ReaxFF forcefield
39 ! Number of general parameters
50.000000
9.546900
1.672500
1.611500
10.582700
60.485000
1.058800
0.150900
12.117600
13.305600
-23.842400
0.000000
10.000000
2.879300
33.866700
6.089100
1.056300
2.038400
6.143100
6.929000
0.398900
3.995400
-2.483700
5.779600
10.000000
1.948700
-1.232700
2.164500
1.559100
0.100000
0.790300
0.699100
50.000000
1.851200
0.500000
20.000000
5.000000
2.000000
0.790300
3 ! Nr of atoms;r_s;valency;mass;r_vdw;epsilon;gamma;r_pi;valency_e;
alpha;gamma_w;valency_boc;p_ovun5;n.u.;chi;eta;p_hbond;
r_pi_pi;p_lp2;n.u.;b_o_131;b_o_132;b_o_133;n.u.;n.u.;
p_ovun2;p_val3;n.u.;valency_val;p_val5;rcore2;ecore2;acore2
H 0.893000 1.000000 1.008000 1.355000 0.093000 0.820300 -0.100000 1.000000
8.223000 33.289400 1.000000 0.000000 121.125000 3.724800 9.609300 1.000000
-0.100000 0.000000 55.187800 3.040800 2.419700 0.000300 1.069800 0.000000
-19.457100 4.273300 1.033800 1.000000 2.879300 0.000000 0.000000 0.000000
O 1.245000 2.000000 15.999000 2.389000 0.100000 1.089800 1.054800 6.000000
9.730000 13.844900 4.000000 37.500000 116.076800 8.500000 8.312200 2.000000
0.904900 0.405600 68.015200 3.502700 0.764000 0.002100 0.974500 0.000000
-3.550000 2.900000 1.049300 4.000000 2.922500 0.000000 0.000000 0.000000
Si 2.017500 4.000000 28.060000 2.047300 0.183500 0.892500 1.296200 4.000000
12.358800 1.252300 4.000000 21.711500 139.930900 4.698800 6.000000 0.000000
-1.000000 0.000000 128.203100 8.789500 23.929800 0.838100 0.856300 0.000000
-4.752500 2.160700 1.033800 4.000000 2.579100 0.000000 0.000000 0.000000
6 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
1 1 153.39340 0.00000 0.00000 -0.46000 0.00000 1.00000 6.00000 0.73000
6.25000 1.00000 0.00000 1.00000 -0.07900 6.05520 0.00000 0.00000
1 2 160.00000 0.00000 0.00000 -0.57250 0.00000 1.00000 6.00000 0.56260
1.11500 1.00000 0.00000 0.00000 -0.09200 4.27900 0.00000 0.00000
2 2 136.93800 191.73570 50.36760 1.00000 -0.10000 1.00000 27.59050 0.27930
0.51350 -0.24460 7.24870 1.00000 -0.18480 4.66780 1.00000 0.00000
1 3 250.00000 0.00000 0.00000 -0.71280 0.00000 1.00000 6.00000 0.11860
18.57900 1.00000 0.00000 1.00000 -0.07310 7.49830 0.00000 0.00000
2 3 272.87090 18.44620 0.00000 -0.61070 -0.30000 1.00000 36.00000 0.82700
10.23340 -0.54950 29.99540 1.00000 -0.12770 7.58630 1.00000 0.00000
3 3 89.54350 47.87750 30.00000 0.60580 -0.30000 1.00000 16.00000 0.01460
0.32870 -0.17770 4.65120 1.00000 -0.06060 7.89450 0.00000 0.00000
3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.02830 1.28850 10.91900 0.92150 -1.00000 -1.00000
1 3 0.16590 1.40000 11.70540 1.34370 -1.00000 -1.00000
2 3 0.13300 2.05450 10.83150 1.70430 1.37730 -1.00000
18 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2;val(bo)
1 1 1 0.00000 27.92130 5.86350 0.00000 0.00000 0.00000 1.04000
1 1 2 0.00000 8.57440 3.00000 0.00000 0.00000 0.00000 1.04210
1 1 3 0.00000 47.13000 6.00000 0.00000 1.63710 0.00000 1.04000
1 2 1 85.80000 9.84530 2.27200 0.00000 2.86350 0.00000 1.58000
