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1.8 KiB
Plaintext
22 lines
1.8 KiB
Plaintext
# Interlayer Potential for graphitic and boron nitride systems
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# Cite J. Chem.Theory Comput. 2016, 12, 2896-905 and J. Phys. Chem. C 2017, 121, 22826-22835.
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# beta alpha delta epsilon C d sR reff C6 S rcut
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C C 3.22 9.200 1.20 0.010 0.800 15.0 0.704 3.586 522.915 43.363442016573508 2.0
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B B 3.10 8.000 1.60 0.460 0.450 15.0 0.800 3.786 1037.322 43.363442016573508 2.0
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N N 3.34 8.000 1.20 0.210 0.680 15.0 0.800 3.365 310.433 43.363442016573508 2.0
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H H 2.70 9.000 20.0 0.310 0.130 15.0 0.784 2.798 37.870 43.363442016573508 1.2
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C B 3.02 10.00 1.20 0.370 0.180 15.0 0.784 3.691 657.408 43.363442016573508 2.0
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B C 3.02 10.00 1.20 0.370 0.180 15.0 0.784 3.691 657.408 43.363442016573508 2.0
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C N 3.40 10.00 1.20 0.210 0.360 15.0 0.784 3.481 366.955 43.363442016573508 2.0
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N C 3.40 10.00 1.20 0.210 0.360 15.0 0.784 3.481 366.955 43.363442016573508 2.0
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B N 3.17 7.500 1.80 0.200 0.130 15.0 0.800 3.576 516.681 43.363442016573508 2.0
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N B 3.17 7.500 1.80 0.200 0.130 15.0 0.800 3.576 516.681 43.363442016573508 2.0
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C H 2.80 9.000 20.0 0.310 0.130 15.0 0.784 3.197 131.989 43.363442016573508 1.5
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H C 2.80 9.000 20.0 0.310 0.130 15.0 0.784 3.197 131.989 43.363442016573508 2.2
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B H 2.80 9.000 20.0 0.310 0.130 15.0 0.784 3.292 185.686 43.363442016573508 1.5
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H B 2.80 9.000 20.0 0.310 0.130 15.0 0.784 3.292 185.686 43.363442016573508 2.2
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N H 2.70 9.000 20.0 0.250 0.130 15.0 0.784 3.082 90.589 43.363442016573508 1.5
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H N 2.70 9.000 20.0 0.250 0.130 15.0 0.784 3.082 90.589 43.363442016573508 2.2
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