element(s):
['C', 'N']
AFLOW prototype label:
AB2_tP6_113_a_e
Parameter names:
['a', 'c/a', 'x2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.313', '1.4331422', '0.34558', '0.8392']
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.      0.      0.     ]
 [0.34558 0.84558 0.8392 ]]
spacegroup =  113
cell =  [[3.313, 0, 0], [0, 3.313, 0], [0, 0, 4.748]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:13:50      -27.830173        14.850040
BFGS:    1 13:13:50      -31.388024        11.857516
BFGS:    2 13:13:50      -33.384070         3.674853
BFGS:    3 13:13:50      -33.537212         2.465049
BFGS:    4 13:13:51      -33.649980         5.600176
BFGS:    5 13:13:51      -33.642860         1.925566
BFGS:    6 13:13:51      -33.683285         1.764198
BFGS:    7 13:13:51      -32.507533        15.438685
BFGS:    8 13:13:51      -33.720782         1.330528
BFGS:    9 13:13:51      -33.733184         0.580529
BFGS:   10 13:13:51      -33.734466         0.534261
BFGS:   11 13:13:51      -33.735237         0.075623
BFGS:   12 13:13:51      -33.735363         0.066968
BFGS:   13 13:13:51      -33.736155         0.065103
BFGS:   14 13:13:51      -33.736528         0.081864
BFGS:   15 13:13:51      -33.738175         0.220647
BFGS:   16 13:13:51      -33.740343         0.304337
BFGS:   17 13:13:51      -33.742838         0.332727
BFGS:   18 13:13:51      -33.745484         0.325837
BFGS:   19 13:13:51      -33.748249         0.289633
BFGS:   20 13:13:51      -33.751057         0.227884
BFGS:   21 13:13:51      -33.753853         0.185535
BFGS:   22 13:13:52      -33.756604         0.227834
BFGS:   23 13:13:52      -33.759109         0.282387
BFGS:   24 13:13:52      -33.761998         0.230106
BFGS:   25 13:13:52      -33.762874         0.030373
BFGS:   26 13:13:52      -33.762890         0.021461
BFGS:   27 13:13:52      -33.762892         0.014699
BFGS:   28 13:13:52      -33.762894         0.007820
BFGS:   29 13:13:52      -33.762894         0.002360
BFGS:   30 13:13:52      -33.762894         0.000581
BFGS:   31 13:13:52      -33.762894         0.000087
BFGS:   32 13:13:52      -33.762894         0.000005
BFGS:   33 13:13:52      -33.762894         0.000000
BFGS:   34 13:13:52      -33.762894         0.000000
Minimization converged after 34 steps.
Maximum force component: 2.7304593565208276e-09 eV/Angstrom
Maximum stress component: 1.8127419539483547e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'N', 'N', 'N', 'N']
basis =  [[1.53611957e-32 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [3.46133639e-01 8.46133639e-01 8.13481731e-01]
 [6.53866361e-01 1.53866361e-01 8.13481731e-01]
 [8.46133639e-01 6.53866361e-01 1.86518269e-01]
 [1.53866361e-01 3.46133639e-01 1.86518269e-01]]
cellpar =  Cell([[3.398237941363248, 2.4947558706224078e-36, -1.0153655841463236e-34], [1.8698520933817405e-35, 3.3982379413632504, -2.0247408516543022e-17], [7.531859175131906e-34, -2.832279352886559e-17, 4.337747728623698]])
forces =  [[-6.70184265e-31 -4.92003844e-67  2.00245553e-65]
 [-1.67546066e-31 -1.23000961e-67  5.00613884e-66]
 [-1.87948413e-09 -1.87948413e-09 -2.73045936e-09]
 [ 1.87948413e-09  1.87948413e-09 -2.73045936e-09]
 [-1.87948413e-09  1.87948413e-09  2.73045936e-09]
 [ 1.87948413e-09 -1.87948413e-09  2.73045936e-09]]
stress =  [-6.28606753e-11 -6.28606753e-11 -1.81274195e-10  9.27857840e-27
  6.68948018e-33  4.80605354e-50]
energy per atom =  -5.523136611249941
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0