Reactive MD-force field: Mo/Al/O/S Nano Letters 2017 - submitted 39 ! Number of general parameters 50.0000 !p(boc1) 9.5469 !p(boc2) 26.5405 !p(coa2) 1.5105 !p(trip4) 6.6630 !p(trip3) 70.0000 !kc2 1.0588 !p(ovun6) 4.6000 !p(trip2) 12.1176 !p(ovun7) 13.3056 !p(ovun8) -10.1292 !p(trip1) 0.0000 !Lower Taper-radius (swa) 10.0000 !Upper Taper-radius (swb) 0.0000 !not used 33.8667 !p(val7) 6.0891 !p(lp1) 1.0563 !p(val9) 2.0384 !p(val10) 6.1431 !not used 6.9290 !p(pen2) 0.3989 !p(pen3) 3.9954 !p(pen4) 0.0000 !not used 5.7796 !p(tor2) 10.0000 !p(tor3) 1.9487 !p(tor4) 0.0000 !not used 2.1645 !p(cot2) 1.5591 !p(vdW1) 0.1000 !Cutoff for bond order*100 (cutoff) 2.1365 !p(coa4) 0.6991 !p(ovun4) 50.0000 !p(ovun3) 1.8512 !p(val8) 0.0000 !not used 0.0000 !not used 0.0000 !not used 0.0000 !not used 2.6962 !p(coa3) 4 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma alfa;gamma(w);Val(angle);p(ovun5);n.u.;chiEEM;etaEEM;n.u. ro(pipi);p(lp2);Heat increment;p(boc4);p(boc3);p(boc5),n.u.;n.u. p(ovun2);p(val3);n.u.;Val(boc);p(val5);n.u.;n.u.;n.u. O 1.2477 2.0000 15.9990 1.9236 0.0904 1.0503 1.0863 6.0000 10.2127 7.7719 4.0000 36.9573 116.0768 8.5000 8.9989 2.0000 0.9088 1.0003 60.8726 20.4140 3.3754 0.2702 0.9745 0.0000 -3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 S 1.9186 2.0000 32.0600 1.6516 0.4937 0.7530 1.6593 6.0000 9.0227 4.9055 4.0000 30.0000 112.1416 6.5745 9.0000 2.0000 1.0000 3.4994 65.0000 12.0000 22.1978 15.3230 0.9745 0.0000 -15.7363 2.8802 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000 Mo 2.4695 5.6375 95.9400 1.8471 0.3413 1.0000 0.1000 6.0000 13.1958 44.8826 4.0000 0.0000 0.0000 0.6062 6.1484 0.0000 0.1000 0.0000 152.6300 3.4529 0.0722 3.1767 0.8563 0.0000 -17.9815 3.1072 1.0338 8.0000 3.4590 0.0000 0.0000 0.0000 Al 2.4443 3.0000 26.9820 2.0089 0.2161 0.5675 -1.6836 3.0000 11.8538 16.3962 3.0000 0.0076 16.5151 -0.2451 6.3319 0.0000 -1.0000 0.0000 67.5458 137.9671 0.2042 0.0000 0.8563 0.0000 -14.9162 3.0000 1.0338 3.0000 2.5791 0.0000 0.0000 0.0000 10 ! Nr of bonds; at1;at2;De(sigma);De(pi);De(pipi);p(be1);p(b p(be2);p(bo3);p(bo4);n.u.;p(bo1);p(bo2) 1 1 60.1463 176.6202 51.1430 -0.2802 -0.1244 1.0000 29.6439 0.9114 0.2441 -0.1239 7.6487 1.0000 -0.1302 6.2919 1.0000 0.0000 2 2 84.3765 31.1563 0.0000 -0.8610 -0.4781 1.0000 17.8574 0.3198 0.4942 -0.1773 8.4125 1.0000 -0.0889 6.8515 1.0000 0.0000 1 3 112.4395 12.0162 137.5564 0.9511 -0.2172 1.0000 19.1047 0.6785 1.6012 -0.2000 7.4961 1.0000 -0.2000 6.2889 1.0000 0.0000 2 3 69.6388 44.3825 137.6546 1.0000 -0.2304 1.0000 19.1688 0.5379 0.7397 -0.1703 7.8705 1.0000 -0.0954 7.6127 1.0000 0.0000 3 3 51.8235 0.0000 0.0000 0.8271 -0.3000 0.0000 16.0000 0.2670 0.2248 -0.3000 16.0000 1.0000 -0.1908 7.3978 0.0000 0.0000 1 2 111.3347 198.0664 40.0000 0.5318 -0.2406 1.0000 22.1005 0.0500 0.7057 -0.3519 8.5408 1.0000 -0.0904 6.0768 1.0000 0.0000 1 4 