element(s):
['C', 'N']
AFLOW prototype label:
A3B4_cI28_220_a_c
Parameter names:
['a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.4491', '0.21602395']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'N']
representative atom coordinates =  [[0.375      0.         0.25      ]
 [0.21602395 0.21602395 0.21602395]]
spacegroup =  220
cell =  [[5.4491, 0, 0], [0, 5.4491, 0], [0, 0, 5.4491]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 01:30:22     -152.386241       10.0392
BFGS:    1 01:30:22     -154.003130       10.1143
BFGS:    2 01:30:22     -155.675014       10.5475
BFGS:    3 01:30:22     -157.508836       11.9251
BFGS:    4 01:30:22     -159.691518       14.0952
BFGS:    5 01:30:22     -161.948818       11.0053
BFGS:    6 01:30:22     -163.018888        2.4000
BFGS:    7 01:30:22     -163.144432        1.0619
BFGS:    8 01:30:23     -163.290205        0.3427
BFGS:    9 01:30:23     -163.315552        0.5957
BFGS:   10 01:30:23     -163.325887        0.5106
BFGS:   11 01:30:23     -163.335335        0.1398
BFGS:   12 01:30:23     -163.336001        0.0040
BFGS:   13 01:30:23     -163.336011        0.0007
BFGS:   14 01:30:23     -163.336012        0.0000
BFGS:   15 01:30:23     -163.336012        0.0000
BFGS:   16 01:30:24     -163.336012        0.0000
Minimization converged after 16 steps.
Maximum force component: 4.972970146710186e-11 eV/Angstrom
Maximum stress component: 2.1935002831070634e-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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N']
basis =  [[0.375      0.         0.25      ]
 [0.125      0.         0.75      ]
 [0.625      0.5        0.25      ]
 [0.875      0.5        0.75      ]
 [0.25       0.375      0.        ]
 [0.75       0.125      0.        ]
 [0.25       0.625      0.5       ]
 [0.75       0.875      0.5       ]
 [0.         0.25       0.375     ]
 [0.         0.75       0.125     ]
 [0.5        0.25       0.625     ]
 [0.5        0.75       0.875     ]
 [0.21573523 0.21573523 0.21573523]
 [0.28426477 0.78426477 0.71573523]
 [0.78426477 0.71573523 0.28426477]
 [0.71573523 0.28426477 0.78426477]
 [0.46573523 0.46573523 0.46573523]
 [0.03426477 0.53426477 0.96573523]
 [0.96573523 0.03426477 0.53426477]
 [0.53426477 0.96573523 0.03426477]
 [0.71573523 0.71573523 0.71573523]
 [0.78426477 0.28426477 0.21573523]
 [0.28426477 0.21573523 0.78426477]
 [0.21573523 0.78426477 0.28426477]
 [0.96573523 0.96573523 0.96573523]
 [0.53426477 0.03426477 0.46573523]
 [0.46573523 0.53426477 0.03426477]
 [0.03426477 0.46573523 0.53426477]]
cellpar =  Cell([[5.521047457673995, -7.060936214568128e-33, 4.2396948372157565e-33], [7.81954403153988e-33, 5.521047457673995, -9.062374397865925e-19], [2.790156810328798e-33, -9.062374397865873e-19, 5.521047457673995]])
forces =  [[ 2.90355900e-30 -1.81472437e-31  2.97873036e-50]
 [-7.25889749e-31 -7.25889749e-31 -9.07362187e-31]
 [-4.35533850e-30  3.62944875e-31  3.62944875e-31]
 [-3.62944875e-31 -5.95746073e-50  3.62944875e-31]
 [ 5.69070523e-63  3.62944875e-30  1.08883462e-30]
 [-7.25889749e-31 -1.79487583e-30  4.99049203e-31]
 [ 3.62944875e-31  9.07362187e-31  3.62944875e-31]
 [-1.81472437e-31  7.25889749e-31  1.08883462e-30]
 [ 2.17766925e-30 -4.17022251e-49  2.54061412e-30]
 [ 3.62944875e-31  2.17766925e-30  1.81472437e-30]
 [ 1.81472437e-31  3.62944875e-31  2.90355900e-30]
 [ 1.27030706e-30 -2.08511125e-49  1.27030706e-30]
 [ 4.97297015e-11  4.97297015e-11  4.97297015e-11]
 [-4.97297015e-11 -4.97297015e-11  4.97297015e-11]
 [-4.97297015e-11  4.97297015e-11 -4.97297015e-11]
 [ 4.97297015e-11 -4.97297015e-11 -4.97297015e-11]
 [ 4.97297015e-11  4.97297015e-11  4.97297015e-11]
 [-4.97297015e-11 -4.97297015e-11  4.97297015e-11]
 [ 4.97297015e-11 -4.97297015e-11 -4.97297015e-11]
 [-4.97297015e-11  4.97297015e-11 -4.97297015e-11]
 [ 4.97297015e-11  4.97297015e-11  4.97297015e-11]
 [-4.97297015e-11 -4.97297015e-11  4.97297015e-11]
 [-4.97297015e-11  4.97297015e-11 -4.97297015e-11]
 [ 4.97297015e-11 -4.97297015e-11 -4.97297015e-11]
 [ 4.97297015e-11  4.97297015e-11  4.97297015e-11]
 [-4.97297015e-11 -4.97297015e-11  4.97297015e-11]
 [ 4.97297015e-11 -4.97297015e-11 -4.97297015e-11]
 [-4.97297015e-11  4.97297015e-11 -4.97297015e-11]]
stress =  [-2.19350028e-11 -2.19350028e-11 -2.19350028e-11  9.37861137e-28
  8.62653162e-33 -2.28905520e-48]
energy per atom =  -5.729576756439423
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0