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 12:12:23      -28.446673        10.558060
BFGS:    1 12:12:24      -29.784660         8.249761
BFGS:    2 12:12:24      -31.003227         5.320482
BFGS:    3 12:12:24      -31.515417         8.911586
BFGS:    4 12:12:24      -31.723320         2.465019
BFGS:    5 12:12:24      -31.787235         0.928127
BFGS:    6 12:12:24      -31.866473         0.653502
BFGS:    7 12:12:24      -31.944218         0.573223
BFGS:    8 12:12:24      -31.990953         0.363223
BFGS:    9 12:12:24      -32.004749         0.420478
BFGS:   10 12:12:25      -32.005691         0.212354
BFGS:   11 12:12:25      -32.005895         0.070002
BFGS:   12 12:12:25      -32.005924         0.068523
BFGS:   13 12:12:25      -32.006251         0.040871
BFGS:   14 12:12:25      -32.006350         0.016749
BFGS:   15 12:12:25      -32.006364         0.002289
BFGS:   16 12:12:25      -32.006364         0.000226
BFGS:   17 12:12:25      -32.006364         0.000034
BFGS:   18 12:12:25      -32.006364         0.000001
BFGS:   19 12:12:25      -32.006364         0.000000
BFGS:   20 12:12:25      -32.006364         0.000000
Minimization converged after 20 steps.
Maximum force component: 6.271598576313876e-09 eV/Angstrom
Maximum stress component: 2.433202009521981e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'N', 'N', 'N', 'N']
basis =  [[0.00000000e+00 0.00000000e+00 1.56048781e-69]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.40989500e-34 5.00000000e-01 1.26164505e-01]
 [5.00000000e-01 2.05008140e-33 8.73835495e-01]
 [5.00000000e-01 5.85737542e-34 6.26164505e-01]
 [0.00000000e+00 5.00000000e-01 3.73835495e-01]]
cellpar =  Cell([[2.6304340150505623, 1.0377258262217582e-36, -1.729433576940033e-38], [5.255374086079497e-35, 2.630434015050562, -2.764991064728761e-18], [1.919457640016401e-37, -7.116843392169974e-18, 5.942382455527077]])
forces =  [[ 2.59380820e-31  1.02327667e-67 -1.70535317e-69]
 [ 1.29690410e-31  5.11638334e-68 -8.52676586e-70]
 [ 2.02579822e-46 -7.51112626e-27  6.27159858e-09]
 [-2.59380820e-31  7.51112626e-27 -6.27159858e-09]
 [-6.07923796e-33 -7.51112626e-27  6.27159858e-09]
 [-2.59380820e-31  7.51112626e-27 -6.27159858e-09]]
stress =  [-1.54348532e-10 -1.54348532e-10  2.43320201e-10  1.10936823e-27
 -4.92847395e-35 -2.58040183e-52]
energy per atom =  -5.230381674525695
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0