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ffield.nn.CHNO.v1
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!-ReaxFF-Parameter-From-Machine-Learning-Computational-Materials-Science-172-(2020)-109393
39 ! Number of general parameters
50.0000 ! boc1
9.4500 ! boc2
-6.3738 ! coa2
3.0000 ! trip4
6.5000 ! trip3
0.0000 ! kc2
3.9420 ! ovun6
9.0000 ! trip2
10.9045 ! ovun7
2.3330 ! ovun8
0.0000 ! trip1
0.0000 ! swa
10.0000 ! swb
0.0000 ! n.u.
3.7694 ! val6
9.9079 ! lp1
0.5000 ! val9
3.6000 ! val10
0.0000 ! n.u.
1.7345 ! pen2
0.0136 ! pen3
1.0078 ! pen4
0.0000 ! n.u.
6.6000 ! tor2
0.0000 ! tor3
0.0010 ! tor4
0.0000 ! n.u.
0.0000 ! cot2
1.0038 ! vdw1
0.0100 ! cutoff
0.0000 ! coa4
0.6738 ! ovun4
34.1160 ! ovun3
1.8000 ! val8
0.0074 ! acut
0.0074 ! hbtol
0.0000 ! n.u.
0.0000 ! n.u.
-0.2725 ! coa3
4 ! Nr of atoms; atomID;rosi; val; mass; rvdw; Devdw; gamma; ropi; vale;
alfa; gammaw; valang; ovun5; n.u.; chi; mu; hbond;
ropp; lp2; n.u.; boc4; boc3; boc5; n.u.; n.u.;
ovun2; val3; n.u.; valboc; val5; n.u.; n.u.; atomic;
C 1.4746 4.0000 12.0000 2.0100 0.0236 0.8712 1.2800 4.0000
11.7885 5.0737 2.0203 0.0000 0.0000 5.7254 6.9235 2.0000
1.2673 0.0000 0.0000 8.9368 0.4621 1.1592 0.0000 0.0000
-0.8028 1.9119 0.0000 2.0203 3.6000 0.0000 0.0000 156.7903
H 0.7072 1.0000 1.0080 1.6821 0.1490 0.8910 0.5657 1.0000
8.1917 4.2593 1.0000 0.0000 0.0000 3.8446 10.0839 1.0000
0.5136 0.0000 0.0000 3.8461 3.2540 1.0000 0.0000 0.0000
-1.4055 2.0445 0.0000 1.0000 2.2000 0.0000 0.0000 13.4343
N 1.3592 3.0000 14.0000 1.7935 0.0319 0.8922 1.2539 6.2000
10.9156 7.0758 2.8004 0.0000 0.0000 6.7424 6.2435 2.0000
1.0735 0.0000 0.0000 1.7889 3.0032 2.7652 0.0000 0.0000
-1.0540 2.6614 0.0000 2.8004 3.3200 0.0000 0.0000 267.5731
O 1.4510 2.0000 15.9990 2.0100 0.0274 0.8712 1.1837 4.0000
13.7595 7.3842 1.4878 0.0000 0.0000 8.5000 7.1412 2.0000
0.9477 0.0000 0.0000 9.2294 1.6620 0.1882 0.0000 0.0000
-3.5805 1.9600 0.0000 1.4878 0.3000 0.0000 0.0000 430.3198
10 ! Nr of bonds;Desi; Depi; Depp; be1; bo5; corr13; bo6; ovun1;
be2; bo3; bo4; n.u.; bo1; bo2; ovcorr; n.u.;
1 1 303.4296 120.0000 64.1116 0.0107 -0.0280 2.0000 8.2451 0.0000
0.2896 -0.0800 7.2977 0.0000 -0.0721 8.7963 0.0000 0.0000
1 2 399.1322 60.0000 60.0000 -0.4525 -0.0611 2.0000 7.4885 0.0000
0.9000 -0.0588 7.2913 0.0000 -0.0234 8.6213 0.0000 0.0000
1 3 416.4514 158.5881 70.9892 0.0060 -0.0280 2.0000 7.9870 0.0000
0.1000 -0.0212 8.3682 0.0000 -0.0597 8.7973 0.0000 0.0000
1 4 750.0000 114.1224 81.3938 -0.5005 -0.0670 2.0000 8.8226 0.0000
0.9000 -0.0788 8.7960 0.0000 -0.0800 8.7433 0.0000 0.0000
2 2 491.7253 60.0000 60.0000 -0.3591 -0.0664 2.0000 8.7600 0.0000
0.9000 -0.0800 9.0000 0.0000 -0.0780 5.0000 0.0000 0.0000
2 3 464.9140 60.0000 60.0000 -0.3923 -0.0670 2.0000 7.8873 0.0000
0.9000 -0.0488 8.7520 0.0000 -0.0522 8.7857 0.0000 0.0000
