element(s):
['C']
AFLOW prototype label:
A_hP8_194_ef
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5188', '3.2978799', '0.092975226', '0.65554043']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C']
representative atom coordinates =  [[0.         0.         0.09297523]
 [0.33333333 0.66666667 0.65554043]]
spacegroup =  194
cell =  [[2.5188, 0, 0], [-1.2594, 2.1813447870522, 0], [0, 0, 8.3067]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:42:17      -67.454079        8.3101
BFGS:    1 15:42:17      -69.143124        8.7210
BFGS:    2 15:42:17      -70.365026        2.2663
BFGS:    3 15:42:17      -70.040708        5.9322
BFGS:    4 15:42:17      -70.358813        3.7231
BFGS:    5 15:42:17      -70.111661        8.9565
BFGS:    6 15:42:17      -70.387588        1.1401
BFGS:    7 15:42:18      -70.389982        0.8499
BFGS:    8 15:42:18      -70.397183        0.8243
BFGS:    9 15:42:18      -70.402519        0.8511
BFGS:   10 15:42:18      -70.407414        0.4221
BFGS:   11 15:42:18      -70.407780        0.3284
BFGS:   12 15:42:18      -70.407868        0.3906
BFGS:   13 15:42:18      -70.407903        0.4478
BFGS:   14 15:42:18      -70.407907        0.4522
BFGS:   15 15:42:18      -70.407955        0.4948
BFGS:   16 15:42:19      -70.408024        0.5306
BFGS:   17 15:42:19      -70.408255        0.5998
BFGS:   18 15:42:19      -70.408785        0.6829
BFGS:   19 15:42:19      -70.410066        0.7640
BFGS:   20 15:42:19      -70.412512        0.7457
BFGS:   21 15:42:19      -70.415272        0.5723
BFGS:   22 15:42:19      -70.416770        0.3737
BFGS:   23 15:42:19      -70.417754        0.1344
BFGS:   24 15:42:19      -70.417953        0.0171
BFGS:   25 15:42:19      -70.417956        0.0019
BFGS:   26 15:42:20      -70.417956        0.0001
BFGS:   27 15:42:20      -70.417956        0.0000
BFGS:   28 15:42:20      -70.417956        0.0000
BFGS:   29 15:42:20      -70.417956        0.0000
Minimization converged after 29 steps.
Maximum force component: 9.510251470819916e-09 eV/Angstrom
Maximum stress component: 1.2034239776123245e-09 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[8.37078114e-34 0.00000000e+00 9.01444360e-02]
 [0.00000000e+00 2.42630977e-35 5.90144436e-01]
 [0.00000000e+00 1.17706711e-33 9.09855564e-01]
 [2.36437781e-33 1.25719927e-34 4.09855564e-01]
 [3.33333333e-01 6.66666667e-01 6.53161331e-01]
 [6.66666667e-01 3.33333333e-01 1.53161331e-01]
 [6.66666667e-01 3.33333333e-01 3.46838669e-01]
 [3.33333333e-01 6.66666667e-01 8.46838669e-01]]
cellpar =  Cell([[2.551417981118214, -7.3628607029740505e-19, -3.5086819757699564e-36], [-1.275708990559107, 2.209592787320779, -6.97469569955031e-36], [-2.352790762448366e-35, -9.211841094698487e-35, 8.354961375697988]])
forces =  [[-1.04828849e-31  1.81568892e-31  9.51025147e-09]
 [ 1.67726158e-31 -1.45255114e-31  9.51025147e-09]
 [ 2.67812510e-44  1.04856170e-43 -9.51025147e-09]
 [-4.19315395e-31  1.04856291e-43 -9.51025147e-09]
 [ 1.46760388e-31 -2.54196449e-31 -6.17523105e-09]
 [-3.04003662e-31 -4.90236009e-31 -6.17523105e-09]
 [ 5.87041554e-31  1.45255114e-31  6.17523105e-09]
 [-5.03178475e-31 -6.80854444e-44  6.17523105e-09]]
stress =  [ 1.20342398e-09  1.20342398e-09  2.47010187e-10  2.51003307e-43
  8.57443079e-44 -2.10867703e-25]
energy per atom =  -8.699353106826411
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0