element(s):
['C']
AFLOW prototype label:
A_cF8_227_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.5727']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0 0 0]]
spacegroup =  227
cell =  [[3.5727, 0, 0], [0, 3.5727, 0], [0, 0, 3.5727]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:39:55      -67.623259         8.070400
BFGS:    1 15:39:55      -68.816616         7.838986
BFGS:    2 15:39:56      -70.000561         8.256695
BFGS:    3 15:39:56      -70.378668         4.697754
BFGS:    4 15:39:56      -70.599665         0.390348
BFGS:    5 15:39:56      -70.598786         0.749693
BFGS:    6 15:39:56      -70.599997         0.001940
BFGS:    7 15:39:56      -70.599997         0.000007
BFGS:    8 15:39:56      -70.599997         0.000000
Minimization converged after 8 steps.
Maximum force component: 7.161551806409898e-30 eV/Angstrom
Maximum stress component: 1.8540014629952187e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[3.46667390e-33 1.92592995e-34 9.39917450e-34]
 [1.28395330e-33 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 4.53460962e-33 5.00000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]]
cellpar =  Cell([[3.6313381783844267, 2.6316249968127063e-34, -4.4016715353121404e-34], [-1.2185967775180634e-33, 3.6313381783844267, 1.3751299808049969e-18], [-1.6869766430631907e-34, 1.3751299808049901e-18, 3.6313381783844267]])
forces =  [[-5.25180466e-30 -4.65500867e-30 -2.38718394e-31]
 [ 6.80347422e-30  3.34205751e-30  6.92283341e-30]
 [-2.14846554e-30  2.98397992e-30 -1.43231036e-30]
 [ 6.92283341e-30  3.40173711e-30  7.16155181e-30]
 [-9.54873574e-31 -4.77436787e-30 -7.16155181e-30]
 [-1.43231036e-30  9.54873574e-31  5.72924145e-30]
 [ 1.90974715e-30  1.90974715e-30 -3.81949430e-30]
 [ 4.77436787e-31  4.77436787e-31  4.77436787e-30]]
stress =  [-1.85400146e-11 -1.85400146e-11 -1.85400146e-11  1.73802157e-27
  2.49261842e-33 -1.21211968e-49]
energy per atom =  -8.722108152150438
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0