element(s):
['C']
AFLOW prototype label:
A_hP12_194_e2f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C']
representative atom coordinates =  [[0.         0.         0.18686753]
 [0.33333333 0.66666667 0.52076763]
 [0.33333333 0.66666667 0.6450971 ]]
spacegroup =  194
cell =  [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:47:36     -101.260713         8.227087
BFGS:    1 17:47:36     -102.645231         8.153955
BFGS:    2 17:47:36     -103.835904         8.660747
BFGS:    3 17:47:37     -104.926883         4.607303
BFGS:    4 17:47:37     -105.508812         6.036316
BFGS:    5 17:47:37     -105.539403         4.693680
BFGS:    6 17:47:38     -105.693569         6.453505
BFGS:    7 17:47:38     -105.651316         6.038357
BFGS:    8 17:47:38     -105.839634         4.719001
BFGS:    9 17:47:38     -105.793131         4.531261
BFGS:   10 17:47:38     -105.869081         2.476902
BFGS:   11 17:47:39     -105.877830         1.145807
BFGS:   12 17:47:39     -105.879596         1.197413
BFGS:   13 17:47:39     -105.880519         1.285648
BFGS:   14 17:47:40     -105.884504         1.502175
BFGS:   15 17:47:40     -105.887585         1.448629
BFGS:   16 17:47:40     -105.890000         1.144414
BFGS:   17 17:47:40     -105.890428         0.964531
BFGS:   18 17:47:41     -105.890511         0.903117
BFGS:   19 17:47:41     -105.890545         0.881121
BFGS:   20 17:47:41     -105.890558         0.883469
BFGS:   21 17:47:42     -105.890562         0.884297
BFGS:   22 17:47:42     -105.890572         0.886814
BFGS:   23 17:47:42     -105.890582         0.888202
BFGS:   24 17:47:43     -105.890622         0.891608
BFGS:   25 17:47:43     -105.890714         0.895507
BFGS:   26 17:47:43     -105.890968         0.900137
BFGS:   27 17:47:44     -105.891609         0.902073
BFGS:   28 17:47:44     -105.893248         1.030025
BFGS:   29 17:47:44     -105.897199         1.296694
BFGS:   30 17:47:44     -105.905650         1.489470
BFGS:   31 17:47:45     -105.917840         1.254003
BFGS:   32 17:47:45     -105.924189         0.676408
BFGS:   33 17:47:46     -105.926540         0.344358
BFGS:   34 17:47:46     -105.927897         0.035085
BFGS:   35 17:47:46     -105.927920         0.005863
BFGS:   36 17:47:47     -105.927922         0.000926
BFGS:   37 17:47:47     -105.927922         0.000077
BFGS:   38 17:47:47     -105.927922         0.000003
BFGS:   39 17:47:48     -105.927922         0.000000
BFGS:   40 17:47:48     -105.927922         0.000000
Minimization converged after 40 steps.
Maximum force component: 2.8252992225349074e-09 eV/Angstrom
Maximum stress component: 1.1083738824704143e-09 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[2.04026450e-33 3.30078339e-34 1.84486658e-01]
 [0.00000000e+00 0.00000000e+00 6.84486658e-01]
 [0.00000000e+00 6.88652547e-34 8.15513342e-01]
 [0.00000000e+00 0.00000000e+00 3.15513342e-01]
 [3.33333333e-01 6.66666667e-01 5.23538788e-01]
 [6.66666667e-01 3.33333333e-01 2.35387881e-02]
 [6.66666667e-01 3.33333333e-01 4.76461212e-01]
 [3.33333333e-01 6.66666667e-01 9.76461212e-01]
 [3.33333333e-01 6.66666667e-01 6.45271747e-01]
 [6.66666667e-01 3.33333333e-01 1.45271747e-01]
 [6.66666667e-01 3.33333333e-01 3.54728253e-01]
 [3.33333333e-01 6.66666667e-01 8.54728253e-01]]
cellpar =  Cell([[2.5528745345816777, -4.27720114251908e-18, -2.7606237636852114e-36], [-1.2764372672908388, 2.2108541996221094, -5.388513961237949e-36], [1.054291255078782e-36, -1.771088457617623e-35, 12.612670741608877]])
forces =  [[-9.33509373e-31  4.54181366e-31 -2.71685288e-09]
 [ 4.40532513e-31 -1.81672546e-31 -2.71685288e-09]
 [ 5.87376684e-31 -4.36014111e-31  2.71685288e-09]
 [-4.40532513e-31  1.81672546e-31  2.71685288e-09]
 [-1.00693146e-30  5.81352148e-31 -5.41591536e-10]
 [ 8.60087287e-31 -3.27010583e-31 -5.41591536e-10]
 [ 1.67821910e-31 -2.90676074e-31  5.41591536e-10]
 [-1.19704222e-30  9.10633639e-31  5.41591536e-10]
 [-9.43998242e-32  1.63505292e-31  2.82529922e-09]
 [ 2.51732865e-31 -3.96774553e-45  2.82529922e-09]
 [ 1.25866432e-31 -2.18007056e-31 -2.82529922e-09]
 [-4.19554774e-31  1.45338037e-31 -2.82529922e-09]]
stress =  [-1.02261350e-09 -1.02261350e-09 -1.10837388e-09  1.23768843e-32
  5.10414104e-33 -7.18209243e-25]
energy per atom =  -8.724435360691794
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0