element(s):
['C', 'N']
AFLOW prototype label:
A3B4_cP7_215_c_e
Parameter names:
['a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.4558', '0.25428553']
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.         0.5        0.5       ]
 [0.25428553 0.25428553 0.25428553]]
spacegroup =  215
cell =  [[3.4558, 0, 0], [0, 3.4558, 0], [0, 0, 3.4558]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:13:51      -39.325157        12.513679
BFGS:    1 11:13:51      -40.450297         5.299453
BFGS:    2 11:13:51      -40.955625         4.075898
BFGS:    3 11:13:51      -41.125692         9.485091
BFGS:    4 11:13:51      -41.286024         2.014152
BFGS:    5 11:13:51      -41.325953         1.187527
BFGS:    6 11:13:52      -41.339705         0.067927
BFGS:    7 11:13:52      -41.339975         0.088117
BFGS:    8 11:13:52      -41.340053         0.016351
BFGS:    9 11:13:52      -41.340057         0.000483
BFGS:   10 11:13:52      -41.340057         0.000011
BFGS:   11 11:13:52      -41.340057         0.000000
BFGS:   12 11:13:52      -41.340057         0.000000
Minimization converged after 12 steps.
Maximum force component: 3.5905200482494144e-11 eV/Angstrom
Maximum stress component: 1.2118786956988917e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'N', 'N', 'N', 'N']
basis =  [[0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.64311473e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 5.47704910e-35]
 [2.63781514e-01 2.63781514e-01 2.63781514e-01]
 [7.36218486e-01 7.36218486e-01 2.63781514e-01]
 [7.36218486e-01 2.63781514e-01 7.36218486e-01]
 [2.63781514e-01 7.36218486e-01 7.36218486e-01]]
cellpar =  Cell([[3.5163642092796916, -1.6276986100959423e-35, 2.7092614925408903e-33], [8.572270494077427e-33, 3.5163642092796916, 2.6356588777515395e-18], [-2.186809787216853e-33, 2.635658877751547e-18, 3.5163642092796916]])
forces =  [[ 4.62320376e-31  4.62320376e-31  3.46528041e-49]
 [ 8.39540052e-64  4.62320376e-31  4.62320376e-31]
 [ 4.62320376e-31  3.46528041e-49  4.62320376e-31]
 [-3.59052005e-11 -3.59052005e-11 -3.59052005e-11]
 [ 3.59052005e-11  3.59052005e-11 -3.59052005e-11]
 [ 3.59052005e-11 -3.59052005e-11  3.59052005e-11]
 [-3.59052005e-11  3.59052005e-11  3.59052005e-11]]
stress =  [-1.21187870e-11 -1.21187870e-11 -1.21187870e-11  4.22970627e-29
  2.12662775e-32 -2.24250321e-49]
energy per atom =  -5.801870173387324
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0