element(s):
['B', 'C']
AFLOW prototype label:
AB5_hP6_156_a_a2b2c
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5522', '2.5035656', '0.006569931', '0.25991942', '0.66435996', '0.89980216', '0.33839924', '0.5819493']
model name:
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'C', 'C', 'C', 'C', 'C']
representative atom coordinates =  [[0.         0.         0.00656993]
 [0.         0.         0.25991942]
 [0.33333333 0.66666667 0.66435996]
 [0.33333333 0.66666667 0.89980216]
 [0.66666667 0.33333333 0.33839924]
 [0.66666667 0.33333333 0.5819493 ]]
spacegroup =  156
cell =  [[2.5522, 0, 0], [-1.2761, 2.2102700355386, 0], [0, 0, 6.3896]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:25:30      -36.551830        1.6543
BFGS:    1 09:25:30      -36.596218        0.5730
BFGS:    2 09:25:30      -36.618736        0.5130
BFGS:    3 09:25:30      -36.642471        0.5180
BFGS:    4 09:25:30      -36.652339        0.4669
BFGS:    5 09:25:30      -36.659709        0.1938
BFGS:    6 09:25:30      -36.662484        0.2008
BFGS:    7 09:25:30      -36.663576        0.1027
BFGS:    8 09:25:30      -36.663901        0.0735
BFGS:    9 09:25:30      -36.664094        0.0668
BFGS:   10 09:25:30      -36.664337        0.0790
BFGS:   11 09:25:30      -36.664556        0.0739
BFGS:   12 09:25:30      -36.664675        0.0341
BFGS:   13 09:25:30      -36.664709        0.0145
BFGS:   14 09:25:30      -36.664717        0.0068
BFGS:   15 09:25:30      -36.664718        0.0030
BFGS:   16 09:25:30      -36.664719        0.0006
BFGS:   17 09:25:30      -36.664719        0.0001
BFGS:   18 09:25:30      -36.664719        0.0000
BFGS:   19 09:25:30      -36.664719        0.0000
BFGS:   20 09:25:30      -36.664719        0.0000
BFGS:   21 09:25:30      -36.664719        0.0000
Minimization converged after 21 steps.
Maximum force component: 8.631783454671194e-09 eV/Angstrom
Maximum stress component: 1.0314122194961908e-09 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'C', 'C', 'C', 'C', 'C']
basis =  [[1.50961180e-57 5.66444961e-58 4.27601561e-03]
 [0.00000000e+00 8.02470810e-36 2.58053717e-01]
 [3.33333333e-01 6.66666667e-01 6.63516826e-01]
 [3.33333333e-01 6.66666667e-01 9.07662694e-01]
 [6.66666667e-01 3.33333333e-01 3.35182956e-01]
 [6.66666667e-01 3.33333333e-01 5.82307803e-01]]
cellpar =  Cell([[2.5980198788941493, -4.862202116537826e-18, -3.1232748227887933e-40], [-1.2990099394470747, 2.249951214659304, 1.9021834123231117e-38], [-7.748115839584894e-40, -2.0292331058999752e-39, 6.415067049806657]])
forces =  [[ 7.93574825e-49  2.07837407e-48 -6.57041765e-09]
 [ 6.76506762e-49  1.77177258e-48 -5.60115043e-09]
 [-3.82895603e-49 -1.00280436e-48  3.17019133e-09]
 [-1.04254652e-48 -2.73043144e-48  8.63178345e-09]
 [ 8.53948464e-32 -5.51373386e-49  1.23783822e-09]
 [ 1.04866311e-49  2.74645080e-49 -8.68242589e-10]]
stress =  [-4.04009836e-10 -4.04009836e-10 -1.03141222e-09 -9.49566335e-47
 -3.60183261e-47 -3.79379353e-26]
energy per atom =  -6.110786428641748
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0