element(s):
['C']
AFLOW prototype label:
A_hP16_194_e3f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429']
model name:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C', 'C']
representative atom coordinates =  [[0.         0.         0.04670751]
 [0.33333333 0.66666667 0.07788125]
 [0.33333333 0.66666667 0.17123739]
 [0.33333333 0.66666667 0.79740429]]
spacegroup =  194
cell =  [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:51:12     -117.947601         0.421779
BFGS:    1 17:51:12     -117.957158         0.231757
BFGS:    2 17:51:13     -117.961685         0.217849
BFGS:    3 17:51:13     -117.963556         0.200138
BFGS:    4 17:51:13     -117.965299         0.172407
BFGS:    5 17:51:13     -117.966521         0.142619
BFGS:    6 17:51:13     -117.969038         0.104209
BFGS:    7 17:51:13     -117.970547         0.098850
BFGS:    8 17:51:13     -117.970999         0.029670
BFGS:    9 17:51:13     -117.971041         0.008316
BFGS:   10 17:51:13     -117.971044         0.002224
BFGS:   11 17:51:13     -117.971044         0.002117
BFGS:   12 17:51:13     -117.971045         0.000790
BFGS:   13 17:51:13     -117.971045         0.000483
BFGS:   14 17:51:13     -117.971045         0.000082
BFGS:   15 17:51:14     -117.971045         0.000007
BFGS:   16 17:51:14     -117.971045         0.000000
BFGS:   17 17:51:14     -117.971045         0.000000
Minimization converged after 17 steps.
Maximum force component: 9.669619965846367e-09 eV/Angstrom
Maximum stress component: 1.5180888511688593e-09 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[3.97520047e-35 0.00000000e+00 4.68750000e-02]
 [0.00000000e+00 9.05188813e-36 5.46875000e-01]
 [0.00000000e+00 9.66147493e-36 9.53125000e-01]
 [5.97342598e-36 0.00000000e+00 4.53125000e-01]
 [3.33333333e-01 6.66666667e-01 7.81250000e-02]
 [6.66666667e-01 3.33333333e-01 5.78125000e-01]
 [6.66666667e-01 3.33333333e-01 9.21875000e-01]
 [3.33333333e-01 6.66666667e-01 4.21875000e-01]
 [3.33333333e-01 6.66666667e-01 1.71875000e-01]
 [6.66666667e-01 3.33333333e-01 6.71875000e-01]
 [6.66666667e-01 3.33333333e-01 8.28125000e-01]
 [3.33333333e-01 6.66666667e-01 3.28125000e-01]
 [3.33333333e-01 6.66666667e-01 7.96875000e-01]
 [6.66666667e-01 3.33333333e-01 2.96875000e-01]
 [6.66666667e-01 3.33333333e-01 2.03125000e-01]
 [3.33333333e-01 6.66666667e-01 7.03125000e-01]]
cellpar =  Cell([[2.521344685697611, 2.6146121273408792e-19, -3.627168623774895e-36], [-1.2606723428488056, 2.183548549511021, -7.271837973241139e-36], [-2.406810744104721e-35, -6.886321288467357e-35, 16.46935451718663]])
forces =  [[-8.28745938e-32  1.43543007e-31  6.93624071e-09]
 [ 1.24311891e-31  2.15314511e-31  6.93624071e-09]
 [-1.65749188e-31  1.43543007e-31 -6.93624071e-09]
 [-3.31498375e-31  2.90024271e-44 -6.93624071e-09]
 [-8.28745938e-32  1.43543007e-31  9.66961997e-09]
 [-8.28745938e-32 -4.30629021e-31  9.66961997e-09]
 [ 3.31498375e-31  1.43543007e-31 -9.66961997e-09]
 [ 1.41310609e-44  4.04315237e-44 -9.66961997e-09]
 [-2.07186484e-31 -7.17715036e-32  3.93173549e-09]
 [ 3.31498375e-31 -5.74172028e-31  3.93173549e-09]
 [ 4.55810266e-31  7.17715036e-32 -3.93173549e-09]
 [-3.31498375e-31  5.74172028e-31 -3.93173549e-09]
 [-4.14372969e-31  1.43543007e-31  4.45089750e-09]
 [-6.50988152e-45  2.87086014e-31  4.45089750e-09]
 [ 8.28745938e-32 -1.43543007e-31 -4.45089750e-09]
 [-4.97247563e-31 -2.87086014e-31 -4.45089750e-09]]
stress =  [ 7.16113465e-10  7.16113465e-10 -1.51808885e-09  7.31206001e-33
  1.26648595e-32 -1.54635317e-25]
energy per atom =  -7.373190331188049
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0