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_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_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 14:32:01      -91.918523       13.0567
BFGS:    1 14:32:01      -93.350279        6.9304
BFGS:    2 14:32:01      -94.108927        2.6062
BFGS:    3 14:32:01      -94.237702        1.8337
BFGS:    4 14:32:02      -94.306234        1.5617
BFGS:    5 14:32:02      -94.345671        0.6345
BFGS:    6 14:32:02      -94.356145        0.3006
BFGS:    7 14:32:02      -94.357501        0.1595
BFGS:    8 14:32:02      -94.358112        0.0517
BFGS:    9 14:32:02      -94.358247        0.0466
BFGS:   10 14:32:02      -94.358403        0.0612
BFGS:   11 14:32:03      -94.358684        0.0766
BFGS:   12 14:32:03      -94.359065        0.0932
BFGS:   13 14:32:03      -94.359349        0.0613
BFGS:   14 14:32:03      -94.359432        0.0161
BFGS:   15 14:32:03      -94.359439        0.0012
BFGS:   16 14:32:03      -94.359439        0.0001
BFGS:   17 14:32:03      -94.359439        0.0000
BFGS:   18 14:32:03      -94.359439        0.0000
BFGS:   19 14:32:04      -94.359439        0.0000
BFGS:   20 14:32:04      -94.359439        0.0000
BFGS:   21 14:32:04      -94.359439        0.0000
Minimization converged after 21 steps.
Maximum force component: 4.580677003417072e-09 eV/Angstrom
Maximum stress component: 3.5817944158535325e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[5.41944042e-35 0.00000000e+00 1.87557082e-01]
 [1.22251488e-34 7.76454187e-35 6.87557082e-01]
 [4.80673973e-35 0.00000000e+00 8.12442918e-01]
 [0.00000000e+00 0.00000000e+00 3.12442918e-01]
 [3.33333333e-01 6.66666667e-01 5.20890835e-01]
 [6.66666667e-01 3.33333333e-01 2.08908350e-02]
 [6.66666667e-01 3.33333333e-01 4.79109165e-01]
 [3.33333333e-01 6.66666667e-01 9.79109165e-01]
 [3.33333333e-01 6.66666667e-01 6.45740165e-01]
 [6.66666667e-01 3.33333333e-01 1.45740165e-01]
 [6.66666667e-01 3.33333333e-01 3.54259835e-01]
 [3.33333333e-01 6.66666667e-01 8.54259835e-01]]
cellpar =  Cell([[2.5578137187787124, 2.3986726577660783e-18, 4.7218175086933505e-37], [-1.2789068593893562, 2.215131658610711, 2.2599861954690713e-36], [1.5228013244071842e-35, 6.43380219008275e-35, 12.555138931754653]])
forces =  [[ 3.99348184e-31 -1.09214423e-31  4.58067700e-09]
 [ 2.94256557e-31 -5.09667307e-31  4.58067700e-09]
 [ 2.94256557e-31  7.28096152e-32 -4.58067700e-09]
 [-5.55586127e-45 -2.34733920e-44 -4.58067700e-09]
 [-9.51079228e-31  4.82363701e-31 -3.77076005e-10]
 [ 1.68146604e-31  2.91238461e-31 -3.77076005e-10]
 [ 9.51079228e-31 -4.82363701e-31  3.77076005e-10]
 [-2.10183255e-31 -2.18428846e-31  3.77076005e-10]
 [ 1.17702623e-30 -8.73715383e-31 -6.34096574e-10]
 [-1.09295292e-30  1.01933461e-30 -6.34096574e-10]
 [-1.26109953e-30  1.01933461e-30  6.34096574e-10]
 [ 5.04439811e-31 -8.73715383e-31  6.34096574e-10]]
stress =  [ 6.40975143e-11  6.40975143e-11  3.58179442e-10  1.03413248e-33
 -2.55881428e-34  4.20384650e-27]
energy per atom =  -7.765610363689908
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0