./iterations/neb0_image05_iter4.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848692020688 0.307380284826 0.0628438027422} Si1 1 0.0 1
14 {} {0.849210650313 0.385214509679 0.44442849411} Si2 2 0.0 1
14 {} {0.0985639760013 0.3072250071 0.19276069325} Si3 3 0.0 1
14 {} {0.0989199483189 0.38327994017 0.317843337544} Si4 4 0.0 1
14 {} {0.857179773575 0.541872168471 0.437204832496} Si5 5 0.0 1
14 {} {0.103139867996 0.537405895376 0.306475553652} Si6 6 0.0 1
14 {} {0.847903268742 0.458586324937 0.0660022801328} Si7 7 0.0 1
14 {} {0.845048623163 0.22949626736 0.442118295251} Si8 8 0.0 1
14 {} {0.0991428359471 0.458401351434 0.192445949568} Si9 9 0.0 1
14 {} {0.094935804646 0.228781654058 0.313943919688} Si10 10 0.0 1
8 {} {0.339407327605 0.591180078943 0.52527054104} O1 11 0.0 1
14 {} {0.346745998822 0.655845311279 0.520799097901} Si11 12 0.0 1
8 {} {0.112439300829 0.589611335328 0.210511235811} O2 13 0.0 1
1 {} {0.0124589653221 0.593785334633 0.150524035174} H1 14 0.0 1
8 {} {0.334054092638 0.177872442796 0.540900986068} O3 15 0.0 1
1 {} {0.933142557342 0.174960073193 0.601476045006} H2 16 0.0 1
8 {} {0.0838647456064 0.177089011001 0.216011678733} O4 17 0.0 1
1 {} {0.182834502514 0.173557140297 0.155845618651} H3 18 0.0 1
14 {} {0.848988633157 0.307859692552 0.564664165349} Si12 19 0.0 1
14 {} {0.849290038202 0.383952898545 0.938928663235} Si13 20 0.0 1
14 {} {0.0987862204945 0.308596615971 0.694034531507} Si14 21 0.0 1
14 {} {0.0998627866354 0.386929347193 0.812646098499} Si15 22 0.0 1
14 {} {0.851472368433 0.537152286339 0.949922665261} Si16 23 0.0 1
14 {} {0.101149592684 0.541711668193 0.821520263545} Si17 24 0.0 1
14 {} {0.850693124533 0.464188916269 0.561483064782} Si18 25 0.0 1
14 {} {0.845038609269 0.228742015697 0.942639790447} Si19 26 0.0 1
14 {} {0.100127810239 0.465343972606 0.691558701186} Si20 27 0.0 1
14 {} {0.0951361979028 0.229748905633 0.814996760673} Si21 28 0.0 1
8 {} {0.362105301101 0.589169477544 0.0464179890598} O5 29 0.0 1
1 {} {0.262299292654 0.593700411811 0.106657770894} H4 30 0.0 1
8 {} {0.113628280368 0.597516689828 0.76552229722} O6 31 0.0 1
1 {} {0.0596635231283 0.626856944526 0.719054489119} H5 32 0.0 1
8 {} {0.334011631959 0.17719958081 0.0410710667497} O7 33 0.0 1
1 {} {0.93303406876 0.173701670068 0.101242062193} H6 34 0.0 1
8 {} {0.0842181160233 0.179015397424 0.714408412296} O8 35 0.0 1
1 {} {0.183622348495 0.175393585074 0.654457479911} H7 36 0.0 1
14 {} {0.348623885679 0.307377756594 0.0629440232781} Si22 37 0.0 1
14 {} {0.349446655837 0.384701551218 0.443852763106} Si23 38 0.0 1
14 {} {0.598730914716 0.30746331965 0.192666939642} Si24 39 0.0 1
14 {} {0.599647923796 0.383589990581 0.317767239634} Si25 40 0.0 1
14 {} {0.35217438732 0.539216510242 0.434356415767} Si26 41 0.0 1
14 {} {0.605757785869 0.540256914193 0.310887710045} Si27 42 0.0 1
14 {} {0.351679692595 0.458400805293 0.0674247243868} Si28 43 0.0 1
14 {} {0.344912327265 0.22923647219 0.442036242906} Si29 44 0.0 1
14 {} {0.600903337312 0.460021020249 0.196766770847} Si30 45 0.0 1
14 {} {0.595010379414 0.228991211553 0.313938880534} Si31 46 0.0 1
8 {} {0.85864057982 0.593422210261 0.529041720132} O9 47 0.0 1
1 {} {0.947057153202 0.621232859279 0.528143314189} H8 48 0.0 1
8 {} {0.616155737608 0.58997296032 0.208751187331} O10 49 0.0 1
1 {} {0.513988131713 0.594352108965 0.15068133225} H9 50 0.0 1
8 {} {0.833927899853 0.178239645901 0.541274160364} O11 51 0.0 1
1 {} {0.433100466949 0.174558808261 0.601191420671} H10 52 0.0 1
8 {} {0.584201465732 0.177329558793 0.215890575851} O12 53 0.0 1
1 {} {0.683133175925 0.173789943757 0.155674824232} H11 54 0.0 1
14 {} {0.348428175797 0.307531978175 0.564566068884} Si32 55 0.0 1
14 {} {0.350075300152 0.384014469129 0.939337790533} Si33 56 0.0 1
14 {} {0.59864647115 0.308117168194 0.693381689089} Si34 57 0.0 1
14 {} {0.599643955125 0.386091485093 0.812219533111} Si35 58 0.0 1
14 {} {0.351025845755 0.536853173803 0.951803862334} Si36 59 0.0 1
14 {} {0.599059861483 0.540256320476 0.821499198809} Si37 60 0.0 1
14 {} {0.350335731987 0.463141257485 0.562028017438} Si38 61 0.0 1
14 {} {0.345073328789 0.228748719792 0.942763332384} Si39 62 0.0 1
14 {} {0.600596360416 0.464347664479 0.691413072875} Si40 63 0.0 1
14 {} {0.59500695777 0.229500062614 0.814893500398} Si41 64 0.0 1
8 {} {0.861996252383 0.589729764188 0.0440174714018} O13 65 0.0 1
1 {} {0.762708596576 0.593704487376 0.105233974613} H12 66 0.0 1
8 {} {0.593385486118 0.595814808546 0.742609870706} O14 67 0.0 1
14 {} {0.599422069605 0.660405374924 0.74155429587} Si42 68 0.0 1
8 {} {0.834133816195 0.177202506287 0.0409773680999} O15 69 0.0 1
1 {} {0.433036273728 0.173705136565 0.101219960214} H13 70 0.0 1
8 {} {0.584006873876 0.178646647264 0.714656401211} O16 71 0.0 1
1 {} {0.683317910705 0.175224684663 0.654555433662} H14 72 0.0 1
7 {} {0.46294096766 0.686232484391 0.633563333163} N 73 0.0 1
1 {} {0.449114181088 0.740515152871 0.644109329586} H16 74 0.0 1
9 {} {0.798378109858 0.676529544766 0.721498182025} F4 75 0.0 1
9 {} {0.333429560609 0.681487501174 0.390377859231} F5 76 0.0 1
9 {} {0.550665116837 0.680590978077 0.876174190355} F3 77 0.0 1
9 {} {0.143798928252 0.666575588804 0.562536988216} F1 78 0.0 1
9 {} {0.430204127789 0.791466940607 0.66467448575} F2 79 0.0 1
9 {} {0.559708317741 0.727522556381 0.510663205658} 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
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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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@end
@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