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 09:31:41      -49.506968        1.6166
BFGS:    1 09:31:41      -49.583869        0.7135
BFGS:    2 09:31:41      -49.638898        0.6477
BFGS:    3 09:31:41      -49.679152        0.5422
BFGS:    4 09:31:41      -49.705504        0.5394
BFGS:    5 09:31:41      -49.719412        0.2649
BFGS:    6 09:31:41      -49.726517        0.3110
BFGS:    7 09:31:41      -49.734322        0.2919
BFGS:    8 09:31:41      -49.740796        0.2120
BFGS:    9 09:31:41      -49.743974        0.2128
BFGS:   10 09:31:41      -49.745583        0.2075
BFGS:   11 09:31:41      -49.747405        0.1906
BFGS:   12 09:31:41      -49.750464        0.1759
BFGS:   13 09:31:41      -49.754506        0.2186
BFGS:   14 09:31:41      -49.757400        0.1398
BFGS:   15 09:31:41      -49.758210        0.0356
BFGS:   16 09:31:41      -49.758279        0.0034
BFGS:   17 09:31:41      -49.758281        0.0009
BFGS:   18 09:31:41      -49.758281        0.0002
BFGS:   19 09:31:41      -49.758281        0.0000
BFGS:   20 09:31:41      -49.758281        0.0000
BFGS:   21 09:31:41      -49.758281        0.0000
BFGS:   22 09:31:41      -49.758281        0.0000
BFGS:   23 09:31:41      -49.758281        0.0000
Minimization converged after 23 steps.
Maximum force component: 4.6698451217075396e-09 eV/Angstrom
Maximum stress component: 5.958706839144431e-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 1.95413650e-35]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [1.20396335e-35 1.85806014e-35 2.54344125e-01]
 [3.76231661e-36 7.43224055e-35 7.45655875e-01]
 [0.00000000e+00 5.00000000e-01 3.77373596e-01]
 [5.00000000e-01 0.00000000e+00 6.22626404e-01]
 [0.00000000e+00 5.00000000e-01 8.65606734e-01]
 [5.00000000e-01 7.43224055e-35 1.34393266e-01]]
cellpar =  Cell([[2.591318098655238, 4.471145096580304e-36, -1.1333177420455073e-38], [7.841001910198144e-36, 2.5913180986552375, -5.187721553096827e-19], [2.205106025992357e-37, -1.4984840574837702e-18, 7.391742906797085]])
forces =  [[-2.55523693e-31 -4.40888946e-67  1.11753757e-69]
 [-3.86591242e-67 -1.27761846e-31  2.55774420e-50]
 [-1.91642769e-31  5.89629310e-28 -2.90853162e-09]
 [ 1.91642769e-31 -5.89629310e-28  2.90853162e-09]
 [-7.64058665e-47  5.19217541e-28 -2.56120347e-09]
 [ 3.19404616e-31 -5.19281422e-28  2.56120347e-09]
 [-3.83285539e-31 -9.46689915e-28  4.66984512e-09]
 [ 1.27761846e-31  9.46689915e-28 -4.66984512e-09]]
stress =  [-3.47199143e-10 -3.47199143e-10 -5.95870684e-10  4.40112634e-26
 -1.34281842e-46  1.44162452e-61]
energy per atom =  -6.219785141866711
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0