element(s):
['C']
AFLOW prototype label:
A_cI16_206_c
Parameter names:
['a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.4773', '0.15607601']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.15607601 0.15607601 0.15607601]]
spacegroup =  206
cell =  [[4.4773, 0, 0], [0, 4.4773, 0], [0, 0, 4.4773]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:36:00     -126.616481        13.755071
BFGS:    1 15:36:00     -128.543134         3.267964
BFGS:    2 15:36:00     -129.083621         2.779337
BFGS:    3 15:36:00     -129.696234         2.130198
BFGS:    4 15:36:00     -129.633263         3.360051
BFGS:    5 15:36:01     -129.791373         1.146819
BFGS:    6 15:36:01     -129.785548         2.070019
BFGS:    7 15:36:01     -129.805919         0.101302
BFGS:    8 15:36:01     -129.806334         0.023140
BFGS:    9 15:36:01     -129.806374         0.003646
BFGS:   10 15:36:01     -129.806374         0.000387
BFGS:   11 15:36:01     -129.806374         0.000001
BFGS:   12 15:36:01     -129.806374         0.000000
Minimization converged after 12 steps.
Maximum force component: 1.7582354661801062e-09 eV/Angstrom
Maximum stress component: 4.777775482312923e-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 =  [[0.15120396 0.15120396 0.15120396]
 [0.34879604 0.84879604 0.65120396]
 [0.84879604 0.65120396 0.34879604]
 [0.65120396 0.34879604 0.84879604]
 [0.65120396 0.65120396 0.65120396]
 [0.84879604 0.34879604 0.15120396]
 [0.34879604 0.15120396 0.84879604]
 [0.15120396 0.84879604 0.34879604]
 [0.84879604 0.84879604 0.84879604]
 [0.65120396 0.15120396 0.34879604]
 [0.15120396 0.34879604 0.65120396]
 [0.34879604 0.65120396 0.15120396]
 [0.34879604 0.34879604 0.34879604]
 [0.15120396 0.65120396 0.84879604]
 [0.65120396 0.84879604 0.15120396]
 [0.84879604 0.15120396 0.65120396]]
cellpar =  Cell([[4.459511327876734, -3.5567319734583324e-36, 0.0], [-2.064600535987734e-36, 4.459511327876734, 0.0], [0.0, 0.0, 4.459511327876734]])
forces =  [[ 1.75823547e-09  1.75823547e-09  1.75823547e-09]
 [-1.75823547e-09 -1.75823547e-09  1.75823547e-09]
 [-1.75823547e-09  1.75823547e-09 -1.75823547e-09]
 [ 1.75823547e-09 -1.75823547e-09 -1.75823547e-09]
 [ 1.75823547e-09  1.75823547e-09  1.75823547e-09]
 [-1.75823547e-09 -1.75823547e-09  1.75823547e-09]
 [-1.75823547e-09  1.75823547e-09 -1.75823547e-09]
 [ 1.75823547e-09 -1.75823547e-09 -1.75823547e-09]
 [-1.75823547e-09 -1.75823547e-09 -1.75823547e-09]
 [ 1.75823547e-09  1.75823547e-09 -1.75823547e-09]
 [ 1.75823547e-09 -1.75823547e-09  1.75823547e-09]
 [-1.75823547e-09  1.75823547e-09  1.75823547e-09]
 [-1.75823547e-09 -1.75823547e-09 -1.75823547e-09]
 [ 1.75823547e-09  1.75823547e-09 -1.75823547e-09]
 [ 1.75823547e-09 -1.75823547e-09  1.75823547e-09]
 [-1.75823547e-09  1.75823547e-09  1.75823547e-09]]
stress =  [-4.77777548e-10 -4.77777548e-10 -4.77777548e-10  0.00000000e+00
  0.00000000e+00  9.91667087e-33]
energy per atom =  -8.010006954804467
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0