element(s):
['C', 'N']
AFLOW prototype label:
AB2_tI6_119_a_f
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:
['2.4686', '2.426274', '0.1381395']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'N']
representative atom coordinates =  [[0.        0.        0.       ]
 [0.        0.5       0.1381395]]
spacegroup =  119
cell =  [[2.4686, 0, 0], [0, 2.4686, 0], [0, 0, 5.9895]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:45:34      -28.446673       10.5581
BFGS:    1 13:45:35      -29.784660        8.2498
BFGS:    2 13:45:35      -31.003227        5.3205
BFGS:    3 13:45:35      -31.515417        8.9116
BFGS:    4 13:45:35      -31.723320        2.4650
BFGS:    5 13:45:35      -31.787235        0.9281
BFGS:    6 13:45:35      -31.866473        0.6535
BFGS:    7 13:45:35      -31.944218        0.5732
BFGS:    8 13:45:35      -31.990953        0.3632
BFGS:    9 13:45:35      -32.004749        0.4205
BFGS:   10 13:45:35      -32.005691        0.2124
BFGS:   11 13:45:35      -32.005895        0.0700
BFGS:   12 13:45:35      -32.005924        0.0685
BFGS:   13 13:45:35      -32.006251        0.0409
BFGS:   14 13:45:35      -32.006350        0.0167
BFGS:   15 13:45:36      -32.006364        0.0023
BFGS:   16 13:45:36      -32.006364        0.0002
BFGS:   17 13:45:36      -32.006364        0.0000
BFGS:   18 13:45:36      -32.006364        0.0000
BFGS:   19 13:45:36      -32.006364        0.0000
BFGS:   20 13:45:36      -32.006364        0.0000
Minimization converged after 20 steps.
Maximum force component: 6.271931805013232e-09 eV/Angstrom
Maximum stress component: 2.432900070331934e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'N', 'N', 'N', 'N']
basis =  [[0.00000000e+00 3.16977350e-33 9.98712198e-67]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.33636819e-33 5.00000000e-01 1.26164505e-01]
 [5.00000000e-01 0.00000000e+00 8.73835495e-01]
 [5.00000000e-01 2.92868771e-33 6.26164505e-01]
 [2.56750536e-32 5.00000000e-01 3.73835495e-01]]
cellpar =  Cell([[2.6304340150505565, -5.084067370463826e-37, -1.6857004395530435e-38], [4.3345612894485844e-36, 2.6304340150505565, 2.8011640949517155e-18], [2.2409289957747365e-37, 7.299610372576852e-18, 5.942382455527066]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.62113012e-32  7.70442811e-27  6.27193181e-09]
 [-2.59380820e-31 -7.70442811e-27 -6.27193181e-09]
 [ 1.62113012e-32  7.70442811e-27  6.27193181e-09]
 [ 2.59380820e-31 -7.70442811e-27 -6.27193181e-09]]
stress =  [-1.54382151e-10 -1.54382151e-10  2.43290007e-10 -2.27741684e-26
 -1.97138958e-34  1.92504243e-50]
energy per atom =  -5.230381674525714
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0