element(s):
['C']
AFLOW prototype label:
A_hR4_166_2c
Parameter names:
['a', 'c/a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.467734', '14.757233', '0.94637264', '0.72030293']
model name:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C']
representative atom coordinates =  [[0.         0.         0.44637264]
 [0.         0.         0.22030293]]
spacegroup =  166
cell =  [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:09:02      -87.476566         2.502210
BFGS:    1 16:09:02      -87.646838         2.262162
BFGS:    2 16:09:02      -87.856659         1.936138
BFGS:    3 16:09:02      -88.034435         1.621195
BFGS:    4 16:09:02      -88.181258         1.317027
BFGS:    5 16:09:02      -88.298190         1.023335
BFGS:    6 16:09:02      -88.386265         0.739826
BFGS:    7 16:09:02      -88.446486         0.466218
BFGS:    8 16:09:03      -88.479829         0.202234
BFGS:    9 16:09:03      -88.487784         0.006343
BFGS:   10 16:09:03      -88.487792         0.000412
BFGS:   11 16:09:03      -88.487792         0.000315
BFGS:   12 16:09:03      -88.487792         0.000066
BFGS:   13 16:09:03      -88.487792         0.000017
BFGS:   14 16:09:03      -88.487792         0.000001
BFGS:   15 16:09:03      -88.487792         0.000000
BFGS:   16 16:09:03      -88.487792         0.000000
Minimization converged after 16 steps.
Maximum force component: 2.2152300042875824e-10 eV/Angstrom
Maximum stress component: 1.7633767871161158e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[2.88817647e-31 5.59574352e-31 4.46368188e-01]
 [0.00000000e+00 1.03900403e-16 5.53631812e-01]
 [6.66666667e-01 3.33333333e-01 7.79701522e-01]
 [6.66666667e-01 3.33333333e-01 8.86965145e-01]
 [3.33333333e-01 6.66666667e-01 1.13034855e-01]
 [3.33333333e-01 6.66666667e-01 2.20298478e-01]
 [1.14897458e-17 2.80655879e-31 2.20298478e-01]
 [1.00000000e+00 9.85835653e-31 7.79701522e-01]
 [6.66666667e-01 3.33333333e-01 5.53631812e-01]
 [6.66666667e-01 3.33333333e-01 1.13034855e-01]
 [3.33333333e-01 6.66666667e-01 8.86965145e-01]
 [3.33333333e-01 6.66666667e-01 4.46368188e-01]]
cellpar =  Cell([[2.5551610932714928, 2.383109973981273e-18, 4.374048977449848e-38], [-1.2775805466357464, 2.212834417534733, 5.58833573782849e-33], [7.907360175987308e-36, -2.6868410637110633e-30, 36.41689991785045]])
forces =  [[-6.15898156e-31 -9.69788090e-32 -2.21523000e-10]
 [ 5.17914359e-31 -4.12159938e-31  2.21523000e-10]
 [-1.02183103e-30  4.12159938e-31 -2.21523000e-10]
 [ 4.47925932e-31 -3.87915236e-31  2.21523000e-10]
 [-1.00783335e-30  3.87915236e-31 -2.21523000e-10]
 [ 4.86413587e-47 -9.69788090e-32  2.21523000e-10]
 [ 1.11981483e-31  1.93957618e-31 -2.21523000e-10]
 [ 7.69872695e-31 -1.69712916e-31  2.21523000e-10]
 [-9.79837976e-31  3.87915236e-31 -2.21523000e-10]
 [ 7.83870381e-31 -1.93957618e-31  2.21523000e-10]
 [-1.00783335e-30  3.87915236e-31 -2.21523000e-10]
 [ 1.00783335e-30 -5.81872854e-31  2.21523000e-10]]
stress =  [-1.76337679e-11 -1.76337679e-11  1.77129122e-22 -2.17538450e-33
  3.60076361e-48 -8.75085534e-28]
energy per atom =  -7.373982668920011
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0