element(s):
['C']
AFLOW prototype label:
A_cF16_227_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8232']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.125 0.125 0.125]]
spacegroup =  227
cell =  [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:42:35      -69.735203        5.4079
BFGS:    1 16:42:35      -70.539090        5.3107
BFGS:    2 16:42:35      -71.328653        5.2188
BFGS:    3 16:42:35      -72.106720        5.1712
BFGS:    4 16:42:35      -72.890639        5.3329
BFGS:    5 16:42:35      -73.671954        4.3589
BFGS:    6 16:42:35      -73.690331        4.7961
BFGS:    7 16:42:35      -73.869017        0.6232
BFGS:    8 16:42:35      -73.871622        0.0512
BFGS:    9 16:42:36      -73.871639        0.0009
BFGS:   10 16:42:36      -73.871639        0.0000
BFGS:   11 16:42:36      -73.871639        0.0000
Minimization converged after 11 steps.
Maximum force component: 2.992344540685327e-19 eV/Angstrom
Maximum stress component: 6.777531075330075e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.125 0.125 0.125]
 [0.875 0.375 0.625]
 [0.375 0.625 0.875]
 [0.625 0.875 0.375]
 [0.375 0.875 0.625]
 [0.875 0.625 0.375]
 [0.625 0.375 0.875]
 [0.125 0.625 0.625]
 [0.875 0.875 0.125]
 [0.375 0.125 0.375]
 [0.375 0.375 0.125]
 [0.875 0.125 0.875]
 [0.625 0.125 0.625]
 [0.125 0.875 0.875]
 [0.125 0.375 0.375]
 [0.625 0.625 0.125]]
cellpar =  Cell([[4.906579015323039, -2.5628087674473225e-33, -3.130474087283789e-33], [-1.371632609313849e-33, 4.906579015323039, 3.6320500962437256e-19], [-3.137551151268423e-33, 3.6320500962437386e-19, 4.906579015323039]])
forces =  [[-4.69369196e-53  6.64965453e-20  4.43310302e-20]
 [ 1.44075848e-19  1.55158606e-19  1.10827576e-20]
 [ 9.36029316e-20  1.20202243e-19 -8.92777880e-20]
 [ 2.77068939e-20 -2.88151697e-19  2.65986181e-19]
 [-2.46591356e-19  2.86999046e-20  5.23305841e-20]
 [-6.05932723e-20 -6.09551666e-20 -1.61546208e-19]
 [ 4.43310302e-20  1.88406878e-19 -2.21655151e-19]
 [ 1.35541232e-20  2.21655151e-20  4.14673306e-20]
 [-1.99489636e-19 -4.43310302e-20  4.98724090e-20]
 [-6.64965453e-20  1.37555664e-19 -3.19961862e-20]
 [ 9.97448180e-20 -5.54137878e-20  3.32482727e-20]
 [ 1.00149328e-19 -8.66875384e-20  2.16113772e-19]
 [ 1.66241363e-20  2.21655151e-20  4.43310302e-20]
 [ 4.10205434e-20 -4.66694758e-20 -1.46846538e-19]
 [ 7.75793029e-20 -4.43310302e-20  2.99234454e-19]
 [ 1.10827576e-20  2.21655151e-20  6.64965453e-20]]
stress =  [-6.77753108e-10 -6.77753108e-10 -6.77753108e-10 -2.39578169e-25
 -4.29489712e-27 -1.15170938e-42]
energy per atom =  -4.514085976449739
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0