element(s):
['C', 'N']
AFLOW prototype label:
A3B2_cP20_215_i_2e
Parameter names:
['a', 'x1', 'x2', 'x3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0868', '0.24728374', '0.73225255', '0.15596662', '0.49723786']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'N', 'N']
representative atom coordinates =  [[0.15596662 0.15596662 0.49723786]
 [0.24728374 0.24728374 0.24728374]
 [0.73225255 0.73225255 0.73225255]]
spacegroup =  215
cell =  [[5.0868, 0, 0], [0, 5.0868, 0], [0, 0, 5.0868]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:59:38     -120.334400       10.4703
BFGS:    1 16:59:38     -122.399688       10.4668
BFGS:    2 16:59:38     -124.004882       10.3101
BFGS:    3 16:59:39     -125.646052       10.3251
BFGS:    4 16:59:39     -127.466153       11.1401
BFGS:    5 16:59:39     -128.336567       12.0116
BFGS:    6 16:59:39     -130.539411       11.9893
BFGS:    7 16:59:39     -131.992194       11.9026
BFGS:    8 16:59:39     -133.116719       10.9287
BFGS:    9 16:59:39     -133.987588        9.1238
BFGS:   10 16:59:39     -134.604848        6.4536
BFGS:   11 16:59:39     -134.964573        2.4875
BFGS:   12 16:59:40     -135.105059        1.7005
BFGS:   13 16:59:40     -135.174501        1.5370
BFGS:   14 16:59:40     -135.312403        0.7492
BFGS:   15 16:59:40     -135.382065        1.9844
BFGS:   16 16:59:40     -135.428911        1.8335
BFGS:   17 16:59:40     -135.462855        1.2428
BFGS:   18 16:59:40     -135.472428        1.0451
BFGS:   19 16:59:40     -135.490311        0.3463
BFGS:   20 16:59:40     -135.499160        0.2505
BFGS:   21 16:59:41     -135.501440        0.4830
BFGS:   22 16:59:41     -135.502142        0.0415
BFGS:   23 16:59:41     -135.502265        0.0087
BFGS:   24 16:59:41     -135.502280        0.0048
BFGS:   25 16:59:41     -135.502280        0.0008
BFGS:   26 16:59:41     -135.502280        0.0001
BFGS:   27 16:59:42     -135.502280        0.0000
BFGS:   28 16:59:42     -135.502280        0.0000
BFGS:   29 16:59:42     -135.502280        0.0000
BFGS:   30 16:59:42     -135.502280        0.0000
Minimization converged after 30 steps.
Maximum force component: 5.672308880402266e-09 eV/Angstrom
Maximum stress component: 5.595353086817173e-11 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 =  [[0.15147966 0.15147966 0.5       ]
 [0.84852034 0.84852034 0.5       ]
 [0.84852034 0.15147966 0.5       ]
 [0.15147966 0.84852034 0.5       ]
 [0.5        0.15147966 0.15147966]
 [0.5        0.84852034 0.84852034]
 [0.5        0.84852034 0.15147966]
 [0.5        0.15147966 0.84852034]
 [0.15147966 0.5        0.15147966]
 [0.84852034 0.5        0.84852034]
 [0.15147966 0.5        0.84852034]
 [0.84852034 0.5        0.15147966]
 [0.26126386 0.26126386 0.26126386]
 [0.73873614 0.73873614 0.26126386]
 [0.73873614 0.26126386 0.73873614]
 [0.26126386 0.73873614 0.73873614]
 [0.73873614 0.73873614 0.73873614]
 [0.26126386 0.26126386 0.73873614]
 [0.26126386 0.73873614 0.26126386]
 [0.73873614 0.26126386 0.26126386]]
cellpar =  Cell([[5.259062000855877, -1.641945050092778e-32, 7.420079963731556e-34], [9.433692264189614e-33, 5.259062000855877, 1.4801452993929461e-18], [-6.148677411771944e-34, 1.4801452993929478e-18, 5.259062000855877]])
forces =  [[ 5.67230888e-09  5.67230888e-09  4.03292778e-09]
 [-5.67230888e-09 -5.67230888e-09  4.03292778e-09]
 [-5.67230888e-09  5.67230888e-09 -4.03292778e-09]
 [ 5.67230888e-09 -5.67230888e-09 -4.03292778e-09]
 [ 4.03292778e-09  5.67230888e-09  5.67230888e-09]
 [ 4.03292778e-09 -5.67230888e-09 -5.67230888e-09]
 [-4.03292778e-09 -5.67230888e-09  5.67230888e-09]
 [-4.03292778e-09  5.67230888e-09 -5.67230888e-09]
 [ 5.67230888e-09  4.03292778e-09  5.67230888e-09]
 [-5.67230888e-09  4.03292778e-09 -5.67230888e-09]
 [ 5.67230888e-09 -4.03292778e-09 -5.67230888e-09]
 [-5.67230888e-09 -4.03292778e-09  5.67230888e-09]
 [-6.78093743e-10 -6.78093743e-10 -6.78093743e-10]
 [ 6.78093743e-10  6.78093743e-10 -6.78093743e-10]
 [ 6.78093743e-10 -6.78093743e-10  6.78093743e-10]
 [-6.78093743e-10  6.78093743e-10  6.78093743e-10]
 [-2.16225800e-10 -2.16225800e-10 -2.16225800e-10]
 [ 2.16225800e-10  2.16225800e-10 -2.16225800e-10]
 [ 2.16225800e-10 -2.16225800e-10  2.16225800e-10]
 [-2.16225800e-10  2.16225800e-10  2.16225800e-10]]
stress =  [ 5.59535309e-11  5.59535309e-11  5.59535309e-11  3.19145802e-28
 -3.80296728e-32 -1.02429133e-49]
energy per atom =  -6.671549988702786
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A3B2_cP20_215_i_2e, while relaxed is A3B2_cP20_221_j_g. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.