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 2 ! 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 N 1.550700 3.000000 14.000000 2.393300 0.121100 0.992800 1.277400 5.000000 9.105000 12.069800 4.000000 30.279000 100.000000 6.111200 6.664500 2.000000 1.118700 0.100000 119.983700 0.738200 6.710800 2.726800 0.974500 0.000000 -2.000000 4.000000 1.018300 4.000000 2.879300 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 3 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr 1 1 175.51650 30.11460 164.33930 0.12130 -0.32500 1.00000 20.73030 0.95990 8.46620 -0.31590 25.30940 1.00000 -0.41020 6.61110 1.00000 0.00000 1 2 82.98220 142.42180 32.38750 0.40550 -0.29740 1.00000 36.14680 0.21590 13.97700 -0.11500 11.49820 1.00000 -0.13240 8.01760 1.00000 0.00000 2 2 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 1 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 1 2 0.08870 1.67430 12.70940 1.75710 1.36930 -1.00000 6 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2;val(bo) 1 1 1 73.31890 24.96850 2.25610 0.00000 2.99830 0.00000 1.25000 1 1 2 66.56480 14.05620 0.88090 0.00000 5.00000 0.00000 2.21030 1 2 1 74.12940 20.64940 2.12440 0.00000 0.76890 0.00000 1.04000 1 2 2 60.61990 17.75590 1.05760 0.00000 2.14590 0.00000 1.04000 2 1 2 24.11370 1.74570 0.21980 0.00000 4.11250 0.00000 1.04000 2 2 2 77.47460 39.12760 0.86070 0.00000 0.00240 0.00000 1.28990 8 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n.u 1 1 1 1 0.72650 44.31550 1.00000 -4.40460 -2.00000 0.00000 0.00000 1 1 1 2 0.72650 44.31550 1.00000 -4.40460 -2.00000 0.00000 0.00000 1 1 2 1 0.00000 0.00000 0.00000 -2.44260 0.00000 0.00000 0.00000 1 1 2 2 0.00000 0.00000 0.00000 -2.44260 0.00000 0.00000 0.00000 2 1 1 1 0.72650 44.31550 1.00000 -4.40460 -2.00000 0.00000 0.00000 2 1 1 2 0.72650 44.31550 1.00000 -4.40460 -2.00000 0.00000 0.00000 2 1 2 1 0.00000 0.00000 0.00000 -2.44260 0.00000 0.00000 0.00000 2 1 2 2 0.00000 0.00000 0.00000 -2.44260 0.00000 0.00000 0.00000 0 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1