element(s):
['Si', 'Ti']
AFLOW prototype label:
AB_oI8_71_e_g
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.4016', '1.4922616', '0.54328347', '0.22281201', '0.29585458']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si', 'Ti']
representative atom coordinates =  [[0.22281201 0.         0.        ]
 [0.         0.29585458 0.        ]]
spacegroup =  71
cell =  [[5.4016, 0, 0], [0, 8.0606, 0], [0, 0, 2.9346]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:01:13      -48.449392         3.704830
BFGS:    1 12:01:13      -49.053969         1.912317
BFGS:    2 12:01:13      -49.348003         1.244552
BFGS:    3 12:01:13      -49.437379         1.040838
BFGS:    4 12:01:13      -49.515277         0.882595
BFGS:    5 12:01:13      -49.574005         0.758969
BFGS:    6 12:01:13      -49.616483         0.618519
BFGS:    7 12:01:13      -49.647926         0.464055
BFGS:    8 12:01:13      -49.676415         0.509485
BFGS:    9 12:01:13      -49.705947         0.485089
BFGS:   10 12:01:13      -49.739185         0.404127
BFGS:   11 12:01:13      -49.768304         0.354371
BFGS:   12 12:01:13      -49.785240         0.291903
BFGS:   13 12:01:13      -49.790286         0.241820
BFGS:   14 12:01:13      -49.795112         0.172081
BFGS:   15 12:01:13      -49.800140         0.123053
BFGS:   16 12:01:13      -49.802152         0.058037
BFGS:   17 12:01:13      -49.802522         0.019311
BFGS:   18 12:01:13      -49.802553         0.003987
BFGS:   19 12:01:13      -49.802555         0.001990
BFGS:   20 12:01:13      -49.802555         0.002000
BFGS:   21 12:01:13      -49.802555         0.002017
BFGS:   22 12:01:13      -49.802555         0.001936
BFGS:   23 12:01:13      -49.802556         0.001565
BFGS:   24 12:01:13      -49.802556         0.000818
BFGS:   25 12:01:13      -49.802557         0.000402
BFGS:   26 12:01:13      -49.802557         0.000105
BFGS:   27 12:01:13      -49.802557         0.000010
BFGS:   28 12:01:13      -49.802557         0.000001
BFGS:   29 12:01:13      -49.802557         0.000000
BFGS:   30 12:01:13      -49.802557         0.000000
BFGS:   31 12:01:13      -49.802557         0.000000
Minimization converged after 31 steps.
Maximum force component: 2.7042035312396783e-09 eV/Angstrom
Maximum stress component: 2.6257522274084553e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.24791712 0.         0.        ]
 [0.75208288 0.         1.        ]
 [0.74791712 0.5        0.5       ]
 [0.25208288 0.5        0.5       ]
 [1.         0.29129096 1.        ]
 [1.         0.70870904 1.        ]
 [0.5        0.79129096 0.5       ]
 [0.5        0.20870904 0.5       ]]
cellpar =  Cell([[5.666823951598407, 1.1039513490055258e-16, 1.5872939016500618e-15], [-7.651181074558582e-16, 7.491991782401713, -2.359335295349659e-16], [-1.9781451209715064e-31, -3.4150369275389435e-18, 2.99687062899236]])
forces =  [[ 2.49648481e-09  4.86339050e-26  6.99272560e-25]
 [-2.49648481e-09 -4.86339050e-26 -6.99272523e-25]
 [ 2.49648481e-09  4.86339050e-26  6.99272523e-25]
 [-2.49648481e-09 -4.86339050e-26 -6.99272523e-25]
 [ 2.76166242e-25 -2.70420353e-09  8.51592343e-26]
 [-2.76166260e-25  2.70420353e-09 -8.51591604e-26]
 [ 2.76166225e-25 -2.70420353e-09  8.51592343e-26]
 [-2.76166225e-25  2.70420353e-09 -8.51590589e-26]]
stress =  [ 3.19917960e-11  1.43805969e-10  2.62575223e-10 -7.57941475e-26
 -2.73562285e-42 -2.24026893e-26]
energy per atom =  -6.225319589495425
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0