   17 18:50:58      -47.449114         0.001438
BFGS:   18 18:50:58      -47.449115         0.000204
BFGS:   19 18:50:58      -47.449115         0.000018
BFGS:   20 18:50:58      -47.449115         0.000002
BFGS:   21 18:50:58      -47.449115         0.000000
BFGS:   22 18:50:58      -47.449115         0.000000
Minimization converged after 22 steps.
Maximum force component: 7.598283161512622e-09 eV/Angstrom
Maximum stress component: 1.2331828696882477e-10 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 0.00000000e+00]
 [9.99999997e-01 3.33333341e-09 5.00000000e-01]
 [3.33333330e-01 6.66666670e-01 5.87766554e-01]
 [6.66666663e-01 3.33333337e-01 8.77665544e-02]
 [6.66666663e-01 3.33333337e-01 4.12233446e-01]
 [3.33333330e-01 6.66666670e-01 9.12233446e-01]]
cellpar =  Cell([[2.919616756187983, 5.347426700521964e-23, -3.198002184600743e-36], [-1.4598083780939914, 2.5284622801735077, -6.382713413661539e-36], [-1.462596881536971e-35, -4.324811352082572e-35, 13.688585452576978]])
forces =  [[ 1.79935275e-31 -1.45439951e-31 -1.12483228e-31]
 [-2.51909385e-31  1.45439951e-31 -1.83188118e-67]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.67939590e-31  2.90879902e-31  7.59828316e-09]
 [ 7.19741099e-32 -2.90879902e-31  7.59828316e-09]
 [ 1.19956850e-31  1.24662815e-31 -7.59828316e-09]
 [-4.55836029e-31  2.90879902e-31 -7.59828316e-09]]
stress =  [-1.83133987e-11 -1.83133987e-11 -1.23318287e-10  5.69803866e-33
 -7.70798386e-44  1.02126895e-26]
energy per atom =  -5.931139345475804
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0