./iterations/neb0_image03_iter13.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848306701255 0.307056173171 0.0629638134626} Si1 1 0.0 1
14 {} {0.848723083822 0.385124778483 0.44464071006} Si2 2 0.0 1
14 {} {0.0981903135489 0.306981118207 0.193085582973} Si3 3 0.0 1
14 {} {0.0985054775683 0.383128262727 0.317870983689} Si4 4 0.0 1
14 {} {0.855977452811 0.54125446737 0.435981424093} Si5 5 0.0 1
14 {} {0.103273089208 0.537277779019 0.307147167375} Si6 6 0.0 1
14 {} {0.848409152809 0.458305973885 0.0655285652017} Si7 7 0.0 1
14 {} {0.844705852533 0.229211445692 0.442168926524} Si8 8 0.0 1
14 {} {0.099096860166 0.458273104369 0.19285209063} Si9 9 0.0 1
14 {} {0.0946334405645 0.228525961017 0.313959714602} Si10 10 0.0 1
8 {} {0.353755088821 0.592695695545 0.521184310483} O1 11 0.0 1
14 {} {0.341618338697 0.658351105466 0.525595158091} Si11 12 0.0 1
8 {} {0.112013079121 0.589462969088 0.211587117475} O2 13 0.0 1
1 {} {0.0121841322857 0.593519325188 0.151424759545} H1 14 0.0 1
8 {} {0.333765321272 0.177791820109 0.54121565607} O3 15 0.0 1
1 {} {0.932899494852 0.174746915516 0.601696406099} H2 16 0.0 1
8 {} {0.0835689132291 0.176884892681 0.216001476827} O4 17 0.0 1
1 {} {0.182541388524 0.173326173003 0.155878295981} H3 18 0.0 1
14 {} {0.848461791948 0.30762828845 0.564361941563} Si12 19 0.0 1
14 {} {0.849127126037 0.383582360788 0.939025846901} Si13 20 0.0 1
14 {} {0.0983936876048 0.308069180807 0.693822661649} Si14 21 0.0 1
14 {} {0.099423432163 0.386176728631 0.812252332191} Si15 22 0.0 1
14 {} {0.849823857715 0.536822354101 0.950128686765} Si16 23 0.0 1
14 {} {0.0982505436004 0.539278626782 0.82500634078} Si17 24 0.0 1
14 {} {0.850166205619 0.464010681561 0.561909457264} Si18 25 0.0 1
14 {} {0.844705515925 0.228453541897 0.942798370381} Si19 26 0.0 1
14 {} {0.0993565802191 0.464529800699 0.69227110376} Si20 27 0.0 1
14 {} {0.0947532987239 0.22936609307 0.814870028221} Si21 28 0.0 1
8 {} {0.361463294039 0.588805643277 0.0462134874323} O5 29 0.0 1
1 {} {0.261846102483 0.593509055356 0.106408108702} H4 30 0.0 1
8 {} {0.117991762008 0.599209914538 0.7517997693} O6 31 0.0 1
1 {} {0.0380841727226 0.62493571175 0.728633435757} H5 32 0.0 1
8 {} {0.333648506231 0.176901386666 0.0411080447479} O7 33 0.0 1
1 {} {0.932693852457 0.173433775442 0.101311602506} H6 34 0.0 1
8 {} {0.0838487276242 0.178538884395 0.714632457298} O8 35 0.0 1
1 {} {0.183203081965 0.174995281774 0.654662361357} H7 36 0.0 1
14 {} {0.34816807637 0.307040534614 0.0630387430498} Si22 37 0.0 1
14 {} {0.349001207998 0.384721024087 0.444127845094} Si23 38 0.0 1
14 {} {0.598287721575 0.307065526207 0.192951463276} Si24 39 0.0 1
14 {} {0.599131245975 0.383240321027 0.317686008362} Si25 40 0.0 1
14 {} {0.353522083647 0.539179189384 0.4335805828} Si26 41 0.0 1
14 {} {0.605807336087 0.538499429399 0.308834948253} Si27 42 0.0 1
14 {} {0.350449756599 0.45819782186 0.0665157043089} Si28 43 0.0 1
14 {} {0.344702372458 0.229013691722 0.442081788025} Si29 44 0.0 1
14 {} {0.600300949673 0.459035153233 0.195049732423} Si30 45 0.0 1
14 {} {0.594707647215 0.228586483432 0.313862343139} Si31 46 0.0 1
8 {} {0.851304400845 0.594577496488 0.524418297749} O9 47 0.0 1
1 {} {0.944358946906 0.621275545306 0.523515415072} H8 48 0.0 1
8 {} {0.614805618813 0.589498468779 0.209911273803} O10 49 0.0 1
1 {} {0.513310074866 0.593740679172 0.150878475611} H9 50 0.0 1
8 {} {0.833688264532 0.178077331953 0.541525147424} O11 51 0.0 1
1 {} {0.432838794251 0.174442169089 0.601457266667} H10 52 0.0 1
8 {} {0.583853396121 0.176952192412 0.21586869043} O12 53 0.0 1
1 {} {0.68274403257 0.17341209848 0.155651782061} H11 54 0.0 1
14 {} {0.34818912334 0.30737855907 0.564327566967} Si32 55 0.0 1
14 {} {0.349398407413 0.383601832447 0.939351249484} Si33 56 0.0 1
14 {} {0.598328604306 0.307801021981 0.693498274673} Si34 57 0.0 1
14 {} {0.599254444099 0.385703879996 0.812260038363} Si35 58 0.0 1
14 {} {0.349602555333 0.536629899454 0.951358224954} Si36 59 0.0 1
14 {} {0.598109460657 0.539949946272 0.822489723901} Si37 60 0.0 1
14 {} {0.349876846983 0.463161931651 0.562660027224} Si38 61 0.0 1
14 {} {0.344651126901 0.228443576736 0.942887047686} Si39 62 0.0 1
14 {} {0.600141092929 0.464043836433 0.692207647601} Si40 63 0.0 1
14 {} {0.594649429447 0.229214001334 0.814875563423} Si41 64 0.0 1
8 {} {0.862173694749 0.589351286171 0.0440833660085} O13 65 0.0 1
1 {} {0.762494241167 0.593503858998 0.104875175814} H12 66 0.0 1
8 {} {0.593021973484 0.595041593242 0.742579570276} O14 67 0.0 1
14 {} {0.600085234751 0.660029665108 0.7408227201} Si42 68 0.0 1
8 {} {0.833819805577 0.17692622761 0.0410580641137} O15 69 0.0 1
1 {} {0.432648081403 0.173374965324 0.101227475533} H13 70 0.0 1
8 {} {0.583700714289 0.178340346192 0.71479516079} O16 71 0.0 1
1 {} {0.683001724466 0.174932798117 0.654723983024} H14 72 0.0 1
7 {} {0.462134989254 0.686385033507 0.638159968099} N 73 0.0 1
1 {} {0.454015167084 0.72848374846 0.640893589908} H16 74 0.0 1
9 {} {0.803313256806 0.674347573243 0.721503186766} F4 75 0.0 1
9 {} {0.36255255909 0.680062600149 0.387497458873} F5 76 0.0 1
9 {} {0.555914310181 0.680611881553 0.876261042663} F3 77 0.0 1
9 {} {0.136454484322 0.668163368489 0.552553588431} F1 78 0.0 1
9 {} {0.430948769155 0.790620823941 0.662301717226} F2 79 0.0 1
9 {} {0.56917192744 0.761609630917 0.532046192998} F6 80 0.0 1
@end
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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
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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order 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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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end