element(s):
['N', 'O']
AFLOW prototype label:
A2B_cP12_205_c_a
Parameter names:
['a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.9523', '0.11611395']
model name:
Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['N', 'O']
representative atom coordinates =  [[0.11611395 0.11611395 0.11611395]
 [0.         0.         0.        ]]
spacegroup =  205
cell =  [[5.9523, 0, 0], [0, 5.9523, 0], [0, 0, 5.9523]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 20:49:49       -8.901281        1.6386
BFGS:    1 20:49:49       -8.954046        1.6259
BFGS:    2 20:49:49      -12.288320       12.0163
BFGS:    3 20:49:49      -16.646907        7.7342
BFGS:    4 20:49:49      -18.634794        2.0954
BFGS:    5 20:49:49      -18.824688        0.3588
BFGS:    6 20:49:49      -18.831427        0.0792
BFGS:    7 20:49:49      -18.831713        0.0695
BFGS:    8 20:49:49      -18.832817        0.0946
BFGS:    9 20:49:49      -18.835183        0.1933
BFGS:   10 20:49:49      -18.841156        0.3371
BFGS:   11 20:49:50      -18.847686        0.4039
BFGS:   12 20:49:50      -18.854739        0.4253
BFGS:   13 20:49:50      -18.861991        0.4177
BFGS:   14 20:49:50      -18.869066        0.3899
BFGS:   15 20:49:50      -18.875627        0.3484
BFGS:   16 20:49:50      -18.881421        0.2978
BFGS:   17 20:49:50      -18.886289        0.2413
BFGS:   18 20:49:50      -18.890153        0.1816
BFGS:   19 20:49:50      -18.892992        0.1206
BFGS:   20 20:49:50      -18.894832        0.0606
BFGS:   21 20:49:50      -18.895741        0.0044
BFGS:   22 20:49:50      -18.895902        0.0219
BFGS:   23 20:49:50      -18.895919        0.0167
BFGS:   24 20:49:50      -18.895935        0.0008
BFGS:   25 20:49:50      -18.895935        0.0000
BFGS:   26 20:49:50      -18.895935        0.0000
BFGS:   27 20:49:50      -18.895935        0.0000
BFGS:   28 20:49:50      -18.895935        0.0000
Minimization converged after 28 steps.
Maximum force component: 1.2839079289647167e-09 eV/Angstrom
Maximum stress component: 3.281222120092762e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O']
basis =  [[1.28110155e-01 1.28110155e-01 1.28110155e-01]
 [3.71889845e-01 8.71889845e-01 6.28110155e-01]
 [8.71889845e-01 6.28110155e-01 3.71889845e-01]
 [6.28110155e-01 3.71889845e-01 8.71889845e-01]
 [8.71889845e-01 8.71889845e-01 8.71889845e-01]
 [6.28110155e-01 1.28110155e-01 3.71889845e-01]
 [1.28110155e-01 3.71889845e-01 6.28110155e-01]
 [3.71889845e-01 6.28110155e-01 1.28110155e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 1.32289061e-53 5.00000000e-01]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[6.313741799031381, 8.019710951259302e-37, 0.0], [-6.0460474830467e-37, 6.313741799031381, 0.0], [0.0, 0.0, 6.313741799031381]])
forces =  [[-1.28390793e-09 -1.28390793e-09 -1.28390793e-09]
 [ 1.28390793e-09  1.28390793e-09 -1.28390793e-09]
 [ 1.28390793e-09 -1.28390793e-09  1.28390793e-09]
 [-1.28390793e-09  1.28390793e-09  1.28390793e-09]
 [ 1.28390793e-09  1.28390793e-09  1.28390793e-09]
 [-1.28390793e-09 -1.28390793e-09  1.28390793e-09]
 [-1.28390793e-09  1.28390793e-09 -1.28390793e-09]
 [ 1.28390793e-09 -1.28390793e-09 -1.28390793e-09]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [3.28122212e-11 3.28122212e-11 3.28122212e-11 0.00000000e+00
 0.00000000e+00 1.35757421e-64]
energy per atom =  -1.4871010991315459
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0