2 4 749.6600 0.0000 0.0000 -0.5428 -0.0670 2.0000 7.2038 0.0000
0.9000 -0.0800 8.7600 0.0000 -0.0514 8.4151 0.0000 0.0000
3 3 744.9184 77.2208 150.0000 0.1363 -0.0452 2.0000 7.4192 0.0000
0.1000 -0.0683 8.7283 0.0000 -0.0474 8.7646 0.0000 0.0000
4 3 547.5685 182.8827 40.0000 0.5261 -0.0670 2.0000 8.7600 0.0000
0.8345 -0.0719 8.8346 0.0000 -0.0800 7.2663 0.0000 0.0000
4 4 750.0000 158.1100 40.0000 0.1389 -0.0670 2.0000 6.3858 0.0000
0.8169 -0.0441 8.7706 0.0000 -0.0783 8.7627 0.0000 0.0000
6 ! off-diagonal terms;Devdw; rvdw; alfa; rosi; ropi; ropp;
1 2 0.3024 1.5148 9.1386 1.1500 1.1499 1.0337
1 3 0.1540 1.7674 9.1618 1.4100 1.2100 1.2100
1 4 0.0970 2.0100 12.2470 1.4514 1.1606 0.9287
2 3 0.1721 1.5000 9.6021 1.1100 1.0989 0.8791
2 4 0.1240 1.7644 8.8486 0.9835 0.8100 0.8100
4 3 0.2510 1.8272 10.1183 1.2740 1.2526 1.0947
25 ! Nr of angles;theta0; val1; val2; coa1; val7; pen1; val4;
1 1 1 71.0000 66.0000 1.9000 -0.0000 12.0000 0.0000 0.6800
1 1 2 71.0000 31.7729 1.5772 -0.0000 12.0000 0.0000 0.6800
1 1 3 71.0000 66.0000 1.9000 -0.0000 12.0000 0.0000 0.6800
1 1 4 71.0000 0.0000 0.7380 -0.0000 6.9022 0.0000 0.5883
1 3 1 72.0000 61.0778 0.4332 0.0000 8.5894 0.0000 0.1000
1 3 2 72.0000 19.9985 1.9000 0.0000 0.5000 0.0000 0.1000
1 3 3 72.0000 47.1000 0.9935 0.0000 7.2484 0.0000 0.2400
1 3 4 62.0000 66.0000 1.9000 -0.0000 0.5000 0.0000 0.6800
1 4 1 72.0000 3.1716 1.1986 0.0000 6.6703 0.0000 0.5000
1 4 2 72.0000 29.0000 0.6493 0.0000 9.8890 0.0000 0.5000
1 4 3 72.0000 0.0000 0.5000 -0.0000 6.5792 0.0000 0.5062
2 1 2 71.0000 34.5285 1.5573 0.0000 12.0000 0.0000 0.2400
2 1 3 71.0000 37.1574 1.9000 -0.0000 12.0000 0.0000 0.6800
2 1 4 71.0000 0.0000 0.5000 0.0000 10.0000 0.0000 0.6800
2 3 2 71.0000 65.3626 0.6983 -0.0000 0.5000 0.0000 0.6800
2 3 3 71.0000 0.0000 0.3000 0.0000 0.5000 0.0000 0.6800
2 3 4 62.0000 0.0000 0.5000 0.0000 0.5000 0.0000 0.5000
2 4 2 72.0000 66.0000 1.4325 0.0000 7.7699 0.0000 0.6800
2 4 3 72.0000 0.0000 1.4633 -0.0000 1.1928 0.0000 0.5000
2 4 4 72.0000 17.7446 1.7303 0.0000 10.0000 0.0000 0.6800
3 1 3 71.0000 20.4154 1.9000 -0.0000 12.0000 0.0000 0.1000
4 1 3 71.0000 0.0000 0.5000 0.0000 1.8023 0.0000 0.6800
4 1 4 0.0000 54.3393 1.9000 0.0000 9.9499 0.0000 0.5000
4 3 3 62.0000 5.1508 1.9000 -0.0000 0.5000 0.0000 0.6800
4 3 4 61.5000 66.0000 1.0708 -0.0000 0.6218 0.0000 0.1000
10 ! Nr of torsions;V1; V2; V3; tor1; cot1; n.u.; n.u.;
1 1 1 2 0.0000 0.0000 0.0000 -0.0991 -0.0000 0.0000 0.0000
1 1 3 2 3.5934 48.1000 0.2971 -3.5601 0.0000 0.0000 0.0000
1 1 3 3 3.6858 48.1000 -1.5317 -4.9091 0.0000 0.0000 0.0000
1 1 3 4 -7.3909 -25.8361 0.7248 -9.9900 0.0000 0.0000 0.0000
1 3 3 4 -6.5892 20.2255 0.3624 -2.0185 0.0000 0.0000 0.0000
2 1 1 2 -1.4640 5.6378 -0.3402 -0.0000 -0.0000 0.0000 0.0000
