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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
==== 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 11:13:33      -59.417754        4.4853
BFGS:    1 11:13:33      -60.389446        4.6117
BFGS:    2 11:13:33      -60.727974        1.5476
BFGS:    3 11:13:34      -60.768913        0.7763
BFGS:    4 11:13:34      -60.808056        0.5130
BFGS:    5 11:13:34      -60.919856        0.5039
BFGS:    6 11:13:34      -61.001743        0.3762
BFGS:    7 11:13:34      -61.051365        0.2690
BFGS:    8 11:13:34      -61.065376        0.2284
BFGS:    9 11:13:34      -61.067428        0.1816
BFGS:   10 11:13:35      -61.072027        0.1600
BFGS:   11 11:13:35      -61.074732        0.2589
BFGS:   12 11:13:35      -61.085043        0.2880
BFGS:   13 11:13:35      -61.090742        0.2267
BFGS:   14 11:13:35      -61.095560        0.1735
BFGS:   15 11:13:35      -61.096250        0.0352
BFGS:   16 11:13:35      -61.096294        0.0032
BFGS:   17 11:13:35      -61.096295        0.0014
BFGS:   18 11:13:36      -61.096295        0.0012
BFGS:   19 11:13:36      -61.096297        0.0001
BFGS:   20 11:13:36      -61.096297        0.0000
BFGS:   21 11:13:36      -61.096297        0.0000
BFGS:   22 11:13:36      -61.096297        0.0000
BFGS:   23 11:13:36      -61.096297        0.0000
Minimization converged after 23 steps.
Maximum force component: 3.6509524261004497e-10 eV/Angstrom
Maximum stress component: 7.162845684975085e-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([4.122944826392065, 4.122944826392065, 4.122944826392065])
forces =  [[-3.65095243e-10 -3.65095243e-10 -3.65095243e-10]
 [ 3.65095243e-10  3.65095243e-10 -3.65095243e-10]
 [ 3.65095243e-10 -3.65095243e-10  3.65095243e-10]
 [-3.65095243e-10  3.65095243e-10  3.65095243e-10]
 [-5.21067548e-11 -5.21067548e-11 -5.21067548e-11]
 [ 5.21067548e-11  5.21067548e-11 -5.21067548e-11]
 [ 5.21067548e-11 -5.21067548e-11  5.21067548e-11]
 [-5.21067548e-11  5.21067548e-11  5.21067548e-11]
 [-1.08724508e-10 -1.08724508e-10 -1.08724508e-10]
 [ 1.08724508e-10  1.08724508e-10 -1.08724508e-10]
 [ 1.08724508e-10 -1.08724508e-10  1.08724508e-10]
 [-1.08724508e-10  1.08724508e-10  1.08724508e-10]]
stress =  [-7.16284568e-11 -7.16284568e-11 -7.16284568e-11  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -5.022203293465493
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0