./iterations/neb0_image05_iter39.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 {} {0.848596567283 0.307336001747 0.0635481802447} Si1 1 0.0 1
14 {} {0.849235307841 0.38514557577 0.443860724235} Si2 2 0.0 1
14 {} {0.0985706766018 0.307170708602 0.192299336357} Si3 3 0.0 1
14 {} {0.0986682810914 0.383352336867 0.318310269834} Si4 4 0.0 1
14 {} {0.855550604407 0.540763787823 0.436131192675} Si5 5 0.0 1
14 {} {0.10321913369 0.537453753032 0.307871876235} Si6 6 0.0 1
14 {} {0.848970997043 0.458715306215 0.0657922239782} Si7 7 0.0 1
14 {} {0.84512636851 0.229499898824 0.441939403074} Si8 8 0.0 1
14 {} {0.0995673115857 0.458515654266 0.191550780719} Si9 9 0.0 1
14 {} {0.0949607124929 0.228736201524 0.31413283113} Si10 10 0.0 1
8 {} {0.355070274173 0.592993417152 0.519822059926} O1 11 0.0 1
14 {} {0.327191677691 0.655953442025 0.519810687711} Si11 12 0.0 1
8 {} {0.111642012746 0.590085362412 0.211910213613} O2 13 0.0 1
1 {} {0.012282756622 0.593254138255 0.150907738334} H1 14 0.0 1
8 {} {0.334136870441 0.177864998705 0.540913279942} O3 15 0.0 1
1 {} {0.933236825987 0.175010288567 0.601524166309} H2 16 0.0 1
8 {} {0.0838341909064 0.176924955727 0.216027982195} O4 17 0.0 1
1 {} {0.182877184218 0.173593320021 0.155799405464} H3 18 0.0 1
14 {} {0.849022524373 0.307817399524 0.565257144742} Si12 19 0.0 1
14 {} {0.849204710149 0.383843020631 0.93839403754} Si13 20 0.0 1
14 {} {0.0988783030248 0.308418354676 0.693346106681} Si14 21 0.0 1
14 {} {0.0996605588369 0.386684693827 0.813542038669} Si15 22 0.0 1
14 {} {0.849405926548 0.537685720404 0.947501507067} Si16 23 0.0 1
14 {} {0.101400414755 0.541422405086 0.824784483692} Si17 24 0.0 1
14 {} {0.850445618724 0.463945869449 0.563125604451} Si18 25 0.0 1
14 {} {0.845100808811 0.228712311402 0.942452736319} Si19 26 0.0 1
14 {} {0.099025827463 0.465772025771 0.692154190156} Si20 27 0.0 1
14 {} {0.0952108186898 0.22961319198 0.815170877292} Si21 28 0.0 1
8 {} {0.36342246499 0.589097534221 0.0462550182939} O5 29 0.0 1
1 {} {0.263047075377 0.593440268397 0.105580615371} H4 30 0.0 1
8 {} {0.138363337054 0.601482911491 0.759405071171} O6 31 0.0 1
1 {} {0.0390119213064 0.621524720517 0.727644888969} H5 32 0.0 1
8 {} {0.333962532058 0.177013786055 0.0410128306663} O7 33 0.0 1
1 {} {0.93305782615 0.17370693214 0.101207070988} H6 34 0.0 1
8 {} {0.0841751258156 0.178734694217 0.714477921963} O8 35 0.0 1
1 {} {0.183639016952 0.175355291648 0.654441465303} H7 36 0.0 1
14 {} {0.348730018644 0.307344238389 0.0636035573681} Si22 37 0.0 1
14 {} {0.349042794836 0.385169438295 0.443302540565} Si23 38 0.0 1
14 {} {0.598667485114 0.307381483933 0.192358940273} Si24 39 0.0 1
14 {} {0.599622706562 0.383416168537 0.318744640263} Si25 40 0.0 1
14 {} {0.354476340425 0.538354997977 0.431438463109} Si26 41 0.0 1
14 {} {0.606590583606 0.538614213909 0.309463820379} Si27 42 0.0 1
14 {} {0.351057451377 0.458493278226 0.0676653089175} Si28 43 0.0 1
14 {} {0.345028146086 0.229309629383 0.441744652305} Si29 44 0.0 1
14 {} {0.60079531342 0.459168483692 0.193870535641} Si30 45 0.0 1
14 {} {0.595116820347 0.228980357904 0.314193874256} Si31 46 0.0 1
8 {} {0.852783234859 0.59382846666 0.529133480063} O9 47 0.0 1
1 {} {0.942837798099 0.620910157832 0.520458521672} H8 48 0.0 1
8 {} {0.613635198003 0.590747048713 0.212372347165} O10 49 0.0 1
1 {} {0.513391086284 0.593549929623 0.151767611545} H9 50 0.0 1
8 {} {0.833958630601 0.178126265323 0.54126554987} O11 51 0.0 1
1 {} {0.433308339707 0.174662745183 0.601202571118} H10 52 0.0 1
8 {} {0.584160113609 0.177198135524 0.215996539096} O12 53 0.0 1
1 {} {0.683123293864 0.173827331809 0.155713507886} H11 54 0.0 1
14 {} {0.348550526276 0.307703258485 0.565031798838} Si32 55 0.0 1
14 {} {0.349823381311 0.384015103102 0.939005432235} Si33 56 0.0 1
14 {} {0.598740251176 0.308112054684 0.692808902305} Si34 57 0.0 1
14 {} {0.59935021801 0.386092602553 0.81312829178} Si35 58 0.0 1
14 {} {0.347845291348 0.536606747615 0.950701667492} Si36 59 0.0 1
14 {} {0.595887668225 0.539764594205 0.824164964374} Si37 60 0.0 1
14 {} {0.349491665809 0.463810419339 0.564217661928} Si38 61 0.0 1
14 {} {0.345155004017 0.228699844716 0.942586168949} Si39 62 0.0 1
14 {} {0.600352219939 0.464559858145 0.690976678043} Si40 63 0.0 1
14 {} {0.595055615022 0.229438278434 0.815053104691} Si41 64 0.0 1
8 {} {0.861581959229 0.590000681053 0.0442103019291} O13 65 0.0 1
1 {} {0.762216091285 0.593800620857 0.105015786534} H12 66 0.0 1
8 {} {0.590507780713 0.595995334142 0.74208701753} O14 67 0.0 1
14 {} {0.607478127403 0.65937708429 0.736720232464} Si42 68 0.0 1
8 {} {0.834072876097 0.177051163838 0.040921354734} O15 69 0.0 1
1 {} {0.432993415602 0.173727499419 0.101262160907} H13 70 0.0 1
8 {} {0.584017777226 0.178438034324 0.714698395164} O16 71 0.0 1
1 {} {0.683411857607 0.175198931352 0.654551344516} H14 72 0.0 1
7 {} {0.482564421847 0.687165973784 0.613444116339} N 73 0.0 1
1 {} {0.429436716332 0.75229966669 0.657397561102} H16 74 0.0 1
9 {} {0.805843927885 0.678113119021 0.71895675278} F4 75 0.0 1
9 {} {0.342575056201 0.678700332176 0.38289880063} F5 76 0.0 1
9 {} {0.547023495729 0.682339582033 0.867395891677} F3 77 0.0 1
9 {} {0.130195180473 0.670224753089 0.562798896668} F1 78 0.0 1
9 {} {0.417697483062 0.79057803031 0.679376488899} F2 79 0.0 1
9 {} {0.5890766996 0.7168980938 0.532639121263} 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
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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