element(s):
['C', 'Si', 'Ti']
AFLOW prototype label:
ABC2_hP8_194_a_c_f
Parameter names:
['a', 'c/a', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.1084', '4.1574122', '0.59290308']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'Si', 'Ti']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.25      ]
 [0.33333333 0.66666667 0.59290308]]
spacegroup =  194
cell =  [[3.1084, 0, 0], [-1.5542, 2.6919533651235, 0], [0, 0, 12.9229]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 18:50:58      -49.956778         1.669681
BFGS:    1 18:50:58      -50.099875         1.148019
BFGS:    2 18:50:58      -50.244134         0.447817
BFGS:    3 18:50:58      -50.250955         0.401151
BFGS:    4 18:50:58      -50.258320         0.333648
BFGS:    5 18:50:58      -50.268059         0.173111
BFGS:    6 18:50:58      -50.271802         0.097302
BFGS:    7 18:50:58      -50.273103         0.065895
BFGS:    8 18:50:59      -50.273305         0.056911
BFGS:    9 18:50:59      -50.273691         0.051306
BFGS:   10 18:50:59      -50.274446         0.062716
BFGS:   11 18:50:59      -50.275740         0.078550
BFGS:   12 18:50:59      -50.277092         0.063284
BFGS:   13 18:50:59      -50.277775         0.025068
BFGS:   14 18:50:59      -50.277869         0.003745
BFGS:   15 18:50:59      -50.277873         0.000467
BFGS:   16 18:50:59      -50.277874         0.000075
BFGS:   17 18:50:59      -50.277874         0.000007
BFGS:   18 18:50:59      -50.277874         0.000000
BFGS:   19 18:50:59      -50.277874         0.000000
Minimization converged after 19 steps.
Maximum force component: 3.0383562454189277e-09 eV/Angstrom
Maximum stress component: 6.005262395110094e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [7.42259631e-51 7.95551475e-51 5.00000000e-01]
 [3.33333333e-01 6.66666667e-01 2.50000000e-01]
 [6.66666667e-01 3.33333333e-01 7.50000000e-01]
 [3.33333333e-01 6.66666667e-01 5.99483809e-01]
 [6.66666667e-01 3.33333333e-01 9.94838089e-02]
 [6.66666667e-01 3.33333333e-01 4.00516191e-01]
 [3.33333333e-01 6.66666667e-01 9.00516191e-01]]
cellpar =  Cell([[3.103500347712602, 8.741710574387592e-19, 1.084790089590113e-35], [-1.551750173856301, 2.6877101417729508, 2.15768669764886e-35], [4.522963949583055e-35, 1.3077351359951873e-34, 12.610622384635283]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.40263182e-31  6.62571705e-32 -3.10875843e-31]
 [-8.92583888e-32 -2.20857235e-32 -5.33865484e-67]
 [ 6.89361664e-32 -6.41866339e-32 -3.03835625e-09]
 [-1.02009587e-31 -3.15081105e-44 -3.03835625e-09]
 [-3.82535952e-32  6.62571705e-32  3.03835625e-09]
 [ 2.55023968e-32 -4.41714470e-32  3.03835625e-09]]
stress =  [ 3.08133525e-10  3.08133525e-10  6.00526240e-10  5.33375337e-33
  2.51954504e-33 -3.26625989e-26]
energy per atom =  -6.284734209837909
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0