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 15:15:49     -120.451339        10.468447
BFGS:    1 15:15:49     -122.340855        10.440707
BFGS:    2 15:15:49     -123.856549        10.278586
BFGS:    3 15:15:49     -125.384917        10.227547
BFGS:    4 15:15:50     -126.944409        10.628830
BFGS:    5 15:15:50     -128.623153        10.770129
BFGS:    6 15:15:50     -129.689114        12.117147
BFGS:    7 15:15:50     -131.281026        11.045937
BFGS:    8 15:15:51     -132.675370         8.372563
BFGS:    9 15:15:51     -133.735640         6.102001
BFGS:   10 15:15:52     -134.517455         4.301449
BFGS:   11 15:15:52     -135.057687         2.590979
BFGS:   12 15:15:52     -135.377074         1.013923
BFGS:   13 15:15:52     -135.492643         0.319405
BFGS:   14 15:15:53     -135.498986         0.152815
BFGS:   15 15:15:53     -135.502086         0.087918
BFGS:   16 15:15:53     -135.502264         0.033495
BFGS:   17 15:15:54     -135.502280         0.006446
BFGS:   18 15:15:54     -135.502280         0.000293
BFGS:   19 15:15:54     -135.502280         0.000001
BFGS:   20 15:15:54     -135.502280         0.000000
Minimization converged after 20 steps.
Maximum force component: 4.753256248863864e-09 eV/Angstrom
Maximum stress component: 4.268560800915802e-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([[5.259062000806925, 8.831771780154835e-33, 7.13363769186484e-33], [3.427628053245789e-33, 5.259062000806925, 2.65390121966289e-18], [-7.098652092373649e-33, 2.653901219662892e-18, 5.259062000806925]])
forces =  [[-3.31795251e-42  4.75325625e-09  4.75325625e-09]
 [ 3.45722368e-31 -4.75325625e-09  4.75325625e-09]
 [ 1.72861184e-31  4.75325625e-09 -4.75325625e-09]
 [ 3.45722368e-31 -4.75325625e-09 -4.75325625e-09]
 [ 4.75325625e-09  2.39867607e-27  4.75325625e-09]
 [ 4.75325625e-09 -2.39908662e-27 -4.75325625e-09]
 [-4.75325625e-09  2.39813588e-27  4.75325625e-09]
 [-4.75325625e-09 -2.39856804e-27 -4.75325625e-09]
 [ 4.75325625e-09  4.75325625e-09  2.39865447e-27]
 [-4.75325625e-09  4.75325625e-09  2.39813588e-27]
 [ 4.75325625e-09 -4.75325625e-09 -2.39917305e-27]
 [-4.75325625e-09 -4.75325625e-09 -2.39865447e-27]
 [ 2.60036572e-09  2.60036572e-09  2.60036572e-09]
 [-2.60036572e-09 -2.60036572e-09  2.60036572e-09]
 [-2.60036572e-09  2.60036572e-09 -2.60036572e-09]
 [ 2.60036572e-09 -2.60036572e-09 -2.60036572e-09]
 [ 2.60036572e-09  2.60036572e-09 -2.60036572e-09]
 [-2.60036572e-09 -2.60036572e-09 -2.60036572e-09]
 [ 2.60036572e-09 -2.60036572e-09  2.60036572e-09]
 [-2.60036572e-09  2.60036572e-09  2.60036572e-09]]
stress =  [-4.26856080e-10 -4.26856080e-10 -4.26856080e-10  3.99565669e-28
 -4.75370910e-32  3.70231373e-51]
energy per atom =  -6.671549988703122
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0