1 2 2 75.69350 50.00000 2.00000 0.00000 1.00000 0.00000 1.16800
1 2 3 79.21260 4.89730 8.00000 0.00000 1.08590 0.00000 2.12090
1 3 1 75.79830 14.41320 2.86400 0.00000 4.00000 0.00000 1.04000
1 3 2 73.69980 40.00000 1.87820 0.00000 4.00000 0.00000 1.12900
1 3 3 77.26160 5.01900 7.89440 0.00000 4.00000 0.00000 1.04000
2 1 2 0.00000 15.00000 2.89000 0.00000 0.00000 0.00000 2.87740
2 1 3 0.00000 7.05500 3.92360 0.00000 1.63710 0.00000 1.04000
2 2 2 89.99340 17.94650 1.77980 0.00000 2.98810 0.00000 1.05380
2 2 3 82.73970 32.11980 1.88620 0.00000 0.10580 0.00000 1.54430
2 3 2 98.21840 38.94290 0.77270 0.00000 1.16580 0.00000 2.26410
2 3 3 99.89970 26.66100 2.12370 0.00000 0.01000 0.00000 1.43410
3 1 3 0.00000 27.42060 6.00000 0.00000 1.63710 0.00000 1.04000
3 2 3 39.28580 1.30680 5.64780 0.00000 3.89720 0.00000 3.00000
3 3 3 77.47460 39.12760 0.86070 0.00000 0.00240 0.00000 1.28990
29 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n.u
1 1 2 1 0.00000 0.10000 0.02000 -2.54150 0.00000 0.00000 0.00000
1 1 2 2 0.00000 0.10000 0.02000 -2.54150 0.00000 0.00000 0.00000
1 1 2 3 0.00000 0.10000 0.02000 -2.54150 0.00000 0.00000 0.00000
1 1 3 1 0.00000 0.00000 0.12000 -2.48470 0.00000 0.00000 0.00000
1 1 3 2 0.00000 0.00000 0.12000 -2.48470 0.00000 0.00000 0.00000
1 1 3 3 0.00000 0.00000 0.12000 -2.48470 0.00000 0.00000 0.00000
1 2 2 1 1.48480 -1.00000 -0.55060 -2.55140 -1.38600 0.00000 0.00000
1 2 2 2 -0.50000 -1.00000 -0.91050 -8.74990 -1.24070 0.00000 0.00000
1 2 2 3 0.55110 25.41500 1.13300 -5.19030 -1.00000 0.00000 0.00000
1 3 3 1 0.00000 0.00000 0.06400 -2.44260 0.00000 0.00000 0.00000
1 3 3 3 0.00000 0.00000 0.15870 -2.44260 0.00000 0.00000 0.00000
2 1 2 1 0.00000 0.10000 0.02000 -2.54150 0.00000 0.00000 0.00000
2 1 2 2 0.00000 0.10000 0.02000 -2.54150 0.00000 0.00000 0.00000
2 1 2 3 0.00000 0.10000 0.02000 -2.54150 0.00000 0.00000 0.00000
2 1 3 1 0.00000 0.00000 0.12000 -2.48470 0.00000 0.00000 0.00000
2 1 3 2 0.00000 0.00000 0.12000 -2.48470 0.00000 0.00000 0.00000
2 1 3 3 0.00000 0.00000 0.12000 -2.48470 0.00000 0.00000 0.00000
2 2 2 1 0.55110 25.41500 1.13300 -5.19030 -1.00000 0.00000 0.00000
2 2 2 2 -0.50000 -1.00000 1.00000 -2.55000 -1.03690 0.00000 0.00000
2 2 2 3 0.55110 25.41500 1.13300 -5.19030 -1.00000 0.00000 0.00000
3 1 2 1 0.00000 0.10000 0.02000 -2.54150 0.00000 0.00000 0.00000
3 1 2 2 0.00000 0.10000 0.02000 -2.54150 0.00000 0.00000 0.00000
3 1 2 3 0.00000 0.10000 0.02000 -2.54150 0.00000 0.00000 0.00000
3 1 3 1 0.00000 0.00000 0.12000 -2.48470 0.00000 0.00000 0.00000
3 1 3 2 0.00000 0.00000 0.12000 -2.48470 0.00000 0.00000 0.00000
3 1 3 3 0.00000 0.00000 0.12000 -2.48470 0.00000 0.00000 0.00000
3 2 2 1 0.55110 25.41500 1.13300 -5.19030 -1.00000 0.00000 0.00000
3 2 2 2 0.55110 25.41500 1.13300 -5.19030 -1.00000 0.00000 0.00000
3 2 2 3 0.55110 25.41500 1.13300 -5.19030 -1.00000 0.00000 0.00000
1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
2 1 2 2.12000 -3.58000 1.45000 19.50000