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 11:07:41      -46.460069        1.7624
BFGS:    1 11:07:41      -46.560600        1.6918
BFGS:    2 11:07:41      -46.745594        1.5420
BFGS:    3 11:07:41      -46.910769        1.3805
BFGS:    4 11:07:41      -47.055148        1.2071
BFGS:    5 11:07:41      -47.177662        1.0218
BFGS:    6 11:07:41      -47.277228        0.8244
BFGS:    7 11:07:41      -47.352810        0.6149
BFGS:    8 11:07:41      -47.403535        0.3935
BFGS:    9 11:07:41      -47.428965        0.1811
BFGS:   10 11:07:41      -47.433048        0.2547
BFGS:   11 11:07:41      -47.434404        0.2589
BFGS:   12 11:07:41      -47.441947        0.2229
BFGS:   13 11:07:41      -47.445490        0.1531
BFGS:   14 11:07:41      -47.448270        0.1016
BFGS:   15 11:07:41      -47.448956        0.0444
BFGS:   16 11:07:41      -47.449101        0.0080
BFGS:   17 11:07:41      -47.449114        0.0014
BFGS:   18 11:07:41      -47.449115        0.0002
BFGS:   19 11:07:41      -47.449115        0.0000
BFGS:   20 11:07:41      -47.449115        0.0000
BFGS:   21 11:07:41      -47.449115        0.0000
BFGS:   22 11:07:41      -47.449115        0.0000
Minimization converged after 22 steps.
Maximum force component: 7.598263206988476e-09 eV/Angstrom
Maximum stress component: 1.2331703887376805e-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([[2.919616756187984, 8.364333017228906e-18, 9.393886972378816e-36], [-1.459808378093992, 2.52846228017351, 2.0299325516351774e-35], [3.7199580864870356e-35, 9.372772577313088e-35, 13.688585452576977]])
forces =  [[ 7.34735705e-32 -4.41514137e-32  5.62416141e-32]
 [-7.19741099e-32  4.15542717e-32 -1.12483228e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-2.48910463e-31  1.55828519e-32  7.59826321e-09]
 [ 5.99784249e-32 -1.86994223e-31  7.59826321e-09]
 [ 1.31952535e-31  1.03885679e-31 -7.59826321e-09]
 [-1.79935275e-31  1.45439951e-31 -7.59826321e-09]]
stress =  [-1.83116087e-11 -1.83116087e-11 -1.23317039e-10 -1.89934622e-33
  3.28976416e-33 -5.07791838e-27]
energy per atom =  -5.9311393454758
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0