iterations/neb0_image02_iter38.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 {} {0.848139398038 0.306898778994 0.0632241190033} Si1 1 0.0 1
14 {} {0.848427194227 0.38510458612 0.444719973815} Si2 2 0.0 1
14 {} {0.0980106258044 0.306847592268 0.193002550093} Si3 3 0.0 1
14 {} {0.0982464251505 0.383060995833 0.317896585015} Si4 4 0.0 1
14 {} {0.854597738716 0.541002452605 0.435550380513} Si5 5 0.0 1
14 {} {0.103648030673 0.537383682389 0.308413279503} Si6 6 0.0 1
14 {} {0.849339351609 0.458333865317 0.0650057514182} Si7 7 0.0 1
14 {} {0.844605478186 0.229089260857 0.442042089236} Si8 8 0.0 1
14 {} {0.0994824976098 0.458338213337 0.193004190754} Si9 9 0.0 1
14 {} {0.0945428128725 0.228388924896 0.314136677564} Si10 10 0.0 1
8 {} {0.360640268721 0.593127146501 0.51914761719} O1 11 0.0 1
14 {} {0.337593910713 0.6569477567 0.524767637011} Si11 12 0.0 1
8 {} {0.11156160237 0.589634825383 0.212292743595} O2 13 0.0 1
1 {} {0.0118665727137 0.593208653376 0.151887174124} H1 14 0.0 1
8 {} {0.333729806911 0.177715913169 0.541355772768} O3 15 0.0 1
1 {} {0.93289160704 0.174672044281 0.601786236284} H2 16 0.0 1
8 {} {0.0834917030852 0.17671541599 0.215995007556} O4 17 0.0 1
1 {} {0.182500201877 0.173256896872 0.155848352646} H3 18 0.0 1
14 {} {0.848388510445 0.307512609858 0.564444557439} Si12 19 0.0 1
14 {} {0.849132044303 0.383357316862 0.939025435021} Si13 20 0.0 1
14 {} {0.0983814616391 0.307795309754 0.693481632578} Si14 21 0.0 1
14 {} {0.0992716486932 0.385859435849 0.812248850419} Si15 22 0.0 1
14 {} {0.849355827205 0.537164746684 0.948542268944} Si16 23 0.0 1
14 {} {0.0992964581371 0.54106050999 0.823263282748} Si17 24 0.0 1
14 {} {0.849989724818 0.464002164973 0.562621616848} Si18 25 0.0 1
14 {} {0.844667501554 0.228326618896 0.942665767593} Si19 26 0.0 1
14 {} {0.0988502842127 0.464761228707 0.69320985342} Si20 27 0.0 1
14 {} {0.0946954873522 0.229141094814 0.814991162852} Si21 28 0.0 1
8 {} {0.361824535529 0.588679530624 0.0463318685659} O5 29 0.0 1
1 {} {0.261915156193 0.593316663884 0.105986960524} H4 30 0.0 1
8 {} {0.121181310475 0.597861039582 0.747056061959} O6 31 0.0 1
1 {} {0.0242920414099 0.622325477478 0.736838491992} H5 32 0.0 1
8 {} {0.333561693092 0.176699868117 0.041076540149} O7 33 0.0 1
1 {} {0.932648059078 0.173341846599 0.101311554653} H6 34 0.0 1
8 {} {0.0837487258524 0.178219463614 0.714751356471} O8 35 0.0 1
1 {} {0.183115286241 0.174815273972 0.654718843983} H7 36 0.0 1
14 {} {0.3480108012 0.306879458667 0.0632628191487} Si22 37 0.0 1
14 {} {0.348635018757 0.384993147994 0.444408575745} Si23 38 0.0 1
14 {} {0.59807131637 0.30684389442 0.192858002781} Si24 39 0.0 1
14 {} {0.598808084422 0.382988236436 0.317790003584} Si25 40 0.0 1
14 {} {0.355092387535 0.539199017238 0.432961075542} Si26 41 0.0 1
14 {} {0.605544180954 0.537728708708 0.308258342716} Si27 42 0.0 1
14 {} {0.3497831394 0.458166872026 0.0659818609799} Si28 43 0.0 1
14 {} {0.344661551315 0.228940557053 0.44194753428} Si29 44 0.0 1
14 {} {0.600180716574 0.458485838947 0.193526138204} Si30 45 0.0 1
14 {} {0.594643206462 0.228420423509 0.31402881299} Si31 46 0.0 1
8 {} {0.847882627495 0.595027252216 0.521767440916} O9 47 0.0 1
1 {} {0.94229463084 0.621081005114 0.520117289953} H8 48 0.0 1
8 {} {0.61386586319 0.589416116825 0.210918072439} O10 49 0.0 1
1 {} {0.512930076874 0.593303310829 0.151559051877} H9 50 0.0 1
8 {} {0.833616774368 0.177936961026 0.541623306415} O11 51 0.0 1
1 {} {0.432899476266 0.174432945767 0.601574943962} H10 52 0.0 1
8 {} {0.583705755748 0.176733960785 0.215920535841} O12 53 0.0 1
1 {} {0.682645535496 0.173294718262 0.155702635059} H11 54 0.0 1
14 {} {0.348243289943 0.30737036998 0.564374915455} Si32 55 0.0 1
14 {} {0.349025866852 0.383405618288 0.939414338025} Si33 56 0.0 1
14 {} {0.598303348637 0.307683587736 0.693338236499} Si34 57 0.0 1
14 {} {0.599005030096 0.385625689253 0.812342749277} Si35 58 0.0 1
14 {} {0.347757005552 0.53666534805 0.950297668751} Si36 59 0.0 1
14 {} {0.596725922643 0.53911841539 0.824449763063} Si37 60 0.0 1
14 {} {0.349255392604 0.463708665635 0.563323366604} Si38 61 0.0 1
14 {} {0.344603470148 0.228302041692 0.942761340179} Si39 62 0.0 1
14 {} {0.59981010124 0.464054410239 0.692439145949} Si40 63 0.0 1
14 {} {0.594618594118 0.229088783939 0.815008062963} Si41 64 0.0 1
8 {} {0.86188328879 0.589371611605 0.0444709489541} O13 65 0.0 1
1 {} {0.762119296195 0.593564202746 0.104830193194} H12 66 0.0 1
8 {} {0.592971842095 0.594128856631 0.742787686237} O14 67 0.0 1
14 {} {0.601728785147 0.658289110072 0.742381254827} Si42 68 0.0 1
8 {} {0.833734151989 0.176749972982 0.0410460145914} O15 69 0.0 1
1 {} {0.432553268447 0.17326753425 0.101255117907} H13 70 0.0 1
8 {} {0.583635512511 0.178132249264 0.714877330928} O16 71 0.0 1
1 {} {0.682981907781 0.174803445366 0.654793348515} H14 72 0.0 1
7 {} {0.461586593182 0.682920513362 0.637307305643} N 73 0.0 1
1 {} {0.455841529099 0.723736238921 0.639862034866} H16 74 0.0 1
9 {} {0.803551286103 0.673744747544 0.721592824176} F4 75 0.0 1
9 {} {0.376554688208 0.679948561663 0.39063056915} F5 76 0.0 1
9 {} {0.559923283411 0.680964552194 0.876660475809} F3 77 0.0 1
9 {} {0.131902513096 0.669509386401 0.544626946758} F1 78 0.0 1
9 {} {0.435366284244 0.792300935527 0.658393151495} F2 79 0.0 1
9 {} {0.571458271124 0.780139825149 0.544137872761} 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
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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@Columns Subset
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