element(s):
['C', 'Si']
AFLOW prototype label:
A2B_tP6_131_i_e
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:
['3.1802', '2.1648324', '0.59917023']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'Si']
representative atom coordinates =  [[0.         0.5        0.59917023]
 [0.         0.         0.25      ]]
spacegroup =  131
cell =  [[3.1802, 0, 0], [0, 3.1802, 0], [0, 0, 6.8846]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 18:41:40      -15.926407       30.0031
BFGS:    1 18:41:40      -18.146778       28.2727
BFGS:    2 18:41:40      -20.057490       26.4238
BFGS:    3 18:41:40      -21.874372       24.0710
BFGS:    4 18:41:40      -23.593480       21.8448
BFGS:    5 18:41:40      -25.237055       20.6605
BFGS:    6 18:41:40      -26.657638       19.4505
BFGS:    7 18:41:40      -27.974945       18.0985
BFGS:    8 18:41:40      -29.241468       16.5216
BFGS:    9 18:41:40      -30.464675       14.6945
BFGS:   10 18:41:40      -31.658088       12.5823
BFGS:   11 18:41:40      -32.844493       10.1283
BFGS:   12 18:41:40      -33.892104        7.6657
BFGS:   13 18:41:40      -34.702353        5.8595
BFGS:   14 18:41:40      -35.351899        5.2420
BFGS:   15 18:41:40      -35.873816        4.3986
BFGS:   16 18:41:40      -36.269250        3.2325
BFGS:   17 18:41:40      -36.520415        1.7144
BFGS:   18 18:41:40      -36.606739        0.3932
BFGS:   19 18:41:40      -36.607800        0.3885
BFGS:   20 18:41:40      -36.611218        0.3479
BFGS:   21 18:41:40      -36.614056        0.2956
BFGS:   22 18:41:40      -36.612236        0.4276
BFGS:   23 18:41:40      -36.616225        0.0815
BFGS:   24 18:41:40      -36.616310        0.0343
BFGS:   25 18:41:40      -36.616329        0.0002
BFGS:   26 18:41:40      -36.616329        0.0000
BFGS:   27 18:41:40      -36.616329        0.0000
BFGS:   28 18:41:40      -36.616329        0.0000
Minimization converged after 28 steps.
Maximum force component: 4.572993962670414e-10 eV/Angstrom
Maximum stress component: 2.1239678044536778e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'Si', 'Si']
basis =  [[0.00000000e+00 5.00000000e-01 6.02707027e-01]
 [5.00000000e-01 8.74787407e-34 1.02707027e-01]
 [3.51108316e-34 5.00000000e-01 3.97292973e-01]
 [5.00000000e-01 0.00000000e+00 8.97292973e-01]
 [3.53600456e-34 0.00000000e+00 2.50000000e-01]
 [4.91268522e-34 0.00000000e+00 7.50000000e-01]]
cellpar =  Cell([[3.5225563221216074, 3.18160048675609e-36, -5.469084379528914e-34], [-1.800669195919796e-35, 3.522556322121608, 6.928835852725645e-17], [2.7078989288117454e-33, 1.5683294037269508e-16, 7.601375524127568]])
forces =  [[ 6.78419670e-34  9.43503958e-27  4.57299396e-10]
 [-3.25641442e-32  9.43508300e-27  4.57299396e-10]
 [-1.62907429e-43 -9.43508300e-27 -4.57299396e-10]
 [-8.68377178e-32 -9.43508300e-27 -4.57299396e-10]
 [-8.68377178e-32  1.73675436e-31  1.49910699e-30]
 [-1.27542898e-31 -8.68377178e-32 -1.49910699e-30]]
stress =  [-3.34487815e-12 -3.34487815e-12 -2.12396780e-11  4.28756025e-28
 -7.36529775e-33  3.87386005e-49]
energy per atom =  -6.102721481007523
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0