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 18:12:28      -34.109221        4.0898
BFGS:    1 18:12:28      -34.834285        3.0469
BFGS:    2 18:12:28      -35.338295        1.9166
BFGS:    3 18:12:28      -35.602290        0.6744
BFGS:    4 18:12:28      -35.636481        0.1585
BFGS:    5 18:12:28      -35.637116        0.1243
BFGS:    6 18:12:28      -35.637705        0.0834
BFGS:    7 18:12:28      -35.638241        0.0347
BFGS:    8 18:12:28      -35.638388        0.0282
BFGS:    9 18:12:28      -35.638447        0.0305
BFGS:   10 18:12:28      -35.638522        0.0289
BFGS:   11 18:12:28      -35.638667        0.0300
BFGS:   12 18:12:28      -35.638840        0.0326
BFGS:   13 18:12:28      -35.638944        0.0176
BFGS:   14 18:12:28      -35.638966        0.0038
BFGS:   15 18:12:28      -35.638967        0.0002
BFGS:   16 18:12:28      -35.638967        0.0000
BFGS:   17 18:12:28      -35.638967        0.0000
BFGS:   18 18:12:28      -35.638967        0.0000
BFGS:   19 18:12:28      -35.638967        0.0000
BFGS:   20 18:12:28      -35.638967        0.0000
Minimization converged after 20 steps.
Maximum force component: 8.625212228469121e-10 eV/Angstrom
Maximum stress component: 1.1916515197912608e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Ti', 'Ti']
basis =  [[3.76158192e-37 2.39314271e-34 6.57462117e-01]
 [9.40395481e-38 0.00000000e+00 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([[3.2190808058359317, 2.050497862221594e-36, -1.537846214040428e-34], [3.461687840882947e-36, 3.219080805835933, 1.053128307782976e-18], [1.343376924532449e-34, 2.7814758605014313e-18, 8.5843954201971]])
forces =  [[-9.91955859e-33  2.79440355e-28  8.62521223e-10]
 [ 1.23994482e-33 -2.79450274e-28 -8.62521223e-10]
 [-1.48793379e-32  2.79430435e-28  8.62521223e-10]
 [-7.43966894e-33 -2.79430435e-28 -8.62521223e-10]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 1.19165152e-10  1.19165152e-10  9.02994569e-11 -5.09759787e-27
  8.18431967e-45 -1.26887436e-60]
energy per atom =  -5.9398279045919935
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0