element(s):
['Si', 'Ti']
AFLOW prototype label:
A2B_tI6_139_e_a
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.2131', '2.6693847', '0.67822114']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si', 'Ti']
representative atom coordinates =  [[0.         0.         0.67822114]
 [0.         0.         0.        ]]
spacegroup =  139
cell =  [[3.2131, 0, 0], [0, 3.2131, 0], [0, 0, 8.577]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:15:38      -34.109221         4.089778
BFGS:    1 17:15:38      -34.834285         3.046901
BFGS:    2 17:15:38      -35.338295         1.916576
BFGS:    3 17:15:38      -35.602290         0.674431
BFGS:    4 17:15:38      -35.636481         0.158510
BFGS:    5 17:15:38      -35.637116         0.124296
BFGS:    6 17:15:38      -35.637705         0.083350
BFGS:    7 17:15:38      -35.638241         0.034682
BFGS:    8 17:15:38      -35.638388         0.028231
BFGS:    9 17:15:39      -35.638447         0.030505
BFGS:   10 17:15:39      -35.638522         0.028912
BFGS:   11 17:15:39      -35.638667         0.030002
BFGS:   12 17:15:39      -35.638840         0.032574
BFGS:   13 17:15:39      -35.638944         0.017568
BFGS:   14 17:15:39      -35.638966         0.003766
BFGS:   15 17:15:39      -35.638967         0.000196
BFGS:   16 17:15:39      -35.638967         0.000022
BFGS:   17 17:15:39      -35.638967         0.000002
BFGS:   18 17:15:39      -35.638967         0.000000
BFGS:   19 17:15:39      -35.638967         0.000000
BFGS:   20 17:15:39      -35.638967         0.000000
Minimization converged after 20 steps.
Maximum force component: 8.624921948516274e-10 eV/Angstrom
Maximum stress component: 1.1916608459474002e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Ti', 'Ti']
basis =  [[0.00000000e+00 7.17942814e-34 6.57462117e-01]
 [1.85681088e-34 4.78628543e-34 3.42537883e-01]
 [5.00000000e-01 5.00000000e-01 1.57462117e-01]
 [5.00000000e-01 5.00000000e-01 8.42537883e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[3.219080805835933, 7.658307260303431e-37, -1.3837531871745898e-32], [4.5892221008794107e-36, 3.2190808058359326, 3.948470541345896e-18], [2.7802351191865226e-32, 1.0455923475164637e-17, 8.584395420197103]])
forces =  [[ 2.47988965e-32  1.05053846e-27  8.62492195e-10]
 [ 1.30194206e-32 -1.05053350e-27 -8.62492195e-10]
 [ 1.73592275e-32  1.05056822e-27  8.62492195e-10]
 [ 1.48793379e-32 -1.05056822e-27 -8.62492195e-10]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 1.19166085e-10  1.19166085e-10  9.03008747e-11 -2.67349898e-26
 -1.11511297e-34  3.30146680e-50]
energy per atom =  -5.939827904591986
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0