element(s):
['C', 'H', 'N']
AFLOW prototype label:
ABC_cP12_198_a_a_a
Parameter names:
['a', 'x1', 'x2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0306', '0.57630872', '0.41971079', '0.1125953']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'H', 'N']
representative atom coordinates =  [[0.57630872 0.57630872 0.57630872]
 [0.41971079 0.41971079 0.41971079]
 [0.1125953  0.1125953  0.1125953 ]]
spacegroup =  198
cell =  [[4.0306, 0, 0], [0, 4.0306, 0], [0, 0, 4.0306]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 20:02:41      -59.417754         4.485338
BFGS:    1 20:02:41      -60.389446         4.611651
BFGS:    2 20:02:41      -60.727974         1.547579
BFGS:    3 20:02:42      -60.768913         0.776312
BFGS:    4 20:02:42      -60.808056         0.512973
BFGS:    5 20:02:42      -60.919856         0.503947
BFGS:    6 20:02:43      -61.001743         0.376234
BFGS:    7 20:02:43      -61.051365         0.269032
BFGS:    8 20:02:43      -61.065376         0.228360
BFGS:    9 20:02:43      -61.067428         0.181576
BFGS:   10 20:02:43      -61.072027         0.159986
BFGS:   11 20:02:44      -61.074732         0.258903
BFGS:   12 20:02:44      -61.085043         0.288013
BFGS:   13 20:02:45      -61.090742         0.226712
BFGS:   14 20:02:45      -61.095560         0.173477
BFGS:   15 20:02:45      -61.096250         0.035159
BFGS:   16 20:02:46      -61.096294         0.003194
BFGS:   17 20:02:46      -61.096295         0.001424
BFGS:   18 20:02:46      -61.096295         0.001218
BFGS:   19 20:02:47      -61.096297         0.000092
BFGS:   20 20:02:47      -61.096297         0.000018
BFGS:   21 20:02:47      -61.096297         0.000000
BFGS:   22 20:02:48      -61.096297         0.000000
BFGS:   23 20:02:48      -61.096297         0.000000
Minimization converged after 23 steps.
Maximum force component: 3.6506388172140245e-10 eV/Angstrom
Maximum stress component: 7.162436382136894e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N']
basis =  [[0.57884581 0.57884581 0.57884581]
 [0.92115419 0.42115419 0.07884581]
 [0.42115419 0.07884581 0.92115419]
 [0.07884581 0.92115419 0.42115419]
 [0.42529578 0.42529578 0.42529578]
 [0.07470422 0.57470422 0.92529578]
 [0.57470422 0.92529578 0.07470422]
 [0.92529578 0.07470422 0.57470422]
 [0.13450027 0.13450027 0.13450027]
 [0.36549973 0.86549973 0.63450027]
 [0.86549973 0.63450027 0.36549973]
 [0.63450027 0.36549973 0.86549973]]
cellpar =  Cell([4.1229448263920645, 4.1229448263920645, 4.1229448263920645])
forces =  [[-3.65063882e-10 -3.65063882e-10 -3.65063882e-10]
 [ 3.65063882e-10  3.65063882e-10 -3.65063882e-10]
 [ 3.65063882e-10 -3.65063882e-10  3.65063882e-10]
 [-3.65063882e-10  3.65063882e-10  3.65063882e-10]
 [-5.21155224e-11 -5.21155224e-11 -5.21155224e-11]
 [ 5.21155224e-11  5.21155224e-11 -5.21155224e-11]
 [ 5.21155224e-11 -5.21155224e-11  5.21155224e-11]
 [-5.21155224e-11  5.21155224e-11  5.21155224e-11]
 [-1.08719309e-10 -1.08719309e-10 -1.08719309e-10]
 [ 1.08719309e-10  1.08719309e-10 -1.08719309e-10]
 [ 1.08719309e-10 -1.08719309e-10  1.08719309e-10]
 [-1.08719309e-10  1.08719309e-10  1.08719309e-10]]
stress =  [-7.16243638e-11 -7.16243638e-11 -7.16243638e-11  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -5.022203293465539
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0