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 15:42:17      -64.582370       13.7296
BFGS:    1 15:42:17      -66.654734       14.6320
BFGS:    2 15:42:17      -68.366570        3.6407
BFGS:    3 15:42:17      -68.334107        2.5658
BFGS:    4 15:42:17      -68.430871        1.3055
BFGS:    5 15:42:17      -68.354605        3.0998
BFGS:    6 15:42:18      -68.444261        0.1879
BFGS:    7 15:42:18      -68.444676        0.1828
BFGS:    8 15:42:18      -68.445047        0.1605
BFGS:    9 15:42:18      -68.446551        0.0769
BFGS:   10 15:42:18      -68.446793        0.1262
BFGS:   11 15:42:18      -68.446874        0.1393
BFGS:   12 15:42:18      -68.446906        0.1386
BFGS:   13 15:42:18      -68.446940        0.1362
BFGS:   14 15:42:18      -68.446953        0.1318
BFGS:   15 15:42:19      -68.447031        0.0964
BFGS:   16 15:42:19      -68.447104        0.0569
BFGS:   17 15:42:19      -68.447159        0.0246
BFGS:   18 15:42:19      -68.447170        0.0044
BFGS:   19 15:42:19      -68.447171        0.0012
BFGS:   20 15:42:19      -68.447171        0.0001
BFGS:   21 15:42:19      -68.447171        0.0000
BFGS:   22 15:42:20      -68.447171        0.0000
BFGS:   23 15:42:20      -68.447171        0.0000
Minimization converged after 23 steps.
Maximum force component: 3.4427250002270878e-09 eV/Angstrom
Maximum stress component: 1.5009622556369817e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.00000000e+00 0.00000000e+00 9.36200671e-02]
 [4.29461810e-35 3.56647358e-35 5.93620067e-01]
 [0.00000000e+00 0.00000000e+00 9.06379933e-01]
 [3.00349834e-34 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([[2.5595037451306886, 4.2830741600091423e-19, -9.963024084547181e-38], [-1.2797518725653443, 2.2165952643645874, -3.983590299382374e-37], [-6.378933976044019e-36, -3.954973308185063e-35, 8.381522007226001]])
forces =  [[ 2.10322129e-31 -7.28577228e-32  1.37459033e-09]
 [-1.68257703e-31 -6.48628215e-45  1.37459033e-09]
 [-2.52386555e-31  4.37146337e-31 -1.37459033e-09]
 [ 3.36515407e-31 -2.91430891e-31 -1.37459033e-09]
 [ 3.36515407e-31 -1.62450666e-44  3.44272500e-09]
 [ 2.52386555e-31  1.45715446e-31  3.44272500e-09]
 [-2.52386555e-31 -1.45715446e-31 -3.44272500e-09]
 [-1.68257703e-31 -2.91430891e-31 -3.44272500e-09]]
stress =  [-1.50096226e-10 -1.50096226e-10  1.24928290e-10  2.77060256e-44
  9.72487491e-45  2.93617061e-26]
energy per atom =  -8.447660303622026
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0