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 16:49:11      -28.446673        10.558060
BFGS:    1 16:49:12      -29.784660         8.249761
BFGS:    2 16:49:12      -31.003227         5.320482
BFGS:    3 16:49:13      -31.515417         8.911586
BFGS:    4 16:49:13      -31.723320         2.465019
BFGS:    5 16:49:14      -31.787235         0.928127
BFGS:    6 16:49:14      -31.866473         0.653502
BFGS:    7 16:49:15      -31.944218         0.573223
BFGS:    8 16:49:15      -31.990953         0.363223
BFGS:    9 16:49:15      -32.004749         0.420478
BFGS:   10 16:49:16      -32.005691         0.212354
BFGS:   11 16:49:16      -32.005895         0.070002
BFGS:   12 16:49:17      -32.005924         0.068523
BFGS:   13 16:49:17      -32.006251         0.040871
BFGS:   14 16:49:18      -32.006350         0.016749
BFGS:   15 16:49:18      -32.006364         0.002289
BFGS:   16 16:49:19      -32.006364         0.000226
BFGS:   17 16:49:19      -32.006364         0.000034
BFGS:   18 16:49:20      -32.006364         0.000001
BFGS:   19 16:49:20      -32.006364         0.000000
BFGS:   20 16:49:21      -32.006364         0.000000
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