element(s):
['C', 'N']
AFLOW prototype label:
A3B2_cP20_221_j_g
Parameter names:
['a', 'x1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0912', '0.25716395', '0.15598414']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'N']
representative atom coordinates =  [[0.5        0.15598414 0.15598414]
 [0.25716395 0.25716395 0.25716395]]
spacegroup =  221
cell =  [[5.0912, 0, 0], [0, 5.0912, 0], [0, 0, 5.0912]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:38:28     -120.451339        10.468447
BFGS:    1 17:38:28     -122.340855        10.440707
BFGS:    2 17:38:29     -123.856549        10.278586
BFGS:    3 17:38:29     -125.384917        10.227547
BFGS:    4 17:38:30     -126.944409        10.628830
BFGS:    5 17:38:30     -128.623153        10.770129
BFGS:    6 17:38:31     -129.689114        12.117147
BFGS:    7 17:38:32     -131.281026        11.045937
BFGS:    8 17:38:32     -132.675370         8.372563
BFGS:    9 17:38:33     -133.735640         6.102001
BFGS:   10 17:38:34     -134.517455         4.301449
BFGS:   11 17:38:34     -135.057687         2.590979
BFGS:   12 17:38:34     -135.377074         1.013923
BFGS:   13 17:38:35     -135.492643         0.319405
BFGS:   14 17:38:36     -135.498986         0.152815
BFGS:   15 17:38:37     -135.502086         0.087918
BFGS:   16 17:38:37     -135.502264         0.033495
BFGS:   17 17:38:38     -135.502280         0.006446
BFGS:   18 17:38:39     -135.502280         0.000293
BFGS:   19 17:38:39     -135.502280         0.000001
BFGS:   20 17:38:40     -135.502280         0.000000
Minimization converged after 20 steps.
Maximum force component: 4.754883212563519e-09 eV/Angstrom
Maximum stress component: 4.270387779434697e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N']
basis =  [[0.5        0.15147966 0.15147966]
 [0.5        0.84852034 0.15147966]
 [0.5        0.15147966 0.84852034]
 [0.5        0.84852034 0.84852034]
 [0.15147966 0.5        0.15147966]
 [0.15147966 0.5        0.84852034]
 [0.84852034 0.5        0.15147966]
 [0.84852034 0.5        0.84852034]
 [0.15147966 0.15147966 0.5       ]
 [0.84852034 0.15147966 0.5       ]
 [0.15147966 0.84852034 0.5       ]
 [0.84852034 0.84852034 0.5       ]
 [0.26126386 0.26126386 0.26126386]
 [0.73873614 0.73873614 0.26126386]
 [0.73873614 0.26126386 0.73873614]
 [0.26126386 0.73873614 0.73873614]
 [0.26126386 0.26126386 0.73873614]
 [0.73873614 0.73873614 0.73873614]
 [0.26126386 0.73873614 0.26126386]
 [0.73873614 0.26126386 0.26126386]]
cellpar =  Cell([[5.259062000806924, -6.647313856411421e-33, -2.7120702117584264e-34], [-3.107490233299947e-32, 5.259062000806924, -2.5232962261517755e-18], [-8.459623828422715e-33, -2.5232962261517694e-18, 5.259062000806924]])
forces =  [[-3.57444074e-41  4.75488321e-09  4.75488321e-09]
 [ 2.04471839e-41 -4.75488321e-09  4.75488321e-09]
 [-2.04471839e-41  4.75488321e-09 -4.75488321e-09]
 [ 3.57444074e-41 -4.75488321e-09 -4.75488321e-09]
 [ 4.75488321e-09 -2.28143462e-27  4.75488321e-09]
 [ 4.75488321e-09  2.28135900e-27 -4.75488321e-09]
 [-4.75488321e-09 -2.28139141e-27  4.75488321e-09]
 [-4.75488321e-09  2.28139141e-27 -4.75488321e-09]
 [ 4.75488321e-09  4.75488321e-09 -2.28130498e-27]
 [-4.75488321e-09  4.75488321e-09 -2.28139141e-27]
 [ 4.75488321e-09 -4.75488321e-09  2.28130498e-27]
 [-4.75488321e-09 -4.75488321e-09  2.28132659e-27]
 [ 2.60037453e-09  2.60037453e-09  2.60037453e-09]
 [-2.60037453e-09 -2.60037453e-09  2.60037453e-09]
 [-2.60037453e-09  2.60037453e-09 -2.60037453e-09]
 [ 2.60037453e-09 -2.60037453e-09 -2.60037453e-09]
 [ 2.60037453e-09  2.60037453e-09 -2.60037453e-09]
 [-2.60037453e-09 -2.60037453e-09 -2.60037453e-09]
 [ 2.60037453e-09 -2.60037453e-09  2.60037453e-09]
 [-2.60037453e-09  2.60037453e-09  2.60037453e-09]]
stress =  [-4.27038778e-10 -4.27038778e-10 -4.27038778e-10  2.55231306e-26
  2.55191174e-58  5.79810460e-58]
energy per atom =  -6.6715499887031395
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0