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 11:07:41      -49.956778        1.6697
BFGS:    1 11:07:41      -50.099875        1.1480
BFGS:    2 11:07:41      -50.244134        0.4478
BFGS:    3 11:07:41      -50.250955        0.4012
BFGS:    4 11:07:41      -50.258320        0.3336
BFGS:    5 11:07:41      -50.268059        0.1731
BFGS:    6 11:07:41      -50.271802        0.0973
BFGS:    7 11:07:41      -50.273103        0.0659
BFGS:    8 11:07:41      -50.273305        0.0569
BFGS:    9 11:07:41      -50.273691        0.0513
BFGS:   10 11:07:41      -50.274446        0.0627
BFGS:   11 11:07:41      -50.275740        0.0786
BFGS:   12 11:07:41      -50.277092        0.0633
BFGS:   13 11:07:41      -50.277775        0.0251
BFGS:   14 11:07:41      -50.277869        0.0037
BFGS:   15 11:07:41      -50.277873        0.0005
BFGS:   16 11:07:41      -50.277874        0.0001
BFGS:   17 11:07:41      -50.277874        0.0000
BFGS:   18 11:07:41      -50.277874        0.0000
BFGS:   19 11:07:41      -50.277874        0.0000
Minimization converged after 19 steps.
Maximum force component: 3.038367307316853e-09 eV/Angstrom
Maximum stress component: 6.005258405492413e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.         0.         0.        ]
 [0.         0.         0.5       ]
 [0.33333333 0.66666667 0.25      ]
 [0.66666667 0.33333333 0.75      ]
 [0.33333333 0.66666667 0.59948381]
 [0.66666667 0.33333333 0.09948381]
 [0.66666667 0.33333333 0.40051619]
 [0.33333333 0.66666667 0.90051619]]
cellpar =  Cell([[3.1035003477126026, 1.927744919373935e-18, -4.5651506181316105e-36], [-1.5517501738563013, 2.6877101417729503, -9.140965317259536e-36], [-2.0035156729427752e-35, -4.270462368890959e-35, 12.610622384635278]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-2.55023968e-32 -4.41714470e-32  2.25254563e-67]
 [-1.91267976e-31  6.62571705e-32 -2.62889893e-70]
 [ 5.10047936e-32 -4.41714470e-32 -3.03836731e-09]
 [ 5.10047936e-32  1.02891616e-44 -3.03836731e-09]
 [ 3.82535952e-32 -2.20857235e-32  3.03836731e-09]
 [ 6.37559920e-32 -2.20857235e-32  3.03836731e-09]]
stress =  [ 3.08133120e-10  3.08133120e-10  6.00525841e-10 -2.13350135e-32
 -3.35939339e-33 -1.37177188e-26]
energy per atom =  -6.284734209837907
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0