iterations/neb0_image05_iter49.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 {} {0.848665943166 0.307395018615 0.0635688674271} Si1 1 0.0 1
14 {} {0.849409265605 0.385164452133 0.444034526712} Si2 2 0.0 1
14 {} {0.0986318939226 0.307266666335 0.192384702064} Si3 3 0.0 1
14 {} {0.0987505982971 0.383441309863 0.318183954951} Si4 4 0.0 1
14 {} {0.855323154028 0.540545091878 0.436554726908} Si5 5 0.0 1
14 {} {0.102590124644 0.53737268443 0.307613858912} Si6 6 0.0 1
14 {} {0.849621437952 0.458961238972 0.0649181930722} Si7 7 0.0 1
14 {} {0.845129025128 0.229527025656 0.442002475165} Si8 8 0.0 1
14 {} {0.0993824491518 0.458568606358 0.191685787907} Si9 9 0.0 1
14 {} {0.0949798178167 0.228769539831 0.314087544392} Si10 10 0.0 1
8 {} {0.351906879367 0.591935282159 0.520390182763} O1 11 0.0 1
14 {} {0.328458434958 0.655372133211 0.517328904569} Si11 12 0.0 1
8 {} {0.111271219593 0.590180651685 0.212447196175} O2 13 0.0 1
1 {} {0.0122997073956 0.593117929839 0.151162790648} H1 14 0.0 1
8 {} {0.334317584457 0.177922888734 0.540824460274} O3 15 0.0 1
1 {} {0.933217077707 0.175075843466 0.601516948347} H2 16 0.0 1
8 {} {0.084012118965 0.176936143462 0.216134824121} O4 17 0.0 1
1 {} {0.182844148449 0.173658069929 0.155800309577} H3 18 0.0 1
14 {} {0.84906962394 0.307870768972 0.565221860427} Si12 19 0.0 1
14 {} {0.849275859347 0.383879273617 0.9384146524} Si13 20 0.0 1
14 {} {0.0990412835407 0.308572472193 0.693358059598} Si14 21 0.0 1
14 {} {0.0997038500831 0.386887685643 0.813226636545} Si15 22 0.0 1
14 {} {0.849862000485 0.538109760616 0.947084419559} Si16 23 0.0 1
14 {} {0.103853679735 0.541876238143 0.824543910908} Si17 24 0.0 1
14 {} {0.850532963845 0.463811815093 0.563623998615} Si18 25 0.0 1
14 {} {0.845056318927 0.228744766478 0.942523161478} Si19 26 0.0 1
14 {} {0.0990368673881 0.465848173931 0.692447565957} Si20 27 0.0 1
14 {} {0.0952197305687 0.229646483775 0.815130890562} Si21 28 0.0 1
8 {} {0.363305959438 0.58914554954 0.0462258348794} O5 29 0.0 1
1 {} {0.263267110277 0.593485863511 0.10569671591} H4 30 0.0 1
8 {} {0.137868438496 0.60075031028 0.758845308359} O6 31 0.0 1
1 {} {0.0366286653877 0.620438601246 0.729851461487} H5 32 0.0 1
8 {} {0.334145526607 0.177024872761 0.0409301043651} O7 33 0.0 1
1 {} {0.933024264066 0.173768769627 0.101191390709} H6 34 0.0 1
8 {} {0.0843796884145 0.178729333849 0.714605228352} O8 35 0.0 1
1 {} {0.183615801465 0.17541534797 0.654444366896} H7 36 0.0 1
14 {} {0.348739838898 0.307414557872 0.063602530113} Si22 37 0.0 1
14 {} {0.348819327876 0.385359664063 0.443622183033} Si23 38 0.0 1
14 {} {0.598692176772 0.307422621862 0.19242699481} Si24 39 0.0 1
14 {} {0.599531901396 0.383569730145 0.318604790353} Si25 40 0.0 1
14 {} {0.354139346761 0.53748477257 0.430844921533} Si26 41 0.0 1
14 {} {0.60715427282 0.538367339324 0.308807501735} Si27 42 0.0 1
14 {} {0.350874423512 0.458338819782 0.0676977005241} Si28 43 0.0 1
14 {} {0.345027542673 0.229393340619 0.441828009491} Si29 44 0.0 1
14 {} {0.601284488274 0.45912315531 0.193245145066} Si30 45 0.0 1
14 {} {0.595093496167 0.228984722171 0.314210409276} Si31 46 0.0 1
8 {} {0.851911898693 0.593565209342 0.528951172906} O9 47 0.0 1
1 {} {0.94106203191 0.620819617284 0.51864263757} H8 48 0.0 1
8 {} {0.613334624721 0.590826390683 0.212920727409} O10 49 0.0 1
1 {} {0.513313356025 0.593379716138 0.152209518096} H9 50 0.0 1
8 {} {0.834143742895 0.178130617342 0.541165471573} O11 51 0.0 1
1 {} {0.433312128058 0.17475857443 0.60117662228} H10 52 0.0 1
8 {} {0.584316454018 0.177207586137 0.216105281206} O12 53 0.0 1
1 {} {0.683096679543 0.17390787898 0.155739409097} H11 54 0.0 1
14 {} {0.34863925779 0.30788130874 0.56481631259} Si32 55 0.0 1
14 {} {0.349680412781 0.383994939814 0.939003124231} Si33 56 0.0 1
14 {} {0.598717414539 0.308219981915 0.692856047603} Si34 57 0.0 1
14 {} {0.59924252138 0.386144664793 0.813064247239} Si35 58 0.0 1
14 {} {0.349251523404 0.536460307962 0.951497139444} Si36 59 0.0 1
14 {} {0.59604701468 0.539712390315 0.823939205401} Si37 60 0.0 1
14 {} {0.349021401784 0.463542565989 0.564638898949} Si38 61 0.0 1
14 {} {0.345170803964 0.228729541921 0.942643338647} Si39 62 0.0 1
14 {} {0.600017330671 0.464473790278 0.690924639381} Si40 63 0.0 1
14 {} {0.595038104969 0.229486341887 0.814952971858} Si41 64 0.0 1
8 {} {0.860942072943 0.590253216792 0.0441453140203} O13 65 0.0 1
1 {} {0.761925366227 0.593808062871 0.10518800764} H12 66 0.0 1
8 {} {0.589779198445 0.595763966146 0.741139622849} O14 67 0.0 1
14 {} {0.60851203825 0.659062847235 0.735889178948} Si42 68 0.0 1
8 {} {0.834218965286 0.177052207311 0.040824972355} O15 69 0.0 1
1 {} {0.432966109928 0.17379424791 0.101281355183} H13 70 0.0 1
8 {} {0.584219887245 0.178440625215 0.714816002766} O16 71 0.0 1
1 {} {0.683395347215 0.175256354708 0.654563262694} H14 72 0.0 1
7 {} {0.480682452354 0.685757230913 0.61566885844} N 73 0.0 1
1 {} {0.424164184354 0.754356884684 0.661604316407} H16 74 0.0 1
9 {} {0.805161580355 0.67834653053 0.717697029248} F4 75 0.0 1
9 {} {0.341863337681 0.679831401132 0.382852958689} F5 76 0.0 1
9 {} {0.543843090673 0.683672482573 0.862851633274} F3 77 0.0 1
9 {} {0.134865711672 0.670897843283 0.562058254739} F1 78 0.0 1
9 {} {0.415104470367 0.791660868136 0.681487354221} F2 79 0.0 1
9 {} {0.602026753456 0.714562731443 0.534040432768} 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
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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