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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
==== 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 16:35:16     -120.451339        10.468447
BFGS:    1 16:35:16     -122.340855        10.440707
BFGS:    2 16:35:16     -123.856549        10.278586
BFGS:    3 16:35:16     -125.384917        10.227547
BFGS:    4 16:35:16     -126.944409        10.628830
BFGS:    5 16:35:16     -128.623153        10.770129
BFGS:    6 16:35:16     -129.689114        12.117147
BFGS:    7 16:35:16     -131.281026        11.045937
BFGS:    8 16:35:16     -132.675370         8.372563
BFGS:    9 16:35:16     -133.735640         6.102001
BFGS:   10 16:35:16     -134.517455         4.301449
BFGS:   11 16:35:16     -135.057687         2.590979
BFGS:   12 16:35:17     -135.377074         1.013923
BFGS:   13 16:35:17     -135.492643         0.319405
BFGS:   14 16:35:17     -135.498986         0.152815
BFGS:   15 16:35:17     -135.502086         0.087918
BFGS:   16 16:35:17     -135.502264         0.033495
BFGS:   17 16:35:17     -135.502280         0.006446
BFGS:   18 16:35:17     -135.502280         0.000293
BFGS:   19 16:35:17     -135.502280         0.000001
BFGS:   20 16:35:17     -135.502280         0.000000
Minimization converged after 20 steps.
Maximum force component: 4.7540777083714325e-09 eV/Angstrom
Maximum stress component: 4.269554608901935e-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, 3.231307497241189e-32, 2.8131002491142965e-32], [1.938101923905629e-32, 5.259062000806924, -9.134041247150055e-18], [-3.7503287024151687e-32, -9.134041247150002e-18, 5.259062000806924]])
forces =  [[-8.64305919e-32  4.75407771e-09  4.75407771e-09]
 [-1.72861184e-31 -4.75407771e-09  4.75407771e-09]
 [ 5.14221761e-41  4.75407771e-09 -4.75407771e-09]
 [ 1.63821361e-41 -4.75407771e-09 -4.75407771e-09]
 [ 4.75407771e-09 -8.25697470e-27  4.75407771e-09]
 [ 4.75407771e-09  8.25688827e-27 -4.75407771e-09]
 [-4.75407771e-09 -8.25697470e-27  4.75407771e-09]
 [-4.75407771e-09  8.25706113e-27 -4.75407771e-09]
 [ 4.75407771e-09  4.75407771e-09 -8.25710434e-27]
 [-4.75407771e-09  4.75407771e-09 -8.25749328e-27]
 [ 4.75407771e-09 -4.75407771e-09  8.25680184e-27]
 [-4.75407771e-09 -4.75407771e-09  8.25697470e-27]
 [ 2.60038209e-09  2.60038209e-09  2.60038209e-09]
 [-2.60038209e-09 -2.60038209e-09  2.60038209e-09]
 [-2.60038209e-09  2.60038209e-09 -2.60038209e-09]
 [ 2.60038209e-09 -2.60038209e-09 -2.60038209e-09]
 [ 2.60038209e-09  2.60038209e-09 -2.60038209e-09]
 [-2.60038209e-09 -2.60038209e-09 -2.60038209e-09]
 [ 2.60038209e-09 -2.60038209e-09  2.60038209e-09]
 [-2.60038209e-09  2.60038209e-09  2.60038209e-09]]
stress =  [-4.26955461e-10 -4.26955461e-10 -4.26955461e-10 -4.86028814e-27
 -6.84227766e-49 -1.37410627e-58]
energy per atom =  -6.671549988703132
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0