element(s):
['C']
AFLOW prototype label:
A_hP12_194_e2f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C']
representative atom coordinates =  [[0.         0.         0.18686753]
 [0.33333333 0.66666667 0.52076763]
 [0.33333333 0.66666667 0.6450971 ]]
spacegroup =  194
cell =  [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:25:52      -88.455397         0.423676
BFGS:    1 15:25:52      -88.465304         0.274892
BFGS:    2 15:25:52      -88.469887         0.251329
BFGS:    3 15:25:52      -88.470978         0.231039
BFGS:    4 15:25:52      -88.477720         0.059895
BFGS:    5 15:25:52      -88.478261         0.028871
BFGS:    6 15:25:52      -88.478281         0.002933
BFGS:    7 15:25:52      -88.478282         0.002691
BFGS:    8 15:25:52      -88.478282         0.002453
BFGS:    9 15:25:52      -88.478283         0.001341
BFGS:   10 15:25:52      -88.478284         0.000884
BFGS:   11 15:25:52      -88.478284         0.000188
BFGS:   12 15:25:52      -88.478284         0.000016
BFGS:   13 15:25:52      -88.478284         0.000001
BFGS:   14 15:25:52      -88.478284         0.000000
BFGS:   15 15:25:52      -88.478284         0.000000
Minimization converged after 15 steps.
Maximum force component: 8.314615662641246e-10 eV/Angstrom
Maximum stress component: 1.02312627410628e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.00000000e+00 0.00000000e+00 1.87500000e-01]
 [0.00000000e+00 0.00000000e+00 6.87500000e-01]
 [3.07730715e-35 2.65326788e-35 8.12500000e-01]
 [1.28537741e-35 5.22798970e-35 3.12500000e-01]
 [3.33333333e-01 6.66666667e-01 5.20833333e-01]
 [6.66666667e-01 3.33333333e-01 2.08333333e-02]
 [6.66666667e-01 3.33333333e-01 4.79166667e-01]
 [3.33333333e-01 6.66666667e-01 9.79166667e-01]
 [3.33333333e-01 6.66666667e-01 6.45833333e-01]
 [6.66666667e-01 3.33333333e-01 1.45833333e-01]
 [6.66666667e-01 3.33333333e-01 3.54166667e-01]
 [3.33333333e-01 6.66666667e-01 8.54166667e-01]]
cellpar =  Cell([[2.5213446854690043, 2.7170041398750085e-20, 1.363731882967702e-37], [-1.2606723427345021, 2.1835485493130444, 2.7248364747259578e-37], [9.125893480471013e-37, -3.740969973057995e-36, 12.352015890023674]])
forces =  [[ 8.28745938e-32  1.43543007e-31 -1.69133207e-10]
 [-1.03593242e-31  5.12230932e-47 -1.69133207e-10]
 [-8.28745938e-32  1.43543007e-31  1.69133207e-10]
 [ 2.07186484e-32 -1.43543007e-31  1.69133207e-10]
 [-3.97798050e-30  4.59337623e-30  3.83796439e-10]
 [ 1.82324106e-30  1.43543007e-30  3.83796439e-10]
 [-5.87955568e-47 -4.59337623e-30 -3.83796439e-10]
 [-2.15473944e-30 -1.43543007e-30 -3.83796439e-10]
 [-2.27905133e-31  4.66514773e-31 -8.31461566e-10]
 [-5.95273906e-47  2.87086014e-31 -8.31461566e-10]
 [-1.65749188e-31 -1.43543007e-31  8.31461566e-10]
 [-2.90061078e-31  7.17715036e-32  8.31461566e-10]]
stress =  [-2.76769751e-11 -2.76769751e-11 -1.02312627e-10 -1.70614734e-32
  4.22161983e-33  4.70453253e-28]
energy per atom =  -7.373190331188032
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0