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BNCH-old.ILP
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# Interlayer Potential (ILP) for bilayer graphene/graphene, graphene/hBN and hBN/hBN junctions
# The parameters below are fitted against the HSE + MBD DFT reference data from 3.1 A to 15 A.
# Cite J. Chem.Theory Comput. 2016, 12, 2896-905 and J. Phys. Chem. C 2017, 121, 22826-22835.
# beta alpha delta epsilon C d sR reff C6 S rcut
C C 3.22 9.200 1.20 0.010 0.800 15.0 0.704 3.586 522.915 43.363442016573508 2.0
B B 3.10 8.000 1.60 0.460 0.450 15.0 0.800 3.786 1037.322 43.363442016573508 2.0
N N 3.34 8.000 1.20 0.210 0.680 15.0 0.800 3.365 310.433 43.363442016573508 2.0
H H 2.70 9.000 20.0 0.310 0.130 15.0 0.784 2.798 37.870 43.363442016573508 1.2
C B 3.02 10.00 1.20 0.370 0.180 15.0 0.784 3.691 657.408 43.363442016573508 2.0
B C 3.02 10.00 1.20 0.370 0.180 15.0 0.784 3.691 657.408 43.363442016573508 2.0
C N 3.40 10.00 1.20 0.210 0.360 15.0 0.784 3.481 366.955 43.363442016573508 2.0
N C 3.40 10.00 1.20 0.210 0.360 15.0 0.784 3.481 366.955 43.363442016573508 2.0
B N 3.17 7.500 1.80 0.200 0.130 15.0 0.800 3.576 516.681 43.363442016573508 2.0
N B 3.17 7.500 1.80 0.200 0.130 15.0 0.800 3.576 516.681 43.363442016573508 2.0
C H 2.80 9.000 20.0 0.310 0.130 15.0 0.784 3.197 131.989 43.363442016573508 1.5
H C 2.80 9.000 20.0 0.310 0.130 15.0 0.784 3.197 131.989 43.363442016573508 2.2
B H 2.80 9.000 20.0 0.310 0.130 15.0 0.784 3.292 185.686 43.363442016573508 1.5
H B 2.80 9.000 20.0 0.310 0.130 15.0 0.784 3.292 185.686 43.363442016573508 2.2
N H 2.70 9.000 20.0 0.250 0.130 15.0 0.784 3.082 90.589 43.363442016573508 1.5
H N 2.70 9.000 20.0 0.250 0.130 15.0 0.784 3.082 90.589 43.363442016573508 2.2