element(s):
['C']
AFLOW prototype label:
A_hP8_194_ef
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5188', '3.2978799', '0.092975226', '0.65554043']
model name:
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C']
representative atom coordinates =  [[0.         0.         0.09297523]
 [0.33333333 0.66666667 0.65554043]]
spacegroup =  194
cell =  [[2.5188, 0, 0], [-1.2594, 2.1813447870522, 0], [0, 0, 8.3067]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:48:32      -64.582370        13.729580
BFGS:    1 15:48:33      -66.654734        14.632047
BFGS:    2 15:48:33      -68.366570         3.640689
BFGS:    3 15:48:33      -68.334107         2.565767
BFGS:    4 15:48:33      -68.430871         1.305479
BFGS:    5 15:48:33      -68.354605         3.099772
BFGS:    6 15:48:34      -68.444261         0.187949
BFGS:    7 15:48:34      -68.444676         0.182765
BFGS:    8 15:48:34      -68.445047         0.160490
BFGS:    9 15:48:34      -68.446551         0.076868
BFGS:   10 15:48:35      -68.446793         0.126188
BFGS:   11 15:48:35      -68.446874         0.139349
BFGS:   12 15:48:35      -68.446906         0.138629
BFGS:   13 15:48:35      -68.446940         0.136158
BFGS:   14 15:48:36      -68.446953         0.131817
BFGS:   15 15:48:36      -68.447031         0.096366
BFGS:   16 15:48:36      -68.447104         0.056911
BFGS:   17 15:48:36      -68.447159         0.024570
BFGS:   18 15:48:36      -68.447170         0.004385
BFGS:   19 15:48:37      -68.447171         0.001233
BFGS:   20 15:48:37      -68.447171         0.000130
BFGS:   21 15:48:37      -68.447171         0.000004
BFGS:   22 15:48:37      -68.447171         0.000000
BFGS:   23 15:48:38      -68.447171         0.000000
Minimization converged after 23 steps.
Maximum force component: 3.442592109424342e-09 eV/Angstrom
Maximum stress component: 1.5016352179902125e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[1.51466737e-34 0.00000000e+00 9.36200671e-02]
 [4.81249913e-35 1.05722982e-34 5.93620067e-01]
 [0.00000000e+00 0.00000000e+00 9.06379933e-01]
 [6.14196483e-35 0.00000000e+00 4.06379933e-01]
 [3.33333333e-01 6.66666667e-01 6.56404857e-01]
 [6.66666667e-01 3.33333333e-01 1.56404857e-01]
 [6.66666667e-01 3.33333333e-01 3.43595143e-01]
 [3.33333333e-01 6.66666667e-01 8.43595143e-01]]
cellpar =  Cell([[2.5595037451306877, 1.5251130430829493e-18, -1.5020387631595232e-36], [-1.2797518725653438, 2.216595264364586, -3.0152659326794755e-36], [-8.728254868160518e-36, 3.8058046554464414e-36, 8.381522007226001]])
forces =  [[-3.15483194e-31  2.55002030e-31  1.37444925e-09]
 [ 6.30966388e-31 -3.64288614e-31  1.37444925e-09]
 [-1.05161065e-31 -1.09286584e-31 -1.37444925e-09]
 [-3.99612046e-31  5.46432921e-31 -1.37444925e-09]
 [-4.20644259e-31  1.45715446e-31  3.44259211e-09]
 [ 1.57741597e-31 -2.73216460e-31  3.44259211e-09]
 [ 5.88901962e-31  1.45715446e-31 -3.44259211e-09]
 [-5.04773110e-31  2.91430891e-31 -3.44259211e-09]]
stress =  [-1.50163522e-10 -1.50163522e-10  1.24861646e-10 -7.07684840e-33
 -3.06436525e-33  9.97515259e-27]
energy per atom =  -8.447660303621985
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0