3 1 1 3 0.0000 9.8600 0.0000 -4.0703 0.0000 0.0000 0.0000
3 1 3 2 1.8116 -19.0836 -1.0429 -3.0060 0.0000 0.0000 0.0000
3 1 3 3 2.8045 -3.0052 4.0131 -1.4456 -0.0000 0.0000 0.0000
3 1 3 4 -5.3222 18.2686 7.2478 -0.0012 0.0000 0.0000 0.0000
7 ! Nr of Hbonds;rohb; Dehb; hb1; hb2;
1 2 4 1.7942 0.0000 3.0500 19.1628
3 2 1 1.8570 -3.5000 3.0600 19.1628
3 2 3 1.8609 0.0000 3.0500 19.1628
3 2 4 2.2800 -0.9809 3.0500 19.1628
4 2 1 1.9748 0.0000 3.0600 19.1600
4 2 3 2.2700 -1.9201 3.0582 19.1627
4 2 4 2.2800 -1.0777 3.0600 19.1600
4 !fnn_wi 9 3
C 2.2377321720123291 -1.2492527961730957 3.8660864830017090 -0.9602668285369873 9.6137237548828125 3.7343342304229736 1.0213180780410767 4.0872545242309570 -0.9026557803153992
-0.7646604180335999 7.4420647621154785 -4.8158812522888184 0.8023530244827271 -5.9239783287048340 0.6674106717109680 -3.0534398555755615 0.5106999874114990 0.4636447429656982
0.4393893778324127 -0.9871168136596680 3.0550422668457031 0.8913414478302002 0.8099082112312317 -3.7846038341522217 0.2335343211889267 -4.6409196853637695 -0.1662170290946960
H -3.7020351886749268 -7.2202663421630859 21.2353725433349609 6.1754708290100098 1.0913941860198975 6.0319685935974121 -0.9237313866615295 -4.0715413093566895 8.4135808944702148
1.7113850116729736 6.0361666679382324 -0.2041417658329010 0.8620061278343201 0.5206792354583740 -1.8112119436264038 -2.8610279560089111 -0.8872813582420349 2.7217848300933838
1.9931375980377197 -2.3049604892730713 0.8562867045402527 -2.5620989799499512 -0.3462778031826019 -1.1034265756607056 -0.1446286141872406 1.9240568876266479 0.4419205188751221
N 0.1924953758716583 -1.0089057683944702 3.2497358322143555 -1.8661308288574219 -0.0987768471240997 0.7802245020866394 0.9716786146163940 1.0435007810592651 -0.0045054540969431
1.6123890876770020 9.5533542633056641 -0.3940916061401367 0.0170821808278561 -4.0982851982116699 3.0735127925872803 -1.4351136684417725 -1.1034958362579346 2.2659285068511963
0.6066932678222656 -0.9886183738708496 -1.2871780395507812 1.5082596540451050 2.6252267360687256 -1.7599446773529053 -1.9747871160507202 0.4527609050273895 -1.9159665107727051
O -0.9523497223854065 0.7502725124359131 3.9125933647155762 7.2550349235534668 10.2806005477905273 0.3131445646286011 6.7135028839111328 9.0650014877319336 4.6475028991699219
3.0900115966796875 -0.9631121158599854 1.0882241725921631 0.0144828120246530 -3.1371901035308838 0.8886902332305908 -0.9162652492523193 -0.5062565207481384 0.7473097443580627
-2.5964422225952148 0.1969864964485168 -0.7424997091293335 0.1021916642785072 0.3099231123924255 -1.3328683376312256 -0.4827323853969574 -3.7491219043731689 0.8598151206970215
4 !fnn_bi 9
C -13.8936185836791992 8.4065933227539062 -11.0895700454711914 2.1723890304565430 -8.4160070419311523 -8.4983272552490234 -2.9761865139007568 1.1980464458465576 5.3049354553222656
