element(s):
['B', 'C']
AFLOW prototype label:
AB7_tP8_115_b_ce2g
Parameter names:
['a', 'c/a', 'z3', 'z4', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5194', '2.9677304', '0.25804599', '0.38093021', '0.85739564']
model name:
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'C', 'C', 'C', 'C']
representative atom coordinates =  [[0.5        0.5        0.        ]
 [0.5        0.5        0.5       ]
 [0.         0.         0.25804599]
 [0.         0.5        0.38093021]
 [0.         0.5        0.85739564]]
spacegroup =  115
cell =  [[2.5194, 0, 0], [0, 2.5194, 0], [0, 0, 7.4769]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:32:02      -49.506968         1.616640
BFGS:    1 16:32:02      -49.583869         0.713474
BFGS:    2 16:32:02      -49.638898         0.647741
BFGS:    3 16:32:02      -49.679152         0.542181
BFGS:    4 16:32:02      -49.705504         0.539359
BFGS:    5 16:32:02      -49.719412         0.264921
BFGS:    6 16:32:02      -49.726517         0.311012
BFGS:    7 16:32:02      -49.734322         0.291876
BFGS:    8 16:32:02      -49.740796         0.211991
BFGS:    9 16:32:02      -49.743974         0.212831
BFGS:   10 16:32:02      -49.745583         0.207494
BFGS:   11 16:32:02      -49.747405         0.190627
BFGS:   12 16:32:02      -49.750464         0.175874
BFGS:   13 16:32:02      -49.754506         0.218553
BFGS:   14 16:32:02      -49.757400         0.139844
BFGS:   15 16:32:02      -49.758210         0.035592
BFGS:   16 16:32:02      -49.758279         0.003416
BFGS:   17 16:32:02      -49.758281         0.000855
BFGS:   18 16:32:02      -49.758281         0.000195
BFGS:   19 16:32:02      -49.758281         0.000032
BFGS:   20 16:32:02      -49.758281         0.000002
BFGS:   21 16:32:02      -49.758281         0.000000
BFGS:   22 16:32:02      -49.758281         0.000000
BFGS:   23 16:32:02      -49.758281         0.000000
Minimization converged after 23 steps.
Maximum force component: 4.6698367395236995e-09 eV/Angstrom
Maximum stress component: 5.958692344855096e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[5.00000000e-01 5.00000000e-01 2.08441226e-34]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [1.20370622e-35 5.94579244e-34 2.54344125e-01]
 [0.00000000e+00 0.00000000e+00 7.45655875e-01]
 [2.25694915e-36 5.00000000e-01 3.77373596e-01]
 [5.00000000e-01 0.00000000e+00 6.22626404e-01]
 [1.46936794e-39 5.00000000e-01 8.65606734e-01]
 [5.00000000e-01 0.00000000e+00 1.34393266e-01]]
cellpar =  Cell([[2.5913180986552398, 3.623062659257106e-37, 6.424158854360201e-38], [-6.397073788696451e-37, 2.5913180986552398, 1.7747243009532733e-17], [-1.1677128338989117e-36, 5.076691252494705e-17, 7.391742906797084]])
forces =  [[-1.27761846e-31 -1.78630781e-68 -3.16735486e-69]
 [ 1.27761846e-31  1.78630781e-68  3.16735486e-69]
 [ 4.59474471e-46 -1.99758876e-26 -2.90852088e-09]
 [ 9.58213847e-32  1.99758876e-26  2.90852088e-09]
 [ 4.04609366e-46 -1.75905991e-26 -2.56121910e-09]
 [-4.04609366e-46  1.75906630e-26  2.56121910e-09]
 [ 2.55523693e-31  3.20727055e-26  4.66983674e-09]
 [ 7.37718879e-46 -3.20727055e-26 -4.66983674e-09]]
stress =  [-3.47196321e-10 -3.47196321e-10 -5.95869234e-10  9.41771052e-25
  5.14805129e-33 -8.23602108e-48]
energy per atom =  -6.219785141866707
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0