iterations/neb0_image05_iter32.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 {} {0.848583006785 0.30731632984 0.0633650310446} Si1 1 0.0 1
14 {} {0.849126154845 0.385153504514 0.443978088417} Si2 2 0.0 1
14 {} {0.0985579909706 0.307124972053 0.192419988053} Si3 3 0.0 1
14 {} {0.0986154731916 0.383315503731 0.318192417673} Si4 4 0.0 1
14 {} {0.855804189469 0.540880254593 0.435939611168} Si5 5 0.0 1
14 {} {0.103209853548 0.537424172773 0.30779937549} Si6 6 0.0 1
14 {} {0.848444421641 0.458595258328 0.0661300026406} Si7 7 0.0 1
14 {} {0.845130479577 0.229496948885 0.441969757355} Si8 8 0.0 1
14 {} {0.0994864058103 0.458479491798 0.191579157182} Si9 9 0.0 1
14 {} {0.0949520529008 0.228732414541 0.314108161881} Si10 10 0.0 1
8 {} {0.355933954149 0.593932739221 0.5187493856} O1 11 0.0 1
14 {} {0.324790348737 0.656117337164 0.519956764864} Si11 12 0.0 1
8 {} {0.111830643714 0.589988755996 0.211529614622} O2 13 0.0 1
1 {} {0.0123176816394 0.593378882294 0.150788391038} H1 14 0.0 1
8 {} {0.334113274809 0.177860724167 0.540986640836} O3 15 0.0 1
1 {} {0.93318676083 0.174974345682 0.601486013665} H2 16 0.0 1
8 {} {0.0838079731676 0.176948232416 0.215931618032} O4 17 0.0 1
1 {} {0.182843753399 0.173558699652 0.155834738669} H3 18 0.0 1
14 {} {0.84901533066 0.307790695331 0.565098968327} Si12 19 0.0 1
14 {} {0.849218160464 0.383879382223 0.938595392956} Si13 20 0.0 1
14 {} {0.0988106533978 0.308372136103 0.693564419325} Si14 21 0.0 1
14 {} {0.0996430015653 0.386563608625 0.813431025464} Si15 22 0.0 1
14 {} {0.849300596903 0.537433325555 0.947950564579} Si16 23 0.0 1
14 {} {0.100099043407 0.541758084996 0.824374498424} Si17 24 0.0 1
14 {} {0.850395345723 0.464011864353 0.562506837137} Si18 25 0.0 1
14 {} {0.845137800915 0.228707839975 0.942456704464} Si19 26 0.0 1
14 {} {0.0990867804622 0.465570183448 0.692038738166} Si20 27 0.0 1
14 {} {0.0952181032458 0.229632515798 0.815104885846} Si21 28 0.0 1
8 {} {0.363479250631 0.58908493474 0.0463941125333} O5 29 0.0 1
1 {} {0.262842283801 0.593457442164 0.105583986469} H4 30 0.0 1
8 {} {0.136351527247 0.601390478029 0.760392571872} O6 31 0.0 1
1 {} {0.0421324425427 0.622202447319 0.726188860102} H5 32 0.0 1
8 {} {0.333936837211 0.17703484856 0.0411003171699} O7 33 0.0 1
1 {} {0.933026128815 0.173675094911 0.101181971498} H6 34 0.0 1
8 {} {0.0841439533932 0.178775331251 0.714370757134} O8 35 0.0 1
1 {} {0.18359474759 0.175331371549 0.654481241071} H7 36 0.0 1
14 {} {0.348706080434 0.307306472613 0.0634175502381} Si22 37 0.0 1
14 {} {0.349234794133 0.385015918287 0.443335040385} Si23 38 0.0 1
14 {} {0.598674917858 0.307394836585 0.192502138805} Si24 39 0.0 1
14 {} {0.599693020249 0.383386351004 0.318632074245} Si25 40 0.0 1
14 {} {0.354465987194 0.539264572778 0.432466619749} Si26 41 0.0 1
14 {} {0.606493905834 0.538790472411 0.30977995737} Si27 42 0.0 1
14 {} {0.35129110892 0.458564639915 0.0675941800277} Si28 43 0.0 1
14 {} {0.345020828568 0.229281283087 0.441783878947} Si29 44 0.0 1
14 {} {0.600741974295 0.459208762302 0.194367772698} Si30 45 0.0 1
14 {} {0.595125834341 0.22898635061 0.314135256042} Si31 46 0.0 1
8 {} {0.853858950928 0.594058286227 0.529262892828} O9 47 0.0 1
1 {} {0.943642020922 0.620912872348 0.52178185461} H8 48 0.0 1
8 {} {0.613727658439 0.590626110685 0.21202025111} O10 49 0.0 1
1 {} {0.513521854991 0.593712886293 0.151485546323} H9 50 0.0 1
8 {} {0.833935648001 0.178147285075 0.541348006859} O11 51 0.0 1
1 {} {0.433238759648 0.174610952015 0.601173187168} H10 52 0.0 1
8 {} {0.584146090051 0.177218832447 0.215896443917} O12 53 0.0 1
1 {} {0.68309051933 0.173785874113 0.155731798272} H11 54 0.0 1
14 {} {0.348484974314 0.30759679404 0.564954586692} Si32 55 0.0 1
14 {} {0.349871072697 0.384033960259 0.939191492664} Si33 56 0.0 1
14 {} {0.598737062885 0.308062361132 0.692965277864} Si34 57 0.0 1
14 {} {0.599436094445 0.386075526281 0.812863216541} Si35 58 0.0 1
14 {} {0.347617501518 0.536648778189 0.950386503345} Si36 59 0.0 1
14 {} {0.59623551482 0.539784761022 0.824143251256} Si37 60 0.0 1
14 {} {0.349792120271 0.463738380418 0.563745945794} Si38 61 0.0 1
14 {} {0.34513616944 0.228701395189 0.942609306751} Si39 62 0.0 1
14 {} {0.600584762277 0.464579688483 0.691372045985} Si40 63 0.0 1
14 {} {0.595066232714 0.229434367197 0.81502939652} Si41 64 0.0 1
8 {} {0.861880962661 0.589826239617 0.0442370004666} O13 65 0.0 1
1 {} {0.76252091578 0.593795552548 0.104823342351} H12 66 0.0 1
8 {} {0.591335867847 0.596614938845 0.742590929879} O14 67 0.0 1
14 {} {0.607958867449 0.65926726646 0.738920203236} Si42 68 0.0 1
8 {} {0.834054406113 0.177074293913 0.0410177177045} O15 69 0.0 1
1 {} {0.432964156014 0.173693338128 0.101219356652} H13 70 0.0 1
8 {} {0.583984517928 0.178464864802 0.714598678697} O16 71 0.0 1
1 {} {0.683365434031 0.175172325327 0.654581017703} H14 72 0.0 1
7 {} {0.482130686331 0.687684310302 0.613969311097} N 73 0.0 1
1 {} {0.431889240092 0.753063653371 0.656051564504} H16 74 0.0 1
9 {} {0.804068854837 0.677670151636 0.719829553047} F4 75 0.0 1
9 {} {0.342555702637 0.67776806027 0.384691801983} F5 76 0.0 1
9 {} {0.548874686089 0.681469669571 0.869535942808} F3 77 0.0 1
9 {} {0.129579536425 0.669546842733 0.563141752527} F1 78 0.0 1
9 {} {0.420460120772 0.787922125437 0.676384667155} F2 79 0.0 1
9 {} {0.582680819344 0.718521756716 0.529122387116} 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
@data
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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