iterations/neb0_image05_iter21.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 {} {0.848640928551 0.307326453745 0.0630614409315} Si1 1 0.0 1
14 {} {0.849194831156 0.38517971771 0.444551849459} Si2 2 0.0 1
14 {} {0.0985675668407 0.307146500934 0.192668583348} Si3 3 0.0 1
14 {} {0.0986866821856 0.383299234674 0.3176827462} Si4 4 0.0 1
14 {} {0.85710158419 0.541606988263 0.436544828325} Si5 5 0.0 1
14 {} {0.102923363235 0.537341690691 0.30692222208} Si6 6 0.0 1
14 {} {0.847606254041 0.458638595303 0.0662011269291} Si7 7 0.0 1
14 {} {0.845078924707 0.229488003619 0.441986370317} Si8 8 0.0 1
14 {} {0.0992603131618 0.45841912165 0.192100303913} Si9 9 0.0 1
14 {} {0.0949363574421 0.228730548976 0.314080655846} Si10 10 0.0 1
8 {} {0.354780288447 0.593958270647 0.519639577011} O1 11 0.0 1
14 {} {0.32842467709 0.657409744087 0.522630975777} Si11 12 0.0 1
8 {} {0.112001421657 0.589729705014 0.211107632428} O2 13 0.0 1
1 {} {0.0125496333393 0.593590350633 0.150729151021} H1 14 0.0 1
8 {} {0.334045702396 0.177896312939 0.540961634107} O3 15 0.0 1
1 {} {0.933178107341 0.174936364194 0.601479266959} H2 16 0.0 1
8 {} {0.0837611533475 0.177031558484 0.215924427688} O4 17 0.0 1
1 {} {0.18286704611 0.173527014576 0.155836857285} H3 18 0.0 1
14 {} {0.848994337436 0.307818322717 0.564768072012} Si12 19 0.0 1
14 {} {0.849227594352 0.383971762783 0.939159113236} Si13 20 0.0 1
14 {} {0.0987642856034 0.308482468565 0.693967675062} Si14 21 0.0 1
14 {} {0.0997391799389 0.386660487514 0.812568220057} Si15 22 0.0 1
14 {} {0.848580118804 0.537053580853 0.949033720651} Si16 23 0.0 1
14 {} {0.0989336188664 0.541883177337 0.824553365409} Si17 24 0.0 1
14 {} {0.850498734102 0.464015787497 0.561861353231} Si18 25 0.0 1
14 {} {0.845124133334 0.228701539225 0.942490898129} Si19 26 0.0 1
14 {} {0.0993928000874 0.464617604312 0.690994919452} Si20 27 0.0 1
14 {} {0.0952059204101 0.229689033051 0.815041952314} Si21 28 0.0 1
8 {} {0.362683408664 0.589006869727 0.0463835013804} O5 29 0.0 1
1 {} {0.262580337235 0.593569086231 0.105891368104} H4 30 0.0 1
8 {} {0.128121577104 0.600588969876 0.762576300493} O6 31 0.0 1
1 {} {0.0496740712372 0.624482921394 0.722105727144} H5 32 0.0 1
8 {} {0.333900975403 0.177123452489 0.0411184898882} O7 33 0.0 1
1 {} {0.933053247305 0.173654273044 0.10120406424} H6 34 0.0 1
8 {} {0.0841033155769 0.178905314166 0.714348182582} O8 35 0.0 1
1 {} {0.18361915639 0.175327787158 0.654480395926} H7 36 0.0 1
14 {} {0.348645458022 0.307319381005 0.0631394260463} Si22 37 0.0 1
14 {} {0.349340155159 0.384785491593 0.443823746283} Si23 38 0.0 1
14 {} {0.598706398778 0.30744501278 0.19266553079} Si24 39 0.0 1
14 {} {0.599692077588 0.383571193052 0.317936503833} Si25 40 0.0 1
14 {} {0.353107368767 0.539361698588 0.432840314321} Si26 41 0.0 1
14 {} {0.606643693 0.539060243664 0.309683727929} Si27 42 0.0 1
14 {} {0.351799161645 0.458574897776 0.0675155673015} Si28 43 0.0 1
14 {} {0.345005604948 0.229232965169 0.441793719248} Si29 44 0.0 1
14 {} {0.600780337644 0.459497079951 0.195863614994} Si30 45 0.0 1
14 {} {0.595090018182 0.228960291445 0.314128177149} Si31 46 0.0 1
8 {} {0.855515531913 0.593899218246 0.529125608823} O9 47 0.0 1
1 {} {0.945614899359 0.620977341853 0.524387258848} H8 48 0.0 1
8 {} {0.614057247137 0.590451771804 0.211131684077} O10 49 0.0 1
1 {} {0.513885894188 0.594013209036 0.150904853739} H9 50 0.0 1
8 {} {0.833879031562 0.178218796233 0.541326578614} O11 51 0.0 1
1 {} {0.433188604847 0.174550009084 0.601182297791} H10 52 0.0 1
8 {} {0.584111485816 0.177294311334 0.215860407375} O12 53 0.0 1
1 {} {0.683122896754 0.173748778292 0.155698398091} H11 54 0.0 1
14 {} {0.348425519147 0.307554166191 0.564722271785} Si32 55 0.0 1
14 {} {0.34995921504 0.38404313668 0.939618062549} Si33 56 0.0 1
14 {} {0.598712771933 0.308062314355 0.693250101354} Si34 57 0.0 1
14 {} {0.599525636546 0.386054071126 0.812196046415} Si35 58 0.0 1
14 {} {0.350159369391 0.536762491543 0.950497037896} Si36 59 0.0 1
14 {} {0.59782802192 0.539919369114 0.824349511353} Si37 60 0.0 1
14 {} {0.350375780854 0.463216105538 0.563056003068} Si38 61 0.0 1
14 {} {0.345106905796 0.228699696477 0.942623711296} Si39 62 0.0 1
14 {} {0.600694732804 0.464498215733 0.691475388789} Si40 63 0.0 1
14 {} {0.595052245792 0.229449101703 0.814988002641} Si41 64 0.0 1
8 {} {0.862328204354 0.589643136588 0.0440696855233} O13 65 0.0 1
1 {} {0.763128014343 0.593662498682 0.104479077749} H12 66 0.0 1
8 {} {0.5913619403 0.595861525436 0.742499548987} O14 67 0.0 1
14 {} {0.605863749711 0.659869912788 0.741262710235} Si42 68 0.0 1
8 {} {0.834015853788 0.177150041837 0.0410394547019} O15 69 0.0 1
1 {} {0.433009693138 0.173665696701 0.10121218846} H13 70 0.0 1
8 {} {0.583927984885 0.178566173265 0.714582184047} O16 71 0.0 1
1 {} {0.68336425488 0.175163213435 0.654570008432} H14 72 0.0 1
7 {} {0.473628816227 0.685682843357 0.623588407886} N 73 0.0 1
1 {} {0.437798678769 0.74795738311 0.650342714244} H16 74 0.0 1
9 {} {0.804806920417 0.677382948846 0.720022053429} F4 75 0.0 1
9 {} {0.341936001151 0.677869758295 0.383669912423} F5 76 0.0 1
9 {} {0.548924214511 0.680957730332 0.87511945095} F3 77 0.0 1
9 {} {0.125848163624 0.6683125866 0.565804155985} F1 78 0.0 1
9 {} {0.425463189957 0.789150426403 0.67237857753} F2 79 0.0 1
9 {} {0.576809269561 0.723509462742 0.517170658144} 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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@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