element(s):
['C']
AFLOW prototype label:
A_oC8_67_m
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.         0.41667285 0.24954517]]
spacegroup =  67
cell =  [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:54:49      -58.318948         2.503152
BFGS:    1 15:54:49      -58.484639         2.146123
BFGS:    2 15:54:49      -58.674309         1.665024
BFGS:    3 15:54:49      -58.816691         1.220149
BFGS:    4 15:54:49      -58.911658         0.793673
BFGS:    5 15:54:49      -58.974111         0.373326
BFGS:    6 15:54:49      -58.991807         0.050223
BFGS:    7 15:54:49      -58.991861         0.000952
BFGS:    8 15:54:49      -58.991861         0.000176
BFGS:    9 15:54:49      -58.991861         0.000154
BFGS:   10 15:54:49      -58.991861         0.000054
BFGS:   11 15:54:49      -58.991861         0.000015
BFGS:   12 15:54:49      -58.991861         0.000000
BFGS:   13 15:54:49      -58.991861         0.000000
BFGS:   14 15:54:49      -58.991861         0.000000
Minimization converged after 14 steps.
Maximum force component: 2.981442384641931e-10 eV/Angstrom
Maximum stress component: 9.381602205254104e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[1.00810593e-33 4.16666667e-01 2.49545170e-01]
 [0.00000000e+00 8.33333333e-02 2.49545170e-01]
 [2.02979497e-34 9.16666667e-01 7.50454830e-01]
 [0.00000000e+00 5.83333333e-01 7.50454830e-01]
 [5.00000000e-01 9.16666667e-01 2.49545170e-01]
 [5.00000000e-01 5.83333333e-01 2.49545170e-01]
 [5.00000000e-01 4.16666667e-01 7.50454830e-01]
 [5.00000000e-01 8.33333333e-02 7.50454830e-01]]
cellpar =  Cell([[2.555161093325934, 8.28855063278962e-39, 0.0], [-1.4091280400861501e-37, 4.425668835031596, 0.0], [0.0, 0.0, 8.228799999999998]])
forces =  [[-1.25979168e-31 -2.98144238e-10  0.00000000e+00]
 [ 1.25979168e-31  2.98144238e-10  0.00000000e+00]
 [ 9.49287943e-48 -2.98144238e-10  0.00000000e+00]
 [ 6.29895842e-32  2.98144238e-10  0.00000000e+00]
 [-1.25979168e-31 -2.98144238e-10  0.00000000e+00]
 [ 6.29895842e-32  2.98144238e-10  0.00000000e+00]
 [ 9.49287943e-48 -2.98144238e-10  0.00000000e+00]
 [ 1.25979168e-31  2.98144238e-10  0.00000000e+00]]
stress =  [ 9.38160221e-11 -7.47936372e-11  0.00000000e+00  0.00000000e+00
  0.00000000e+00  2.17998375e-33]
energy per atom =  -7.373982668919968
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0