iterations/neb0_image08_iter71.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849459424269 0.30768383652 0.0629806256596} Si1 1 0.0 1
14 {} {0.849749663109 0.385225840395 0.444663436687} Si2 2 0.0 1
14 {} {0.0995112001128 0.307473241266 0.193040168679} Si3 3 0.0 1
14 {} {0.0998170226007 0.383510103493 0.318629961683} Si4 4 0.0 1
14 {} {0.860260522729 0.541718018733 0.439021394776} Si5 5 0.0 1
14 {} {0.106410971212 0.538415259336 0.306214506978} Si6 6 0.0 1
14 {} {0.851565266167 0.458649984074 0.0654744405108} Si7 7 0.0 1
14 {} {0.84557384749 0.229690215184 0.442234224873} Si8 8 0.0 1
14 {} {0.100858706755 0.458760044385 0.194295730066} Si9 9 0.0 1
14 {} {0.095481822929 0.228965382512 0.313856853748} Si10 10 0.0 1
8 {} {0.362456598089 0.595226456653 0.517716629856} O1 11 0.0 1
14 {} {0.35389024507 0.662201310692 0.516660750184} Si11 12 0.0 1
8 {} {0.111559751329 0.589701448371 0.209039370708} O2 13 0.0 1
1 {} {0.01098667055 0.593649210154 0.149227145696} H1 14 0.0 1
8 {} {0.334605891157 0.178561309281 0.540803607478} O3 15 0.0 1
1 {} {0.933579719481 0.175055365983 0.601180149786} H2 16 0.0 1
8 {} {0.0844038920083 0.177272021057 0.216016263954} O4 17 0.0 1
1 {} {0.183342085196 0.173682589923 0.155800812468} H3 18 0.0 1
14 {} {0.849694291607 0.307971639993 0.565028087246} Si12 19 0.0 1
14 {} {0.850497805339 0.384162918433 0.938384025073} Si13 20 0.0 1
14 {} {0.0999137576836 0.309232232251 0.694010346442} Si14 21 0.0 1
14 {} {0.100392376123 0.387793634205 0.811897489376} Si15 22 0.0 1
14 {} {0.850702640231 0.537596784298 0.950914850701} Si16 23 0.0 1
14 {} {0.102712530979 0.543075551972 0.823529818932} Si17 24 0.0 1
14 {} {0.850829525826 0.464095639807 0.561770086042} Si18 25 0.0 1
14 {} {0.845678280211 0.228983955121 0.942655548317} Si19 26 0.0 1
14 {} {0.100397443276 0.466820421133 0.692188371228} Si20 27 0.0 1
14 {} {0.0958966358246 0.230205310732 0.814759828919} Si21 28 0.0 1
8 {} {0.364308709427 0.588772638056 0.0477860981424} O5 29 0.0 1
1 {} {0.263107643899 0.594287310698 0.106365750593} H4 30 0.0 1
8 {} {0.127975367659 0.603003065364 0.776216711842} O6 31 0.0 1
1 {} {0.091137581848 0.623550760391 0.702950292565} H5 32 0.0 1
8 {} {0.334444963991 0.177389172005 0.0410787531229} O7 33 0.0 1
1 {} {0.933549742262 0.173787012776 0.101018568889} H6 34 0.0 1
8 {} {0.0846418624577 0.179514234126 0.714138221457} O8 35 0.0 1
1 {} {0.184149358739 0.175744492597 0.654305119441} H7 36 0.0 1
14 {} {0.349234632594 0.307514482838 0.0628684357078} Si22 37 0.0 1
14 {} {0.349647541615 0.386123597816 0.44471561483} Si23 38 0.0 1
14 {} {0.599122983505 0.307842259871 0.193056972848} Si24 39 0.0 1
14 {} {0.599750740868 0.383918042048 0.318687704657} Si25 40 0.0 1
14 {} {0.357876191614 0.542494264989 0.435433428488} Si26 41 0.0 1
14 {} {0.610132751166 0.539432560707 0.307724973644} Si27 42 0.0 1
14 {} {0.352197915914 0.458168710229 0.0680476560957} Si28 43 0.0 1
14 {} {0.345439219718 0.229930791296 0.442067260974} Si29 44 0.0 1
14 {} {0.603548765076 0.459376252405 0.194869644635} Si30 45 0.0 1
14 {} {0.595503360823 0.229263668581 0.313892357058} Si31 46 0.0 1
8 {} {0.870503514271 0.591255770959 0.535776483729} O9 47 0.0 1
1 {} {0.940630477428 0.623406868937 0.520643076377} H8 48 0.0 1
8 {} {0.61648505227 0.590764931751 0.210751867679} O10 49 0.0 1
1 {} {0.514142118832 0.595020667235 0.152584757488} H9 50 0.0 1
8 {} {0.834407505402 0.178293292663 0.540927681216} O11 51 0.0 1
1 {} {0.433893651841 0.174842746188 0.600745587935} H10 52 0.0 1
8 {} {0.584650822914 0.177619617816 0.215861134415} O12 53 0.0 1
1 {} {0.683631461393 0.174032524558 0.155673488658} H11 54 0.0 1
14 {} {0.349191626444 0.308475631094 0.564229510905} Si32 55 0.0 1
14 {} {0.349883443603 0.384142254953 0.939210149421} Si33 56 0.0 1
14 {} {0.598989479629 0.30845377145 0.693533009137} Si34 57 0.0 1
14 {} {0.599812556664 0.386539973795 0.812433542729} Si35 58 0.0 1
14 {} {0.351729730615 0.536555740837 0.953855714173} Si36 59 0.0 1
14 {} {0.598691013691 0.540945017109 0.821770420612} Si37 60 0.0 1
14 {} {0.350296903765 0.465257087729 0.5616973222} Si38 61 0.0 1
14 {} {0.345758760532 0.228889902177 0.942747993426} Si39 62 0.0 1
14 {} {0.600185679529 0.464910517097 0.691881947862} Si40 63 0.0 1
14 {} {0.595550914776 0.229663814302 0.814584212208} Si41 64 0.0 1
8 {} {0.860823187176 0.589857425467 0.0450307407347} O13 65 0.0 1
1 {} {0.761012951057 0.594738054589 0.105565981167} H12 66 0.0 1
8 {} {0.593588045907 0.596440289662 0.746404515987} O14 67 0.0 1
14 {} {0.587542892735 0.661938207162 0.747765105825} Si42 68 0.0 1
8 {} {0.834600461335 0.177403576576 0.0408268501338} O15 69 0.0 1
1 {} {0.43349344351 0.173888282962 0.1012336269} H13 70 0.0 1
8 {} {0.584661639096 0.178773766151 0.714504924305} O16 71 0.0 1
1 {} {0.6839826937 0.175259633553 0.654418373845} H14 72 0.0 1
7 {} {0.43511569948 0.68818877651 0.653744454068} N 73 0.0 1
1 {} {0.430313177361 0.753936793312 0.661319402773} H16 74 0.0 1
9 {} {0.781326706431 0.680560375822 0.716202774931} F4 75 0.0 1
9 {} {0.275562104942 0.681721057618 0.385247968325} F5 76 0.0 1
9 {} {0.552108125997 0.678020056161 0.888033742841} F3 77 0.0 1
9 {} {0.140450880502 0.661913720113 0.573457037233} F1 78 0.0 1
9 {} {0.435820606742 0.793457244684 0.659704429417} F2 79 0.0 1
9 {} {0.561207485087 0.673773876502 0.464665421545} 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
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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