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 17:38:28     -120.334400        10.470299
BFGS:    1 17:38:29     -122.399688        10.466812
BFGS:    2 17:38:29     -124.004882        10.310144
BFGS:    3 17:38:30     -125.646052        10.325092
BFGS:    4 17:38:30     -127.466153        11.140109
BFGS:    5 17:38:30     -128.336567        12.011610
BFGS:    6 17:38:31     -130.539411        11.989271
BFGS:    7 17:38:31     -131.992194        11.902570
BFGS:    8 17:38:32     -133.116719        10.928668
BFGS:    9 17:38:32     -133.987588         9.123795
BFGS:   10 17:38:33     -134.604848         6.453621
BFGS:   11 17:38:33     -134.964573         2.487488
BFGS:   12 17:38:33     -135.105059         1.700548
BFGS:   13 17:38:34     -135.174501         1.536971
BFGS:   14 17:38:35     -135.312403         0.749163
BFGS:   15 17:38:35     -135.382065         1.984422
BFGS:   16 17:38:35     -135.428911         1.833535
BFGS:   17 17:38:36     -135.462855         1.242775
BFGS:   18 17:38:37     -135.472428         1.045137
BFGS:   19 17:38:37     -135.490311         0.346321
BFGS:   20 17:38:38     -135.499160         0.250456
BFGS:   21 17:38:38     -135.501440         0.482984
BFGS:   22 17:38:38     -135.502142         0.041456
BFGS:   23 17:38:38     -135.502265         0.008651
BFGS:   24 17:38:38     -135.502280         0.004831
BFGS:   25 17:38:39     -135.502280         0.000789
BFGS:   26 17:38:40     -135.502280         0.000066
BFGS:   27 17:38:40     -135.502280         0.000002
BFGS:   28 17:38:41     -135.502280         0.000000
BFGS:   29 17:38:41     -135.502280         0.000000
BFGS:   30 17:38:41     -135.502280         0.000000
Minimization converged after 30 steps.
Maximum force component: 5.672526796989087e-09 eV/Angstrom
Maximum stress component: 5.592964682891814e-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, -3.74527852480119e-33, -1.9710627124462324e-34], [1.877446780763766e-32, 5.259062000855877, 2.9843518814662507e-18], [4.9989574514149505e-36, 2.9843518814662542e-18, 5.259062000855877]])
forces =  [[ 5.67252680e-09  5.67252680e-09  4.03289913e-09]
 [-5.67252680e-09 -5.67252680e-09  4.03289913e-09]
 [-5.67252680e-09  5.67252680e-09 -4.03289913e-09]
 [ 5.67252680e-09 -5.67252680e-09 -4.03289913e-09]
 [ 4.03289913e-09  5.67252680e-09  5.67252680e-09]
 [ 4.03289913e-09 -5.67252680e-09 -5.67252680e-09]
 [-4.03289913e-09 -5.67252680e-09  5.67252680e-09]
 [-4.03289913e-09  5.67252680e-09 -5.67252680e-09]
 [ 5.67252680e-09  4.03289913e-09  5.67252680e-09]
 [-5.67252680e-09  4.03289913e-09 -5.67252680e-09]
 [ 5.67252680e-09 -4.03289913e-09 -5.67252680e-09]
 [-5.67252680e-09 -4.03289913e-09  5.67252680e-09]
 [-6.78092543e-10 -6.78092543e-10 -6.78092543e-10]
 [ 6.78092543e-10  6.78092543e-10 -6.78092543e-10]
 [ 6.78092543e-10 -6.78092543e-10  6.78092543e-10]
 [-6.78092543e-10  6.78092543e-10  6.78092543e-10]
 [-2.16224371e-10 -2.16224371e-10 -2.16224371e-10]
 [ 2.16224371e-10  2.16224371e-10 -2.16224371e-10]
 [ 2.16224371e-10 -2.16224371e-10  2.16224371e-10]
 [-2.16224371e-10  2.16224371e-10  2.16224371e-10]]
stress =  [ 5.59296468e-11  5.59296468e-11  5.59296468e-11  8.18800590e-29
  4.06309156e-61 -2.39818260e-59]
energy per atom =  -6.671549988702784
===============================================
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.