element(s):
['Si', 'Ti']
AFLOW prototype label:
AB3_cF16_225_a_bc
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.4358']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si', 'Ti', 'Ti']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.5  0.5  0.5 ]
 [0.25 0.25 0.25]]
spacegroup =  225
cell =  [[6.4358, 0, 0], [0, 6.4358, 0], [0, 0, 6.4358]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:57:34      -89.388700        2.5396
BFGS:    1 13:57:34      -89.660310        2.4506
BFGS:    2 13:57:34      -90.018202        2.3198
BFGS:    3 13:57:34      -90.355764        2.1795
BFGS:    4 13:57:34      -90.671560        2.0295
BFGS:    5 13:57:34      -90.964133        1.8698
BFGS:    6 13:57:34      -91.232012        1.7002
BFGS:    7 13:57:34      -91.473710        1.5207
BFGS:    8 13:57:34      -91.687730        1.3312
BFGS:    9 13:57:34      -91.872570        1.1316
BFGS:   10 13:57:34      -92.026719        0.9220
BFGS:   11 13:57:34      -92.148667        0.7023
BFGS:   12 13:57:34      -92.236903        0.4725
BFGS:   13 13:57:34      -92.289921        0.2327
BFGS:   14 13:57:34      -92.306277        0.0095
BFGS:   15 13:57:34      -92.306304        0.0002
BFGS:   16 13:57:34      -92.306304        0.0000
BFGS:   17 13:57:34      -92.306304        0.0000
Minimization converged after 17 steps.
Maximum force component: 3.7575196018088065e-31 eV/Angstrom
Maximum stress component: 1.1648420940625965e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [4.44224254e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 4.44224254e-49 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 6.25190057e-35]
 [1.33267276e-48 0.00000000e+00 5.00000000e-01]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 2.50000000e-01]]
cellpar =  Cell([[6.161102281375232, 3.492697565290019e-32, -1.4821763180086748e-32], [3.586992215028429e-32, 6.161102281375232, 3.6860370525530575e-18], [-3.179487943159914e-32, 3.686037052553075e-18, 6.161102281375232]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.76306775e-31 -2.01719473e-32  3.71796676e-31]
 [-8.22699029e-32  9.41357542e-32 -7.59414488e-32]
 [ 1.94204434e-31  3.81190475e-32 -2.38355289e-31]
 [-1.48323142e-32  1.14703230e-32 -3.66852572e-32]
 [ 1.69286146e-31  3.16422703e-32 -3.16422703e-33]
 [-9.01804704e-32  5.73516150e-32 -3.70214563e-31]
 [-1.04419492e-31  4.62768204e-32  3.75751960e-31]
 [ 1.81151998e-31 -6.32845407e-33  7.07995799e-32]]
stress =  [-1.16484209e-13 -1.16484209e-13 -1.16484209e-13  3.18770853e-29
 -5.41193251e-34  1.41910285e-49]
energy per atom =  -5.769144019146908
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0