66 lines
1.8 KiB
Plaintext
66 lines
1.8 KiB
Plaintext
# DATE: 2013-11-04 UNITS: metal CONTRIBUTOR: J Stewart, K Dang, D Spearot (UArk) CITATION: Stewart J A and Spearot D E, Modelling Simul. Mater. Sci. Eng. 21.
|
|
# MoS-S REBO Brenner/Sinnot Potential as published in
|
|
# Liang T, Phillpot S R and Sinnott S B (2009) Phys. Rev. B79 245110, Erratum: Phys. Rev. B85 199903(E).
|
|
|
|
3.50 rcmin_MM
|
|
2.75 rcmin_MS
|
|
2.30 rcmin_SS
|
|
3.80 rcmax_MM
|
|
3.05 rcmax_MS
|
|
3.00 rcmax_SS
|
|
3.419129390005910 Q_MM
|
|
1.505537839153790 Q_MS
|
|
0.254959104053671 Q_SS
|
|
1.07500712999340 alpha_MM
|
|
1.19267902218820 alpha_MS
|
|
1.10775022439715 alpha_SS
|
|
179.008013654688 A_MM
|
|
575.509677721866 A_MS
|
|
1228.43233679426 A_SS
|
|
706.247903589221 BIJc_MM1
|
|
1344.46820036159 BIJc_MS1
|
|
1498.64815404145 BIJc_SS1
|
|
1.16100322369589 Beta_MM1
|
|
1.26973752204290 Beta_MS1
|
|
1.12673623610320 Beta_SS1
|
|
0.1326842550663270 M_b0
|
|
-0.007642788338017 M_b1
|
|
0.0341395775059370 M_b2
|
|
0.2523050971380870 M_b3
|
|
0.1227287372225670 M_b4
|
|
-0.361387798398897 M_b5
|
|
-0.282577591351457 M_b6
|
|
0.120194301035280 M_bg0
|
|
0.045238287358190 M_bg1
|
|
0.067922807244030 M_bg2
|
|
-0.03672511378682 M_bg3
|
|
0.107516477513860 M_bg4
|
|
0.004964711984940 M_bg5
|
|
-0.12997598358652 M_bg6
|
|
0.006848761596750 S_b0
|
|
-0.02389964401024 S_b1
|
|
0.137457353311170 S_b2
|
|
0.033016467497740 S_b3
|
|
-0.31064291544850 S_b4
|
|
-0.08550273135791 S_b5
|
|
0.149252790306880 S_b6
|
|
-0.2850852 S_bg0
|
|
1.67102480 S_bg1
|
|
-3.5678516 S_bg2
|
|
3.45054990 S_bg3
|
|
-1.2186289 S_bg4
|
|
0.0 S_bg5
|
|
0.0 S_bg6
|
|
0.138040769883614 M_a0
|
|
0.803625443023934 M_a1
|
|
0.292412960851064 M_a2
|
|
0.640588078946224 M_a3
|
|
0.062978539843324 S_a0
|
|
2.478617619878250 S_a1
|
|
0.036666243238154 S_a2
|
|
2.386431372486710 S_a3
|
|
0.00058595 epsilon_MM
|
|
0.01386 epsilon_SS
|
|
4.200 sigma_MM
|
|
3.130 sigma_SS
|