element(s):
['C']
AFLOW prototype label:
A_oC8_65_gh
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C']
representative atom coordinates =  [[0.5860263  0.         0.        ]
 [0.68934767 0.         0.5       ]]
spacegroup =  65
cell =  [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:54:32      -67.907493        10.707122
BFGS:    1 16:54:33      -68.097904         2.378251
BFGS:    2 16:54:33      -68.077249         5.985062
BFGS:    3 16:54:33      -68.338791         1.472171
BFGS:    4 16:54:34      -68.387771         1.109289
BFGS:    5 16:54:34      -68.426226         0.369711
BFGS:    6 16:54:34      -68.427814         0.042552
BFGS:    7 16:54:34      -68.427839         0.017875
BFGS:    8 16:54:35      -68.427852         0.016439
BFGS:    9 16:54:35      -68.427878         0.021548
BFGS:   10 16:54:35      -68.427915         0.023953
BFGS:   11 16:54:35      -68.427942         0.016116
BFGS:   12 16:54:36      -68.427951         0.005451
BFGS:   13 16:54:36      -68.427951         0.000571
BFGS:   14 16:54:36      -68.427951         0.000067
BFGS:   15 16:54:36      -68.427951         0.000046
BFGS:   16 16:54:37      -68.427951         0.000041
BFGS:   17 16:54:37      -68.427951         0.000049
BFGS:   18 16:54:37      -68.427951         0.000045
BFGS:   19 16:54:37      -68.427951         0.000022
BFGS:   20 16:54:37      -68.427951         0.000005
BFGS:   21 16:54:38      -68.427951         0.000001
BFGS:   22 16:54:38      -68.427951         0.000000
BFGS:   23 16:54:38      -68.427951         0.000000
Minimization converged after 23 steps.
Maximum force component: 1.963469453469654e-09 eV/Angstrom
Maximum stress component: 3.8008552155526915e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[5.87698874e-01 4.51461003e-36 0.00000000e+00]
 [4.12301126e-01 0.00000000e+00 1.31883607e-35]
 [8.76988738e-02 5.00000000e-01 0.00000000e+00]
 [9.12301126e-01 5.00000000e-01 9.02752111e-36]
 [6.90328310e-01 0.00000000e+00 5.00000000e-01]
 [3.09671690e-01 0.00000000e+00 5.00000000e-01]
 [1.90328310e-01 5.00000000e-01 5.00000000e-01]
 [8.09671690e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[7.944380242115485, -6.879894549274104e-36, 0.0], [-7.900825840645405e-36, 2.7154430427863443, 0.0], [0.0, 0.0, 2.562171248603]])
forces =  [[-1.96346945e-09 -1.88271110e-32  0.00000000e+00]
 [ 1.96346945e-09  1.67352098e-32  0.00000000e+00]
 [-1.96346945e-09 -4.18380245e-33  0.00000000e+00]
 [ 1.96346945e-09  6.27570368e-33  0.00000000e+00]
 [ 1.19250510e-09 -1.03271861e-45  0.00000000e+00]
 [-1.19250510e-09  1.03271861e-45  0.00000000e+00]
 [ 1.19250510e-09 -1.03271861e-45  0.00000000e+00]
 [-1.19250510e-09  1.03271861e-45  0.00000000e+00]]
stress =  [-3.80085522e-10 -1.19671764e-10 -1.13779142e-10  0.00000000e+00
  0.00000000e+00 -1.06534263e-45]
energy per atom =  -8.45060248188126
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0