./iterations/neb0_image03_iter42.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848390993653 0.307095420975 0.062960953555} Si1 1 0.0 1
14 {} {0.849003950561 0.385146249141 0.444981642732} Si2 2 0.0 1
14 {} {0.098393349363 0.307015564991 0.192976626995} Si3 3 0.0 1
14 {} {0.0987283357997 0.383220967026 0.317723654308} Si4 4 0.0 1
14 {} {0.855682666897 0.541260750084 0.436992319201} Si5 5 0.0 1
14 {} {0.103905072457 0.53774510547 0.307737277723} Si6 6 0.0 1
14 {} {0.850469781058 0.459028926679 0.064212756128} Si7 7 0.0 1
14 {} {0.845152654954 0.229376834803 0.442227466228} Si8 8 0.0 1
14 {} {0.100060066711 0.4586653205 0.193577375321} Si9 9 0.0 1
14 {} {0.0950038989633 0.228598316337 0.31383949118} Si10 10 0.0 1
8 {} {0.355632522761 0.592679825609 0.522992373591} O1 11 0.0 1
14 {} {0.331765681272 0.657626369842 0.531027173418} Si11 12 0.0 1
8 {} {0.111219888778 0.58973125128 0.211868964222} O2 13 0.0 1
1 {} {0.0117645221905 0.593243792753 0.151274982819} H1 14 0.0 1
8 {} {0.334144103557 0.177857836144 0.54108616348} O3 15 0.0 1
1 {} {0.933192335091 0.174800399543 0.601490925803} H2 16 0.0 1
8 {} {0.0838025811129 0.176860101472 0.215993778101} O4 17 0.0 1
1 {} {0.182797198036 0.173383721129 0.155846126943} H3 18 0.0 1
14 {} {0.848862278245 0.307699844458 0.564525679683} Si12 19 0.0 1
14 {} {0.849077558818 0.383650954849 0.939283452903} Si13 20 0.0 1
14 {} {0.0989860854208 0.308240296233 0.693859973716} Si14 21 0.0 1
14 {} {0.0996380118876 0.386637176925 0.812177505838} Si15 22 0.0 1
14 {} {0.850000135867 0.537851397441 0.948339514574} Si16 23 0.0 1
14 {} {0.102363874108 0.542887931504 0.82271238429} Si17 24 0.0 1
14 {} {0.850211443194 0.464095938554 0.562884634613} Si18 25 0.0 1
14 {} {0.845102257418 0.228549611929 0.942774409901} Si19 26 0.0 1
14 {} {0.099136748465 0.465694966227 0.693742444864} Si20 27 0.0 1
14 {} {0.0952382064582 0.229376278826 0.8148474622} Si21 28 0.0 1
8 {} {0.362828134626 0.588599863704 0.0467534307782} O5 29 0.0 1
1 {} {0.262915055062 0.593670204567 0.105892238943} H4 30 0.0 1
8 {} {0.133640301962 0.598242602472 0.754507623332} O6 31 0.0 1
1 {} {0.0276524580608 0.621986780202 0.735474920386} H5 32 0.0 1
8 {} {0.333940937094 0.176910993075 0.0410441346174} O7 33 0.0 1
1 {} {0.933007258014 0.173483384488 0.101150751362} H6 34 0.0 1
8 {} {0.0841454795421 0.1785244921 0.714477170815} O8 35 0.0 1
1 {} {0.183575132454 0.1750406866 0.654490421175} H7 36 0.0 1
14 {} {0.348446853432 0.307094908944 0.0629866610694} Si22 37 0.0 1
14 {} {0.348681446622 0.385612446951 0.44511066188} Si23 38 0.0 1
14 {} {0.598393683606 0.307029849677 0.192907481505} Si24 39 0.0 1
14 {} {0.598942086252 0.383216785659 0.317784646074} Si25 40 0.0 1
14 {} {0.354702334854 0.539380550392 0.432763773652} Si26 41 0.0 1
14 {} {0.60616316722 0.53841323559 0.308350474463} Si27 42 0.0 1
14 {} {0.350177288133 0.458491826172 0.0660080421805} Si28 43 0.0 1
14 {} {0.345141350414 0.229195982273 0.442065571344} Si29 44 0.0 1
14 {} {0.600944597085 0.459037502884 0.194208693614} Si30 45 0.0 1
14 {} {0.595167367481 0.228723936458 0.313904273978} Si31 46 0.0 1
8 {} {0.853912701007 0.593441852245 0.526751192971} O9 47 0.0 1
1 {} {0.941077873288 0.622002431583 0.519400847971} H8 48 0.0 1
8 {} {0.61400837167 0.590182853857 0.211981313644} O10 49 0.0 1
1 {} {0.513295857001 0.593856883793 0.152630807385} H9 50 0.0 1
8 {} {0.833943056506 0.178104796861 0.541345391461} O11 51 0.0 1
1 {} {0.433329883577 0.17448171212 0.601254596865} H10 52 0.0 1
8 {} {0.584119790617 0.177037658043 0.215956721448} O12 53 0.0 1
1 {} {0.683055215839 0.173568854908 0.155767994914} H11 54 0.0 1
14 {} {0.348738252108 0.307785999469 0.564120203273} Si32 55 0.0 1
14 {} {0.349502897573 0.383712575377 0.93972061125} Si33 56 0.0 1
14 {} {0.598655016421 0.307988702979 0.69369751078} Si34 57 0.0 1
14 {} {0.598972378676 0.385962960918 0.812000934471} Si35 58 0.0 1
14 {} {0.348245657293 0.536689362206 0.95161015874} Si36 59 0.0 1
14 {} {0.596378217213 0.539213192203 0.824968007666} Si37 60 0.0 1
14 {} {0.348853719959 0.464485019112 0.562883689472} Si38 61 0.0 1
14 {} {0.345230824836 0.22850187941 0.942815731198} Si39 62 0.0 1
14 {} {0.599406313128 0.464313741304 0.692260641297} Si40 63 0.0 1
14 {} {0.595201882652 0.229300600462 0.81469709946} Si41 64 0.0 1
8 {} {0.861299676027 0.589631689414 0.0448734697208} O13 65 0.0 1
1 {} {0.761837788721 0.594264509808 0.105007190745} H12 66 0.0 1
8 {} {0.595654362877 0.594129586767 0.743743839357} O14 67 0.0 1
14 {} {0.595211368653 0.65882485909 0.74312105704} Si42 68 0.0 1
8 {} {0.83405245323 0.17695238081 0.0409504596952} O15 69 0.0 1
1 {} {0.432916106835 0.173491058309 0.101222751291} H13 70 0.0 1
8 {} {0.584045841224 0.178321208559 0.714735398525} O16 71 0.0 1
1 {} {0.683358272765 0.174936555713 0.654647154049} H14 72 0.0 1
7 {} {0.451244562104 0.68380191572 0.64375834284} N 73 0.0 1
1 {} {0.437182068491 0.725690892586 0.652382326649} H16 74 0.0 1
9 {} {0.794591695235 0.675163243057 0.720240584805} F4 75 0.0 1
9 {} {0.361487903328 0.679922108763 0.39470615753} F5 76 0.0 1
9 {} {0.561946208161 0.679864687507 0.879981946428} F3 77 0.0 1
9 {} {0.122447307684 0.668218673239 0.547304633025} F1 78 0.0 1
9 {} {0.455426866494 0.782203620319 0.639821928397} F2 79 0.0 1
9 {} {0.581221070053 0.767709059043 0.510052201757} 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