iterations/neb0_image01_iter41.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847883512101 0.306666639356 0.0634611762614} Si1 1 0.0 1
14 {} {0.848070539662 0.38505576892 0.444807125248} Si2 2 0.0 1
14 {} {0.0977297734686 0.306698885037 0.193172953672} Si3 3 0.0 1
14 {} {0.0979859991768 0.382975598147 0.31807556192} Si4 4 0.0 1
14 {} {0.853402323921 0.540753423498 0.435057297647} Si5 5 0.0 1
14 {} {0.103186108493 0.537223178609 0.308851215472} Si6 6 0.0 1
14 {} {0.849600722876 0.458183853507 0.0646965402612} Si7 7 0.0 1
14 {} {0.844315917129 0.228862036222 0.441989377841} Si8 8 0.0 1
14 {} {0.0991567087702 0.458273825111 0.193164812998} Si9 9 0.0 1
14 {} {0.0943562493835 0.228206752008 0.314190389202} Si10 10 0.0 1
8 {} {0.363258967696 0.593045267584 0.517999612035} O1 11 0.0 1
14 {} {0.345029354262 0.657072070126 0.521285405814} Si11 12 0.0 1
8 {} {0.111365702695 0.58956552492 0.213042208515} O2 13 0.0 1
1 {} {0.0116738883461 0.593011973551 0.152742522495} H1 14 0.0 1
8 {} {0.333535912313 0.177652242174 0.541557111362} O3 15 0.0 1
1 {} {0.932737042716 0.174520320098 0.601905321461} H2 16 0.0 1
8 {} {0.083321153958 0.176553766082 0.2160124855} O4 17 0.0 1
1 {} {0.182306183367 0.173110493083 0.155831153153} H3 18 0.0 1
14 {} {0.847798406884 0.307323657846 0.564280393607} Si12 19 0.0 1
14 {} {0.849061415173 0.383066749546 0.939004289829} Si13 20 0.0 1
14 {} {0.0979460445476 0.307423488059 0.693056802749} Si14 21 0.0 1
14 {} {0.0989782814266 0.385354674565 0.812109777374} Si15 22 0.0 1
14 {} {0.849899097891 0.536993871233 0.948626036603} Si16 23 0.0 1
14 {} {0.0988174333731 0.54101720492 0.822020907441} Si17 24 0.0 1
14 {} {0.849764041513 0.463910425591 0.563310861578} Si18 25 0.0 1
14 {} {0.844267280255 0.228116433036 0.942731986726} Si19 26 0.0 1
14 {} {0.0986798570285 0.464164894614 0.693201567206} Si20 27 0.0 1
14 {} {0.0942962931617 0.228868184013 0.814956841622} Si21 28 0.0 1
8 {} {0.360963203724 0.588574773458 0.0461101312469} O5 29 0.0 1
1 {} {0.26147084759 0.593156677566 0.106037032677} H4 30 0.0 1
8 {} {0.114387386167 0.595715694337 0.742559136239} O6 31 0.0 1
1 {} {0.0132528055837 0.621676910411 0.740907756847} H5 32 0.0 1
8 {} {0.333270469721 0.176440748837 0.0410709129849} O7 33 0.0 1
1 {} {0.932412817618 0.173175223013 0.101323260528} H6 34 0.0 1
8 {} {0.0835108384078 0.17786184774 0.714953431108} O8 35 0.0 1
1 {} {0.182850971739 0.174541066591 0.65486107052} H7 36 0.0 1
14 {} {0.347707898246 0.306623330976 0.0635154301134} Si22 37 0.0 1
14 {} {0.348258122372 0.385011308875 0.444581051765} Si23 38 0.0 1
14 {} {0.597758658266 0.306571557636 0.192984180216} Si24 39 0.0 1
14 {} {0.598380093797 0.382826575647 0.317769563842} Si25 40 0.0 1
14 {} {0.355531708266 0.538865074398 0.432770636259} Si26 41 0.0 1
14 {} {0.605454885465 0.536896898228 0.307143042695} Si27 42 0.0 1
14 {} {0.348658966188 0.457901984462 0.0656306465768} Si28 43 0.0 1
14 {} {0.34446845099 0.228793682338 0.441950265289} Si29 44 0.0 1
14 {} {0.599820777791 0.458005773063 0.192291659061} Si30 45 0.0 1
14 {} {0.594403232223 0.22811766663 0.314041333791} Si31 46 0.0 1
8 {} {0.842901051606 0.59562174361 0.517545896008} O9 47 0.0 1
1 {} {0.939891514287 0.620890299339 0.517911792242} H8 48 0.0 1
8 {} {0.613480191814 0.58891184474 0.210771451228} O10 49 0.0 1
1 {} {0.512433905485 0.592846811909 0.151663854486} H9 50 0.0 1
8 {} {0.833448298844 0.17777735627 0.541740721839} O11 51 0.0 1
1 {} {0.432756082795 0.174384387094 0.601759400418} H10 52 0.0 1
8 {} {0.583461402021 0.176432732131 0.215946582806} O12 53 0.0 1
1 {} {0.682399311178 0.173040574391 0.155707495198} H11 54 0.0 1
14 {} {0.348047872313 0.307283346989 0.564217577285} Si32 55 0.0 1
14 {} {0.348501431362 0.383036018853 0.939265348933} Si33 56 0.0 1
14 {} {0.597903330579 0.307430032453 0.693299081463} Si34 57 0.0 1
14 {} {0.598721560934 0.385229523713 0.812628095948} Si35 58 0.0 1
14 {} {0.347217867372 0.536562320082 0.95026689549} Si36 59 0.0 1
14 {} {0.596733016027 0.538855008359 0.824767834075} Si37 60 0.0 1
14 {} {0.349012197501 0.46350593542 0.564030974668} Si38 61 0.0 1
14 {} {0.344134467373 0.228061855527 0.942819683789} Si39 62 0.0 1
14 {} {0.599491714792 0.463577385979 0.692528377849} Si40 63 0.0 1
14 {} {0.594207592003 0.22886519855 0.815077438902} Si41 64 0.0 1
8 {} {0.861711201231 0.589236606926 0.0443473962293} O13 65 0.0 1
1 {} {0.761930546526 0.593273843815 0.104712123555} H12 66 0.0 1
8 {} {0.59196255922 0.59367035117 0.743004384237} O14 67 0.0 1
14 {} {0.604429504606 0.657734921423 0.741233529153} Si42 68 0.0 1
8 {} {0.833498233571 0.17651713001 0.041034809885} O15 69 0.0 1
1 {} {0.432275037921 0.17303903416 0.101260231278} H13 70 0.0 1
8 {} {0.583449288511 0.177879215502 0.715030563425} O16 71 0.0 1
1 {} {0.682800448166 0.174607990075 0.65492678189} H14 72 0.0 1
7 {} {0.467992892833 0.683758739662 0.634550006873} N 73 0.0 1
1 {} {0.457888369711 0.724637943762 0.640068219475} H16 74 0.0 1
9 {} {0.80684199565 0.672240429905 0.721683606673} F4 75 0.0 1
9 {} {0.39068762003 0.680288229692 0.388040704812} F5 76 0.0 1
9 {} {0.56232423608 0.681159482515 0.874617625797} F3 77 0.0 1
9 {} {0.139827630073 0.67063477597 0.536444669907} F1 78 0.0 1
9 {} {0.423466078193 0.7935602154 0.666190213348} F2 79 0.0 1
9 {} {0.579227893286 0.795455033264 0.563515674428} F6 80 0.0 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end