element(s):
['C']
AFLOW prototype label:
A_cP1_221_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['1.774']
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 =  221
cell =  [[1.774, 0, 0], [0, 1.774, 0], [0, 0, 1.774]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:41:47       -5.476266         6.082386
BFGS:    1 10:41:47       -4.726316        11.467796
BFGS:    2 10:41:47       -5.707014         8.357175
BFGS:    3 10:41:47       -4.738721         8.266844
BFGS:    4 10:41:47       -5.310942         9.193851
BFGS:    5 10:41:47       -4.986765        10.761439
BFGS:    6 10:41:47       -5.735185         0.925600
BFGS:    7 10:41:47       -5.706113         8.418780
BFGS:    8 10:41:47       -5.735403         0.251458
BFGS:    9 10:41:47       -5.735417         0.084547
BFGS:   10 10:41:47       -5.735419         0.000382
BFGS:   11 10:41:47       -5.735419         0.000000
Minimization converged after 11 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.8284990114346057e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C']
basis =  [[0. 0. 0.]]
cellpar =  Cell([[1.7466873138175127, 1.3323999646659145e-32, 5.06299500613527e-33], [1.0112615704579887e-32, 1.746687313817513, 3.44488422187194e-17], [-3.246955664647406e-33, 3.4448842218719426e-17, 1.7466873138175127]])
forces =  [[0. 0. 0.]]
stress =  [ 1.82849901e-11  1.82849901e-11  1.82849901e-11 -1.06961146e-27
 -1.34669384e-33  4.69253821e-50]
energy per atom =  -5.632527797541975
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0