H -6.4318032264709473 -1.2538670301437378 -3.0969023704528809 12.9878654479980469 1.2359427213668823 9.1043882369995117 9.8194656372070312 2.0194020271301270 -5.3935632705688477
N -5.4056634902954102 5.4389772415161133 -14.7557973861694336 1.9021584987640381 0.1305413395166397 0.5257542133331299 3.9115507602691650 -1.2105424404144287 5.3391036987304688
O 2.6469538211822510 1.9605690240859985 -0.2615214586257935 -0.2284955233335495 3.4513919353485107 1.2880762815475464 2.6575663089752197 3.3569760322570801 -3.2467637062072754
4 !fnn_wh 9 9
C 1.9226602315902710 0.4505064487457275 1.7217471599578857 -6.5348100662231445 -3.8512361049652100 -4.1434888839721680 1.2214645147323608 -3.8761875629425049 0.9280770421028137
-2.2394611835479736 0.9910953044891357 -3.5799403190612793 -0.3094238936901093 -1.3063913583755493 7.1728429794311523 7.1751093864440918 0.0067072082310915 -5.9237365722656250
2.7758443355560303 1.8255987167358398 -0.7488380074501038 2.5320937633514404 3.8505771160125732 -0.8238995671272278 -0.8410340547561646 1.1650905609130859 3.0088644027709961
-2.0580549240112305 -0.1549447923898697 2.6357178688049316 -3.6860868930816650 6.7250461578369141 -2.2528748512268066 0.5716486573219299 2.6365089416503906 0.4298462867736816
1.7492690086364746 -1.2937508821487427 1.3718783855438232 2.1282782554626465 -4.9286036491394043 -2.2906730175018311 -0.8564265370368958 -0.1646139919757843 2.6721222400665283
-6.6666364669799805 -5.3635234832763672 -3.0953226089477539 20.9655055999755859 -3.8669345378875732 -1.4588781595230103 5.6553816795349121 -0.2908474206924438 3.2953703403472900
0.4154407978057861 1.2313808202743530 5.7567143440246582 1.6284765005111694 -0.2613400220870972 6.2036585807800293 -3.2093217372894287 -3.9696657657623291 -3.1405453681945801
-4.0722141265869141 4.7023649215698242 -1.0221593379974365 -1.6458688974380493 2.7747430801391602 -2.6167225837707520 -2.9603145122528076 2.8225445747375488 2.4032917022705078
0.3419602215290070 -1.6348167657852173 1.9693661928176880 2.2889642715454102 -2.2988405227661133 -2.2910957336425781 -1.4487056732177734 -1.4103249311447144 -1.6349291801452637
H 0.6744207739830017 -2.7362704277038574 1.3050558567047119 2.8062176704406738 -0.8150689005851746 0.1342709213495255 -1.0009795427322388 -0.6454130411148071 -1.0672354698181152
0.1652936637401581 1.0325775146484375 -2.2424821853637695 -0.6482384800910950 4.7496938705444336 2.1149833202362061 -0.6700630784034729 3.4958524703979492 -0.4928264617919922
0.2659116983413696 1.2893776893615723 4.5126733779907227 -1.7244251966476440 -10.4487094879150391 1.3247448205947876 -0.2503302097320557 0.4185445308685303 -0.7420980930328369
-3.9118051528930664 -0.4009281992912292 1.1331532001495361 0.5497786998748779 4.2902755737304688 -3.0405037403106689 -1.4245378971099854 -2.4111442565917969 -4.9055495262145996
