./iterations/neb0_image02_iter60.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848351797115 0.307051775422 0.0632080802031} Si1 1 0.0 1
14 {} {0.848481826552 0.385240292018 0.444839774453} Si2 2 0.0 1
14 {} {0.0982546145216 0.306966770292 0.193216745393} Si3 3 0.0 1
14 {} {0.0982458734774 0.38322805855 0.318133600935} Si4 4 0.0 1
14 {} {0.854886903686 0.540854395255 0.435903388974} Si5 5 0.0 1
14 {} {0.102660709714 0.537130231745 0.307689570436} Si6 6 0.0 1
14 {} {0.850862529941 0.458520771179 0.0647336387602} Si7 7 0.0 1
14 {} {0.844863820364 0.229160991678 0.442100460388} Si8 8 0.0 1
14 {} {0.0991648133149 0.458272839113 0.192954138155} Si9 9 0.0 1
14 {} {0.0947808892786 0.228428917845 0.314202660009} Si10 10 0.0 1
8 {} {0.355292287404 0.592185296458 0.520158099442} O1 11 0.0 1
14 {} {0.3361977135 0.656089703476 0.525757939463} Si11 12 0.0 1
8 {} {0.111171543383 0.589685409765 0.21249474791} O2 13 0.0 1
1 {} {0.0115264791456 0.593281250735 0.152076580981} H1 14 0.0 1
8 {} {0.334030679746 0.177836436786 0.541306797217} O3 15 0.0 1
1 {} {0.933134696701 0.174701743186 0.60172908888} H2 16 0.0 1
8 {} {0.0837976344866 0.176754402799 0.216049892919} O4 17 0.0 1
1 {} {0.182735043241 0.173300642466 0.155812278939} H3 18 0.0 1
14 {} {0.848655093429 0.307606190482 0.56455753507} Si12 19 0.0 1
14 {} {0.849383730004 0.38364516761 0.938998147739} Si13 20 0.0 1
14 {} {0.0987878265274 0.308002128214 0.693518569037} Si14 21 0.0 1
14 {} {0.099194321436 0.386046941712 0.81216930303} Si15 22 0.0 1
14 {} {0.851210861968 0.537292266596 0.949286364607} Si16 23 0.0 1
14 {} {0.101048156199 0.541271272983 0.82385142703} Si17 24 0.0 1
14 {} {0.850063627206 0.463976208888 0.562915489046} Si18 25 0.0 1
14 {} {0.844859390905 0.228382347361 0.942573768725} Si19 26 0.0 1
14 {} {0.0987984085978 0.46472991525 0.693235124445} Si20 27 0.0 1
14 {} {0.0949936055712 0.229240549626 0.814919892652} Si21 28 0.0 1
8 {} {0.361957379006 0.588752529973 0.0467016790685} O5 29 0.0 1
1 {} {0.262023137616 0.593559617253 0.106319282199} H4 30 0.0 1
8 {} {0.119774402908 0.597751430141 0.749000576008} O6 31 0.0 1
1 {} {0.020264039151 0.621858381513 0.738947932911} H5 32 0.0 1
8 {} {0.333915199805 0.17673821955 0.0410416932295} O7 33 0.0 1
1 {} {0.932875254977 0.173383589836 0.101261745209} H6 34 0.0 1
8 {} {0.0840908840644 0.178283976337 0.714775446947} O8 35 0.0 1
1 {} {0.18339200871 0.174853633946 0.654672201472} H7 36 0.0 1
14 {} {0.348109038965 0.306915536588 0.0632354486932} Si22 37 0.0 1
14 {} {0.348544721699 0.385001854267 0.444369887431} Si23 38 0.0 1
14 {} {0.598220218629 0.306981293442 0.193087386279} Si24 39 0.0 1
14 {} {0.598758944047 0.383374973079 0.317811840199} Si25 40 0.0 1
14 {} {0.354351659813 0.538652819646 0.432530250104} Si26 41 0.0 1
14 {} {0.606549301779 0.53749899646 0.307804112205} Si27 42 0.0 1
14 {} {0.349640761297 0.457918219956 0.0669110045708} Si28 43 0.0 1
14 {} {0.344826939027 0.22908626657 0.442022005343} Si29 44 0.0 1
14 {} {0.601596374391 0.458503085872 0.192366713382} Si30 45 0.0 1
14 {} {0.594793801687 0.228457918399 0.314179864819} Si31 46 0.0 1
8 {} {0.848303818953 0.594596980267 0.522588428659} O9 47 0.0 1
1 {} {0.940410984038 0.62139532705 0.518157445185} H8 48 0.0 1
8 {} {0.613957814344 0.589684951122 0.211697406088} O10 49 0.0 1
1 {} {0.512789248779 0.593431862398 0.152444292589} H9 50 0.0 1
8 {} {0.833898545226 0.177956923306 0.541527126989} O11 51 0.0 1
1 {} {0.4332133275 0.174515752501 0.601509471982} H10 52 0.0 1
8 {} {0.583966675241 0.176778551308 0.216027700136} O12 53 0.0 1
1 {} {0.682883374916 0.173380394092 0.155753288888} H11 54 0.0 1
14 {} {0.348547660585 0.307550645081 0.564239876111} Si32 55 0.0 1
14 {} {0.348872909522 0.383488785727 0.939297726687} Si33 56 0.0 1
14 {} {0.598464237733 0.307680385877 0.693349676508} Si34 57 0.0 1
14 {} {0.599125520806 0.385414244641 0.812529394082} Si35 58 0.0 1
14 {} {0.349201685904 0.536393168066 0.951586440579} Si36 59 0.0 1
14 {} {0.598493268823 0.538296221135 0.825692350381} Si37 60 0.0 1
14 {} {0.3487054219 0.46317958369 0.563689553743} Si38 61 0.0 1
14 {} {0.344853842493 0.22832347235 0.942686033377} Si39 62 0.0 1
14 {} {0.599574696114 0.463497015204 0.692267088927} Si40 63 0.0 1
14 {} {0.594783517316 0.229125282905 0.814915382171} Si41 64 0.0 1
8 {} {0.861567458242 0.589815386358 0.044369221885} O13 65 0.0 1
1 {} {0.76165592889 0.593778669849 0.104650003156} H12 66 0.0 1
8 {} {0.593459828364 0.593426857414 0.744480003305} O14 67 0.0 1
14 {} {0.598973220571 0.657669503669 0.74342837621} Si42 68 0.0 1
8 {} {0.833963202506 0.176796335582 0.0409709876233} O15 69 0.0 1
1 {} {0.432836841978 0.173342607295 0.101315980912} H13 70 0.0 1
8 {} {0.583969934741 0.178138056031 0.714902543991} O16 71 0.0 1
1 {} {0.683266320131 0.174822964109 0.654754541151} H14 72 0.0 1
7 {} {0.458773881027 0.68266083642 0.638906303208} N 73 0.0 1
1 {} {0.451192192619 0.723891455443 0.642514487153} H16 74 0.0 1
9 {} {0.80010129572 0.673682725129 0.719698507302} F4 75 0.0 1
9 {} {0.377368125635 0.680581580914 0.392856494739} F5 76 0.0 1
9 {} {0.560514049143 0.679852389478 0.879109821672} F3 77 0.0 1
9 {} {0.129732098633 0.668039816979 0.541327535306} F1 78 0.0 1
9 {} {0.44369343121 0.792249879497 0.65131000933} F2 79 0.0 1
9 {} {0.57580928438 0.784540431192 0.53426569439} 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