175.2517 0.0000 0.0000 -0.8707 -0.3000 0.0000 36.0000 0.0100 0.9278 -0.3500 25.0000 1.0000 -0.1183 4.6533 0.0000 0.0000 4 4 65.7742 0.0000 0.0000 -0.4111 -0.3000 0.0000 16.0000 0.2955 2.8637 -0.4197 14.3085 1.0000 -0.1993 4.8757 0.0000 0.0000 2 4 123.2631 0.0000 0.0000 -0.4814 -0.3000 0.0000 16.0000 0.1762 4.6653 -0.4197 14.3085 1.0000 -0.1984 5.8018 0.0000 0.0000 3 4 0.0000 0.0000 0.0000 -0.3241 -0.2000 0.0000 16.0000 0.1607 2.6232 -0.2000 15.0000 1.0000 -0.1790 4.4051 0.0000 0.0000 6 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);r 1 3 0.2706 2.0212 10.7950 1.7991 1.4412 1.6595 2 3 0.1876 1.7887 11.3571 2.2460 1.7140 -1.0000 1 2 0.2983 1.7991 10.4001 1.4827 1.4351 -1.0000 1 4 0.3745 1.8179 9.7359 1.4165 -1.0000 -1.0000 2 4 0.3159 1.7365 12.1526 2.2610 -1.0000 -1.0000 3 4 0.3188 2.0391 11.1208 0.0100 -1.0000 -1.0000 25 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1); 1 1 1 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 1 3 1 76.4245 45.6696 1.0051 0.4938 2.8449 0.0000 1.6001 3 1 3 29.3360 26.0981 0.2000 0.0000 1.4362 0.0000 1.1547 1 1 3 38.9982 12.6215 2.5192 0.0640 0.6585 0.0000 1.4170 1 3 3 13.3862 5.0917 0.8149 0.0000 1.8956 0.0000 2.3376 2 3 2 74.6691 46.4226 0.8628 0.0984 0.5529 0.0000 2.3810 3 2 3 8.9050 10.7083 12.0000 0.0000 0.1906 0.0000 2.8861 2 2 3 92.5042 14.2669 0.3912 0.0000 2.4490 0.0000 1.8076 2 3 3 53.3144 32.9234 5.8555 0.0000 3.0000 0.0000 3.0000 2 2 2 70.3671 5.7180 7.0000 0.0000 0.3683 0.0000 2.4869 1 2 1 73.1328 40.1854 1.2970 -1.0365 0.0101 0.0000 1.0010 1 1 2 70.2283 45.0000 6.1591 0.0000 2.7147 0.0000 1.0010 1 3 2 62.7425 27.6417 2.3628 0.0000 0.6429 0.0000 2.2692 2 1 3 85.0000 14.8811 3.0160 0.0000 1.2447 0.0000 1.0378 1 2 3 90.0000 30.0000 1.2500 0.0000 3.0000 0.0000 1.3000 1 2 2 70.0000 45.0000 3.0000 0.0000 2.0000 0.0000 1.1000 1 1 4 43.6280 11.0750 6.6200 0.0000 3.0000 0.0000 1.0100 4 1 4 64.5513 10.5987 1.0471 0.0000 3.0000 0.0000 1.6045 1 4 1 84.7469 7.3926 2.9453 0.0000 0.1000 0.0000 1.2535 1 4 4 27.4957 14.3276 0.2771 0.0000 2.3158 0.0000 2.2134 2 4 2 92.5166 8.8772 2.9319 0.0000 0.2516 0.0000 1.0620 4 2 4 73.8915 23.2173 2.0851 0.0000 0.0100 0.0000 2.6540 2 4 4 69.3869 3.0494 3.0000 0.0000 0.6079 0.0000 1.0000 2 2 4 30.9172 16.7973 1.5917 0.0000 0.9584 0.0000 2.1273 3 1 4 30.0000 5.0000 0.2000 0.0000 0.0050 0.0000 3.0000 7 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n 1 1 1 1 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 0 1 1 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 2 2 2 2 1.8235 -11.0688 -0.4137 -2.7875 0.0000 0.0000 0.0000 2 1 3 1 2.3709 10.0000 0.9625 -9.0000 -1.0000 0.0000 0.0000 0 1 2 0 0.5000 50.0000 0.5000 -10.0000 0.0000 0.0000 0.0000 1 2 2 2 0.2500 90.0000 0.5000 -6.0000 0.0000 0.0000 0.0000 1 2 2 1 0.2500 90.0000 0.5000 -6.0000 0.0000 0.0000 0.0000 0 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3