iterations/neb0_image07_iter37.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.8490697287 0.307625401549 0.0628356975984} Si1 1 0.0 1
14 {} {0.849671035674 0.385212543683 0.444484267981} Si2 2 0.0 1
14 {} {0.0990131797223 0.307362527253 0.19264413123} Si3 3 0.0 1
14 {} {0.0990079988802 0.383476238838 0.317585936991} Si4 4 0.0 1
14 {} {0.857299588793 0.541620845542 0.437323509465} Si5 5 0.0 1
14 {} {0.104269449398 0.537920832413 0.307417890982} Si6 6 0.0 1
14 {} {0.848563921019 0.458818495059 0.0660702134485} Si7 7 0.0 1
14 {} {0.845423365033 0.229705002316 0.442085215348} Si8 8 0.0 1
14 {} {0.099751596472 0.458668829072 0.192682344596} Si9 9 0.0 1
14 {} {0.0952427839523 0.228963587393 0.313876109959} Si10 10 0.0 1
8 {} {0.363459409873 0.596304689947 0.514864448369} O1 11 0.0 1
14 {} {0.338266795048 0.661117841587 0.519480790448} Si11 12 0.0 1
8 {} {0.112086717458 0.589588372949 0.21010137917} O2 13 0.0 1
1 {} {0.0123543502462 0.593678812803 0.149928746217} H1 14 0.0 1
8 {} {0.334477139003 0.178046698561 0.540654350338} O3 15 0.0 1
1 {} {0.933432848218 0.175144446229 0.601263237504} H2 16 0.0 1
8 {} {0.0841491609104 0.177220083417 0.215984962637} O4 17 0.0 1
1 {} {0.183151246993 0.173745340048 0.155814384098} H3 18 0.0 1
14 {} {0.84950959354 0.307963479989 0.564935105496} Si12 19 0.0 1
14 {} {0.849442894336 0.384255515151 0.939163921345} Si13 20 0.0 1
14 {} {0.0993150822821 0.30892997526 0.694184896684} Si14 21 0.0 1
14 {} {0.100051382241 0.387349376142 0.813013122478} Si15 22 0.0 1
14 {} {0.850687622209 0.537135465677 0.94950658749} Si16 23 0.0 1
14 {} {0.100882314753 0.54196213907 0.824161452401} Si17 24 0.0 1
14 {} {0.850926905568 0.464143116895 0.561210884808} Si18 25 0.0 1
14 {} {0.845440163262 0.22896903298 0.942555842085} Si19 26 0.0 1
14 {} {0.100141577907 0.46615229309 0.691915361258} Si20 27 0.0 1
14 {} {0.095588106644 0.230021507109 0.814996866109} Si21 28 0.0 1
8 {} {0.364149916965 0.589043937623 0.0465395781376} O5 29 0.0 1
1 {} {0.263445632502 0.593779877405 0.10577959516} H4 30 0.0 1
8 {} {0.12883893364 0.603148316549 0.775948624373} O6 31 0.0 1
1 {} {0.0713255969121 0.62374022382 0.710697802845} H5 32 0.0 1
8 {} {0.334319670731 0.177390769948 0.0410315636981} O7 33 0.0 1
1 {} {0.933389566942 0.173882811205 0.101107435596} H6 34 0.0 1
8 {} {0.0844896687521 0.179350369345 0.714147836493} O8 35 0.0 1
1 {} {0.184004612793 0.175689076659 0.654299604512} H7 36 0.0 1
14 {} {0.349096936281 0.307626430737 0.0629002456883} Si22 37 0.0 1
14 {} {0.349518876032 0.385334210501 0.443787034989} Si23 38 0.0 1
14 {} {0.599128512887 0.307748216889 0.192618551815} Si24 39 0.0 1
14 {} {0.600120622943 0.383703822389 0.318130585532} Si25 40 0.0 1
14 {} {0.355312744088 0.541595203591 0.433551387011} Si26 41 0.0 1
14 {} {0.60652540745 0.539716630007 0.310250416512} Si27 42 0.0 1
14 {} {0.352273114689 0.458770701005 0.0678414509087} Si28 43 0.0 1
14 {} {0.345255759566 0.229487998031 0.441892641089} Si29 44 0.0 1
14 {} {0.601768719118 0.459852914771 0.196372881947} Si30 45 0.0 1
14 {} {0.595400218933 0.22933336613 0.313963183745} Si31 46 0.0 1
8 {} {0.862352535707 0.592413500736 0.533946142543} O9 47 0.0 1
1 {} {0.945753384133 0.621589769124 0.524652809714} H8 48 0.0 1
8 {} {0.614558882922 0.591066029006 0.212122844901} O10 49 0.0 1
1 {} {0.514122354346 0.594389540434 0.151901987699} H9 50 0.0 1
8 {} {0.834231551881 0.178336785653 0.541016613994} O11 51 0.0 1
1 {} {0.433568554765 0.174691460895 0.600906217433} H10 52 0.0 1
8 {} {0.584541918745 0.177645426126 0.215916378912} O12 53 0.0 1
1 {} {0.683499243987 0.174110896285 0.155722891372} H11 54 0.0 1
14 {} {0.348864068638 0.307874833812 0.564702903852} Si32 55 0.0 1
14 {} {0.350378509268 0.384440019799 0.93978060794} Si33 56 0.0 1
14 {} {0.599107789156 0.308355146413 0.693535430468} Si34 57 0.0 1
14 {} {0.599814901676 0.386395450982 0.812337320617} Si35 58 0.0 1
14 {} {0.349845661387 0.536776411573 0.951568569279} Si36 59 0.0 1
14 {} {0.598893227722 0.53995825275 0.823470603304} Si37 60 0.0 1
14 {} {0.350579234618 0.464731143435 0.561760273933} Si38 61 0.0 1
14 {} {0.345572823253 0.228953596753 0.942677351662} Si39 62 0.0 1
14 {} {0.600927202403 0.464605740137 0.691663171815} Si40 63 0.0 1
14 {} {0.595440885328 0.229672518079 0.814785714463} Si41 64 0.0 1
8 {} {0.861688078237 0.589763908455 0.0438830167974} O13 65 0.0 1
1 {} {0.76272513607 0.594148148996 0.104750292032} H12 66 0.0 1
8 {} {0.597271718143 0.595557854783 0.745106130972} O14 67 0.0 1
14 {} {0.598607019079 0.659738879173 0.74435073814} Si42 68 0.0 1
8 {} {0.834434035097 0.177408039624 0.0408974824804} O15 69 0.0 1
1 {} {0.433329695963 0.173971608521 0.101219930354} H13 70 0.0 1
8 {} {0.584345153444 0.178792462453 0.714506580471} O16 71 0.0 1
1 {} {0.683693424075 0.175397018876 0.6544221151} H14 72 0.0 1
7 {} {0.449711702344 0.686803666227 0.64437089538} N 73 0.0 1
1 {} {0.437752178575 0.751618106437 0.654228460446} H16 74 0.0 1
9 {} {0.793407045278 0.678938008326 0.719519240486} F4 75 0.0 1
9 {} {0.292623106034 0.677946013275 0.38072838887} F5 76 0.0 1
9 {} {0.548097311808 0.680254538554 0.878501498873} F3 77 0.0 1
9 {} {0.136044983262 0.667305492966 0.572364673502} F1 78 0.0 1
9 {} {0.434169072824 0.78943401165 0.661445154262} F2 79 0.0 1
9 {} {0.567049873977 0.691052651724 0.489886811593} F6 80 0.0 1
@end
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Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
@end