element(s):
['Si', 'Ti']
AFLOW prototype label:
AB2_cF12_216_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:
['6.2564']
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 =  216
cell =  [[6.2564, 0, 0], [0, 6.2564, 0], [0, 0, 6.2564]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:58:08      -59.010178         4.464756
BFGS:    1 13:58:08      -59.663808         4.246901
BFGS:    2 13:58:08      -60.283231         4.008711
BFGS:    3 13:58:08      -60.865422         3.750541
BFGS:    4 13:58:08      -61.407415         3.472800
BFGS:    5 13:58:09      -61.906307         3.175948
BFGS:    6 13:58:09      -62.359269         2.860490
BFGS:    7 13:58:09      -62.763551         2.526978
BFGS:    8 13:58:09      -63.116489         2.176002
BFGS:    9 13:58:09      -63.415510         1.808188
BFGS:   10 13:58:09      -63.658136         1.424197
BFGS:   11 13:58:09      -63.841994         1.024716
BFGS:   12 13:58:09      -63.964813         0.610461
BFGS:   13 13:58:09      -64.024431         0.182169
BFGS:   14 13:58:09      -64.032921         0.085301
BFGS:   15 13:58:09      -64.035319         0.000227
BFGS:   16 13:58:10      -64.035319         0.000002
BFGS:   17 13:58:10      -64.035319         0.000000
Minimization converged after 17 steps.
Maximum force component: 1.308280709402238e-30 eV/Angstrom
Maximum stress component: 2.9304765282831936e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[6.42039317e-34 6.41976648e-34 6.41992321e-34]
 [6.42156764e-34 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 3.22529629e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 4.65422502e-34]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 6.42133748e-34 6.41890690e-34]
 [6.41214719e-34 5.00000000e-01 4.98083731e-34]
 [6.41346660e-34 3.96017392e-34 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]]
cellpar =  Cell([[5.89668560547826, 6.710010188233966e-33, -5.856420271651697e-34], [7.582413089173418e-33, 5.89668560547826, -3.1729252847567334e-19], [-1.7089671085684232e-34, -3.172925284756707e-19, 5.89668560547826]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 2.42274205e-32  2.42274205e-32  2.42274205e-32]
 [ 2.42274205e-32  2.42274205e-32 -1.30364412e-51]
 [-7.02154865e-67 -1.30364412e-51  2.42274205e-32]
 [ 3.51077432e-67  6.51822061e-52 -1.21137103e-32]
 [-7.02154865e-67 -1.30364412e-51  2.42274205e-32]
 [ 7.02154865e-67  1.30364412e-51 -2.42274205e-32]
 [-3.51077432e-67 -6.51822061e-52  1.21137103e-32]
 [ 4.84548411e-32 -8.96414560e-31 -4.39121997e-31]
 [-1.11294713e-31  9.26698836e-31 -6.72310920e-31]
 [-3.93695584e-32 -9.44869401e-31  1.30828071e-30]
 [ 1.69591944e-31  9.32755691e-31  7.99504878e-31]]
stress =  [2.93047653e-12 2.93047653e-12 2.93047653e-12 5.09687332e-29
 1.18163476e-34 1.67792589e-51]
energy per atom =  -5.336276547023513
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0