./iterations/neb0_image02_iter65.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 {} {0.848311245034 0.307026550615 0.0632338761615} Si1 1 0.0 1
14 {} {0.84844657058 0.385200148433 0.44482032568} Si2 2 0.0 1
14 {} {0.0981975323325 0.306943046511 0.193163470135} Si3 3 0.0 1
14 {} {0.0982034582788 0.383171590585 0.318096392781} Si4 4 0.0 1
14 {} {0.854787119948 0.540843092887 0.435763585881} Si5 5 0.0 1
14 {} {0.102916517103 0.537183523727 0.307914807847} Si6 6 0.0 1
14 {} {0.85050777235 0.458468610347 0.0647742796088} Si7 7 0.0 1
14 {} {0.844810186736 0.22914934209 0.442084372984} Si8 8 0.0 1
14 {} {0.099292351421 0.458262242695 0.193010157842} Si9 9 0.0 1
14 {} {0.0947343594517 0.228431403795 0.314182701941} Si10 10 0.0 1
8 {} {0.356514152922 0.59237304518 0.519864234097} O1 11 0.0 1
14 {} {0.336411836971 0.65623271296 0.525320982395} Si11 12 0.0 1
8 {} {0.111234556709 0.589667402288 0.212454367119} O2 13 0.0 1
1 {} {0.0115529943403 0.593285780962 0.152034898563} H1 14 0.0 1
8 {} {0.333970551182 0.177811022979 0.541330728727} O3 15 0.0 1
1 {} {0.933099158342 0.174695869886 0.601741633391} H2 16 0.0 1
8 {} {0.0837461293516 0.176749811311 0.216037623844} O4 17 0.0 1
1 {} {0.182698086824 0.173294373703 0.155824626216} H3 18 0.0 1
14 {} {0.848612664333 0.307590702116 0.564523964464} Si12 19 0.0 1
14 {} {0.849343857354 0.383558649924 0.938993468539} Si13 20 0.0 1
14 {} {0.0987018584057 0.307952013883 0.693498129534} Si14 21 0.0 1
14 {} {0.099228539018 0.385992935449 0.812189254528} Si15 22 0.0 1
14 {} {0.850900087769 0.537250175618 0.949137611039} Si16 23 0.0 1
14 {} {0.100705683707 0.541159141805 0.823811684282} Si17 24 0.0 1
14 {} {0.85002564546 0.463970366915 0.562877137977} Si18 25 0.0 1
14 {} {0.844839652348 0.228387301548 0.942602923299} Si19 26 0.0 1
14 {} {0.0987968958832 0.46475265693 0.69326717764} Si20 27 0.0 1
14 {} {0.0949375808703 0.229227394964 0.814934940226} Si21 28 0.0 1
8 {} {0.361992068521 0.588739047738 0.0466729760935} O5 29 0.0 1
1 {} {0.261981161407 0.59350627483 0.106253008624} H4 30 0.0 1
8 {} {0.119678822979 0.597890499831 0.748604553575} O6 31 0.0 1
1 {} {0.0211566189505 0.621886406024 0.73857199868} H5 32 0.0 1
8 {} {0.333848411398 0.176726696272 0.0410535528723} O7 33 0.0 1
1 {} {0.93283242132 0.173377519911 0.101265875222} H6 34 0.0 1
8 {} {0.0840250636147 0.178274132997 0.714763917639} O8 35 0.0 1
1 {} {0.183348385391 0.174849603669 0.654684549999} H7 36 0.0 1
14 {} {0.348117400834 0.306912385649 0.0632569609827} Si22 37 0.0 1
14 {} {0.348574536618 0.384988597978 0.444340829} Si23 38 0.0 1
14 {} {0.598206064397 0.306965592804 0.193045574557} Si24 39 0.0 1
14 {} {0.598826051018 0.383285402866 0.31778424801} Si25 40 0.0 1
14 {} {0.354504238311 0.5388112886 0.432727462079} Si26 41 0.0 1
14 {} {0.606246957133 0.537562617317 0.307967285751} Si27 42 0.0 1
14 {} {0.349712193523 0.457963891818 0.0666787053313} Si28 43 0.0 1
14 {} {0.344816738661 0.229057219861 0.441999438074} Si29 44 0.0 1
14 {} {0.601271761655 0.458512797419 0.192686341665} Si30 45 0.0 1
14 {} {0.59478533287 0.228463411071 0.314137025031} Si31 46 0.0 1
8 {} {0.848146293774 0.594681981637 0.522460176865} O9 47 0.0 1
1 {} {0.940724807821 0.621351000615 0.518502048227} H8 48 0.0 1
8 {} {0.613954967304 0.589611792943 0.211564212447} O10 49 0.0 1
1 {} {0.512827983062 0.593419157187 0.152292063857} H9 50 0.0 1
8 {} {0.833850955407 0.177953144062 0.541554223868} O11 51 0.0 1
1 {} {0.433164451973 0.174502684262 0.601524822107} H10 52 0.0 1
8 {} {0.583924898594 0.176772826974 0.216007510049} O12 53 0.0 1
1 {} {0.682840370747 0.173364826201 0.155748129278} H11 54 0.0 1
14 {} {0.34848677375 0.307494502244 0.564283345841} Si32 55 0.0 1
14 {} {0.348901683689 0.383457590829 0.939337731612} Si33 56 0.0 1
14 {} {0.598450988173 0.307667653972 0.693338482264} Si34 57 0.0 1
14 {} {0.59909612557 0.385442921351 0.812522353982} Si35 58 0.0 1
14 {} {0.348983252392 0.536435420083 0.951315682642} Si36 59 0.0 1
14 {} {0.598099611835 0.538505917596 0.825383827489} Si37 60 0.0 1
14 {} {0.348842762477 0.463301333845 0.563606925138} Si38 61 0.0 1
14 {} {0.344805450638 0.228327023581 0.942713873781} Si39 62 0.0 1
14 {} {0.599641081918 0.463615979319 0.692341371613} Si40 63 0.0 1
14 {} {0.594761388413 0.229113096642 0.814941275289} Si41 64 0.0 1
8 {} {0.861652623686 0.58973070423 0.0443858165364} O13 65 0.0 1
1 {} {0.761716947083 0.593750208571 0.104695343325} H12 66 0.0 1
8 {} {0.593220104502 0.593604957414 0.744120994495} O14 67 0.0 1
14 {} {0.599699822539 0.657721091491 0.743445458592} Si42 68 0.0 1
8 {} {0.833926253383 0.176793111922 0.0409829921221} O15 69 0.0 1
1 {} {0.432789791387 0.173329211135 0.101303077214} H13 70 0.0 1
8 {} {0.583907014912 0.178130141779 0.714889275121} O16 71 0.0 1
1 {} {0.683220819318 0.174819072074 0.654762585202} H14 72 0.0 1
7 {} {0.459064701973 0.682757180609 0.638619613008} N 73 0.0 1
1 {} {0.451991904099 0.723871442531 0.642037494536} H16 74 0.0 1
9 {} {0.800719551378 0.673696795955 0.720059934148} F4 75 0.0 1
9 {} {0.377402269283 0.680402064117 0.392548257068} F5 76 0.0 1
9 {} {0.560371281091 0.680021031064 0.878465410876} F3 77 0.0 1
9 {} {0.130081282872 0.6683641119 0.542006148292} F1 78 0.0 1
9 {} {0.442228604896 0.79226610396 0.652532238978} F2 79 0.0 1
9 {} {0.575094507527 0.783753924545 0.53597500919} 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
@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