element(s):
['C']
AFLOW prototype label:
A_hP2_191_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.4677', '1.6162824']
Parameter values for parameter set 1:
['2.4647', '1.3417049']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.        ]]
spacegroup =  191
cell =  [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:43:54      -17.121979         8.334499
BFGS:    1 12:43:54      -17.543829         3.285461
BFGS:    2 12:43:55      -17.663103         0.673755
BFGS:    3 12:43:55      -17.644604         5.494350
BFGS:    4 12:43:55      -17.664006         0.190798
BFGS:    5 12:43:55      -17.664602         0.191146
BFGS:    6 12:43:56      -17.673520         1.134065
BFGS:    7 12:43:56      -17.681996         1.820716
BFGS:    8 12:43:56      -17.690211         2.288338
BFGS:    9 12:43:57      -17.697944         2.602587
BFGS:   10 12:43:57      -17.704818         2.776339
BFGS:   11 12:43:57      -17.710381         2.773996
BFGS:   12 12:43:58      -17.714237         2.433051
BFGS:   13 12:43:58      -17.716369         1.583916
BFGS:   14 12:43:59      -17.717883         0.264927
BFGS:   15 12:43:59      -17.718020         0.015363
BFGS:   16 12:43:59      -17.718022         0.001332
BFGS:   17 12:43:59      -17.718022         0.000007
BFGS:   18 12:44:00      -17.718022         0.000000
BFGS:   19 12:44:00      -17.718022         0.000000
Minimization converged after 19 steps.
Maximum force component: 3.263067096878149e-35 eV/Angstrom
Maximum stress component: 1.3139074224432899e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 1.75558857e-36]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.5114646456413157, 7.068987148845359e-18, -5.776021836307284e-37], [-1.2557323228206578, 2.1749921838318627, 1.441179504989086e-36], [-5.165387632764273e-37, 1.4649224162141952e-35, 3.2530201029712846]])
forces =  [[ 5.18134100e-72 -1.46944685e-70 -3.26306710e-35]
 [-4.14507280e-72  1.17555748e-70  2.61045368e-35]]
stress =  [-1.31390742e-11 -1.31390742e-11  2.43753179e-13 -4.08307443e-35
 -7.85788041e-36 -2.34621889e-27]
energy per atom =  -8.75611954155498
===============================================