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 15:25:46      -67.623259         8.070400
BFGS:    1 15:25:46      -68.816616         7.838986
BFGS:    2 15:25:46      -70.000561         8.256695
BFGS:    3 15:25:46      -70.378668         4.697754
BFGS:    4 15:25:46      -70.599665         0.390348
BFGS:    5 15:25:46      -70.598786         0.749693
BFGS:    6 15:25:46      -70.599997         0.001940
BFGS:    7 15:25:46      -70.599997         0.000007
BFGS:    8 15:25:46      -70.599997         0.000000
Minimization converged after 8 steps.
Maximum force component: 5.311484256420673e-30 eV/Angstrom
Maximum stress component: 1.8695026681373872e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.00000000e+00 1.99012761e-33 1.48844313e-33]
 [1.34815096e-33 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 3.11588672e-34]
 [5.00000000e-01 2.45956165e-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([[3.6313381783844263, 9.363115815176549e-34, -2.1745941099983574e-33], [2.2803531737893558e-33, 3.6313381783844263, 2.530071256267547e-19], [1.7184151950849172e-34, 2.5300712562675226e-19, 3.6313381783844263]])
forces =  [[-1.25327157e-30 -5.31148426e-30 -1.67102875e-30]
 [-3.10333912e-30 -1.07423277e-30 -1.25327157e-30]
 [-5.96795984e-31 -1.79038795e-30 -1.24742144e-49]
 [-1.31295116e-30  5.96795984e-32  4.17757189e-31]
 [ 4.77436787e-31  1.43231036e-30  4.29693108e-30]
 [ 1.19359197e-30  2.38718394e-30 -4.77436787e-31]
 [ 9.54873574e-31  4.77436787e-30  2.86462072e-30]
 [-4.77436787e-31 -1.43231036e-30 -2.38718394e-30]]
stress =  [-1.86950267e-11 -1.86950267e-11 -1.86950267e-11  1.20559181e-27
  1.24630921e-33  1.17780133e-49]
energy per atom =  -8.722108152150431
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0