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 14:34:45     -117.947601        0.4218
BFGS:    1 14:34:45     -117.957158        0.2318
BFGS:    2 14:34:45     -117.961685        0.2178
BFGS:    3 14:34:45     -117.963556        0.2001
BFGS:    4 14:34:45     -117.965299        0.1724
BFGS:    5 14:34:45     -117.966521        0.1426
BFGS:    6 14:34:45     -117.969038        0.1042
BFGS:    7 14:34:45     -117.970547        0.0989
BFGS:    8 14:34:45     -117.970999        0.0297
BFGS:    9 14:34:45     -117.971041        0.0083
BFGS:   10 14:34:46     -117.971044        0.0022
BFGS:   11 14:34:46     -117.971044        0.0021
BFGS:   12 14:34:46     -117.971045        0.0008
BFGS:   13 14:34:46     -117.971045        0.0005
BFGS:   14 14:34:46     -117.971045        0.0001
BFGS:   15 14:34:46     -117.971045        0.0000
BFGS:   16 14:34:46     -117.971045        0.0000
BFGS:   17 14:34:46     -117.971045        0.0000
Minimization converged after 17 steps.
Maximum force component: 9.669742645490587e-09 eV/Angstrom
Maximum stress component: 1.5180819575375049e-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 =  [[0.00000000e+00 0.00000000e+00 4.68750000e-02]
 [1.98606505e-36 0.00000000e+00 5.46875000e-01]
 [3.67152191e-36 0.00000000e+00 9.53125000e-01]
 [1.50114493e-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([[2.521344685697612, 2.7224463393746025e-19, 8.131203461197886e-36], [-1.260672342848806, 2.1835485495110216, 1.6202792462928313e-35], [5.344928760334485e-35, 1.536015113118982e-34, 16.469354517186645]])
forces =  [[-4.55810266e-31  2.15314511e-31  6.93606019e-09]
 [ 4.76528914e-31 -5.38286277e-31  6.93606019e-09]
 [ 9.11620532e-31 -4.30629021e-31 -6.93606019e-09]
 [-1.16024431e-30  8.61258043e-31 -6.93606019e-09]
 [-3.31498375e-31  9.01848639e-44  9.66974265e-09]
 [ 3.52217024e-31 -3.22971766e-31  9.66974265e-09]
 [ 2.48623781e-31 -1.43543007e-31 -9.66974265e-09]
 [-8.28745938e-32  1.43543007e-31 -9.66974265e-09]
 [-6.62996750e-31  3.66688488e-44  3.93168950e-09]
 [ 9.11620532e-31 -1.00480105e-30  3.93168950e-09]
 [ 8.90901883e-31  7.53600787e-31 -3.93168950e-09]
 [-2.48623781e-31  1.00480105e-30 -3.93168950e-09]
 [-2.58983106e-32  2.06343073e-31  4.45096029e-09]
 [-1.65749188e-30  1.14834406e-30  4.45096029e-09]
 [-1.65749188e-30  5.74172028e-31 -4.45096029e-09]
 [-1.44488554e-44 -5.74172028e-31 -4.45096029e-09]]
stress =  [ 7.16113148e-10  7.16113148e-10 -1.51808196e-09 -5.48404499e-33
  3.16621488e-33  5.43981085e-25]
energy per atom =  -7.3731903311880345
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0