0.5282647609710693 -1.5975307226181030 -0.9404063224792480 -1.7067533731460571 4.6343951225280762 -0.4893988370895386 0.9859291315078735 0.6612609028816223 0.3456085026264191
0.3433677852153778 1.4295935630798340 4.6560983657836914 2.1882801055908203 2.5849928855895996 -0.6874843239784241 5.1956353187561035 2.2516403198242188 2.4584388732910156
-0.7846851348876953 -1.1488959789276123 -0.8994109034538269 -0.8306383490562439 -0.2875512242317200 -4.4091725349426270 -1.3028844594955444 -2.5157487392425537 2.6856312751770020
-4.3119564056396484 1.8005806207656860 -3.4497241973876953 -2.1102287769317627 0.4367758333683014 0.0956989824771881 3.8909115791320801 4.2244920730590820 3.2468338012695312
4.4494581222534180 -0.3292273283004761 3.6687057018280029 1.5308920145034790 1.5864183902740479 1.4499309062957764 2.4612424373626709 -2.0582351684570312 -0.7815268039703369
N 4.0199184417724609 -2.4485509395599365 -2.7566390037536621 4.0879864692687988 0.4193845093250275 1.1832499504089355 0.5651731491088867 0.5531353950500488 0.5751541256904602
-1.1834706068038940 -0.7385649085044861 3.1372139453887939 -2.0493054389953613 -2.6779775619506836 2.9702382087707520 -0.7421175837516785 2.0826237201690674 -0.4094430804252625
0.4647643566131592 -4.5406117439270020 2.8439204692840576 -5.7803926467895508 -0.3530754148960114 -12.7059450149536133 2.9437537193298340 3.3287708759307861 1.3649759292602539
-2.1377887725830078 -3.8497996330261230 -5.0631403923034668 3.0639929771423340 4.1424837112426758 -0.2372485548257828 -1.1725940704345703 2.4814078807830811 3.1867530345916748
0.7470200657844543 1.0509372949600220 1.9609521627426147 10.8043336868286133 2.1094887256622314 -2.7642471790313721 3.7726199626922607 -2.2622041702270508 -0.4443407654762268
-1.3297439813613892 0.4732943475246429 -0.1901213824748993 -0.5066635012626648 -0.8562898039817810 -0.0824629887938499 1.3360728025436401 -1.6643300056457520 -2.5680372714996338
1.3809919357299805 -0.3950078785419464 -6.2626371383666992 1.1361981630325317 3.0969285964965820 6.2492280006408691 -1.6435366868972778 1.0089352130889893 -1.6209186315536499
-2.3610124588012695 3.1022984981536865 1.0966402292251587 0.3540441095829010 -2.1474688053131104 1.1341090202331543 -1.3875555992126465 -0.1008885130286217 -1.1861133575439453
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10 !enn_bh 9
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10 !enn_wo 1 9
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10 !enn_bo 1
1 1 2.7918696403503418
1 2 2.0529153347015381
1 3 2.2522020339965820
1 4 1.4959163665771484
2 2 -2.2754440307617188
2 3 1.6260190010070801
2 4 1.7713015079498291
3 3 2.5760540962219238
4 3 2.2390439510345459
4 4 2.0529153347015381