element(s):
['B', 'C', 'N']
AFLOW prototype label:
AB2C_oP4_25_a_bd_c
Parameter names:
['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5389', '1.0103194', '1.4354642', '0.87658575', '0.13447184', '0.62003571', '0.3679067']
model name:
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'C', 'C', 'N']
representative atom coordinates =  [[0.         0.         0.87658575]
 [0.         0.5        0.13447184]
 [0.5        0.5        0.3679067 ]
 [0.5        0.         0.62003571]]
spacegroup =  25
cell =  [[2.5389, 0, 0], [0, 2.5651, 0], [0, 0, 3.6445]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:11:50      -26.829411         3.447684
BFGS:    1 16:11:50      -27.027853         1.406902
BFGS:    2 16:11:50      -27.070480         0.256126
BFGS:    3 16:11:50      -27.071900         0.219230
BFGS:    4 16:11:50      -27.074599         0.171332
BFGS:    5 16:11:50      -27.075619         0.160564
BFGS:    6 16:11:50      -27.076492         0.058641
BFGS:    7 16:11:50      -27.076639         0.043416
BFGS:    8 16:11:50      -27.076699         0.034413
BFGS:    9 16:11:50      -27.076757         0.029713
BFGS:   10 16:11:50      -27.076801         0.021677
BFGS:   11 16:11:50      -27.076818         0.014130
BFGS:   12 16:11:50      -27.076825         0.013405
BFGS:   13 16:11:50      -27.076834         0.012901
BFGS:   14 16:11:50      -27.076849         0.018746
BFGS:   15 16:11:50      -27.076862         0.014884
BFGS:   16 16:11:50      -27.076866         0.005289
BFGS:   17 16:11:50      -27.076867         0.000620
BFGS:   18 16:11:50      -27.076867         0.000035
BFGS:   19 16:11:51      -27.076867         0.000004
BFGS:   20 16:11:51      -27.076867         0.000000
BFGS:   21 16:11:51      -27.076867         0.000000
Minimization converged after 21 steps.
Maximum force component: 2.363684914463704e-09 eV/Angstrom
Maximum stress component: 8.434195500068637e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'C', 'C', 'N']
basis =  [[0.         0.         0.85225211]
 [0.         0.5        0.13762318]
 [0.5        0.5        0.38490532]
 [0.5        0.         0.62421938]]
cellpar =  Cell([2.5468940750818647, 2.53285317569602, 3.639570442976349])
forces =  [[ 0.00000000e+00  0.00000000e+00 -5.71031611e-10]
 [ 0.00000000e+00  0.00000000e+00  1.97740446e-09]
 [ 0.00000000e+00  0.00000000e+00  9.57312452e-10]
 [ 0.00000000e+00  0.00000000e+00 -2.36368491e-09]]
stress =  [-7.25299680e-10 -1.88382074e-10 -8.43419550e-10  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -6.769216774558726
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0