./iterations/neb0_image09_iter7.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849595658757 0.308103751175 0.0622496333006} Si1 1 0.0 1
14 {} {0.850316055234 0.385400434117 0.444201322312} Si2 2 0.0 1
14 {} {0.0995300421842 0.30776261097 0.192302059989} Si3 3 0.0 1
14 {} {0.0998129670097 0.383667387251 0.317597353648} Si4 4 0.0 1
14 {} {0.860688085734 0.543227265949 0.439916220433} Si5 5 0.0 1
14 {} {0.102980654678 0.537741390523 0.304367049172} Si6 6 0.0 1
14 {} {0.846705216642 0.45929054238 0.066796109838} Si7 7 0.0 1
14 {} {0.845996016605 0.23016859399 0.442262689511} Si8 8 0.0 1
14 {} {0.0992684093986 0.458695937821 0.191839961374} Si9 9 0.0 1
14 {} {0.0957130485742 0.229365993262 0.313590433239} Si10 10 0.0 1
8 {} {0.318058887379 0.589119165338 0.531162594713} O1 11 0.0 1
14 {} {0.345672369122 0.655480583838 0.519945305377} Si11 12 0.0 1
8 {} {0.11320381828 0.589678800818 0.208204405187} O2 13 0.0 1
1 {} {0.0131865304774 0.594477448369 0.148498146456} H1 14 0.0 1
8 {} {0.334866968116 0.178116088671 0.540185855922} O3 15 0.0 1
1 {} {0.933731788419 0.175404819009 0.600895640104} H2 16 0.0 1
8 {} {0.0845917459006 0.177599784307 0.215946321922} O4 17 0.0 1
1 {} {0.183555006429 0.174051866292 0.155811389046} H3 18 0.0 1
14 {} {0.850378117393 0.308404897659 0.565140153481} Si12 19 0.0 1
14 {} {0.849443049415 0.384888998538 0.938918388825} Si13 20 0.0 1
14 {} {0.0999117735366 0.309818362494 0.694945574837} Si14 21 0.0 1
14 {} {0.100848131228 0.388547372809 0.813239753548} Si15 22 0.0 1
14 {} {0.852986928945 0.537772262406 0.950812291197} Si16 23 0.0 1
14 {} {0.104549274817 0.543063198162 0.820383599764} Si17 24 0.0 1
14 {} {0.851625026781 0.4645185044 0.560002693505} Si18 25 0.0 1
14 {} {0.845977255217 0.2294043785 0.942474144937} Si19 26 0.0 1
14 {} {0.101519101176 0.466727378932 0.69021712949} Si20 27 0.0 1
14 {} {0.0961771498075 0.230660102971 0.814920023761} Si21 28 0.0 1
8 {} {0.36369372763 0.589702159416 0.0467588677056} O5 29 0.0 1
1 {} {0.263469013809 0.594250315913 0.107151389542} H4 30 0.0 1
8 {} {0.109413454186 0.603498725253 0.781060775074} O6 31 0.0 1
1 {} {0.108771513132 0.627369055352 0.706360684364} H5 32 0.0 1
8 {} {0.334938690782 0.177952812772 0.0410396268649} O7 33 0.0 1
1 {} {0.933878344606 0.174267561133 0.100988900303} H6 34 0.0 1
8 {} {0.0851314076381 0.18015335438 0.713810714429} O8 35 0.0 1
1 {} {0.184610694169 0.176268041173 0.654031575113} H7 36 0.0 1
14 {} {0.349723306965 0.308145967217 0.0624231229913} Si22 37 0.0 1
14 {} {0.350437069104 0.384639576601 0.443368585444} Si23 38 0.0 1
14 {} {0.599757512623 0.308384817132 0.192353271081} Si24 39 0.0 1
14 {} {0.600829323214 0.384415231177 0.317821694329} Si25 40 0.0 1
14 {} {0.34884399321 0.539902954869 0.436002730128} Si26 41 0.0 1
14 {} {0.606306039534 0.543545886876 0.314342961869} Si27 42 0.0 1
14 {} {0.354734266794 0.45901490983 0.0692668945221} Si28 43 0.0 1
14 {} {0.345503357484 0.229753594539 0.442149281698} Si29 44 0.0 1
14 {} {0.602347621506 0.462126088882 0.201057239105} Si30 45 0.0 1
14 {} {0.595798251685 0.229948237946 0.313885628026} Si31 46 0.0 1
8 {} {0.874898366244 0.591008877296 0.541112314031} O9 47 0.0 1
1 {} {0.954520146685 0.621594314688 0.537130946687} H8 48 0.0 1
8 {} {0.618270379373 0.591313323019 0.207743481988} O10 49 0.0 1
1 {} {0.515522388695 0.595906354328 0.150274565731} H9 50 0.0 1
8 {} {0.834588491266 0.178681104814 0.540694356778} O11 51 0.0 1
1 {} {0.433798461936 0.174776439762 0.600500029512} H10 52 0.0 1
8 {} {0.585069429293 0.178287541154 0.215910810884} O12 53 0.0 1
1 {} {0.684059935263 0.174633982657 0.155817338145} H11 54 0.0 1
14 {} {0.349074424427 0.307885172593 0.564867001875} Si32 55 0.0 1
14 {} {0.351734054045 0.385044853586 0.939588165965} Si33 56 0.0 1
14 {} {0.599571842512 0.308858033554 0.693514205287} Si34 57 0.0 1
14 {} {0.600485190825 0.387025921882 0.811833020835} Si35 58 0.0 1
14 {} {0.354613826373 0.537243060872 0.953741552473} Si36 59 0.0 1
14 {} {0.60109069716 0.541775607946 0.818314942076} Si37 60 0.0 1
14 {} {0.35153679178 0.463074031066 0.560370305074} Si38 61 0.0 1
14 {} {0.346198249445 0.229443616513 0.942668308876} Si39 62 0.0 1
14 {} {0.601600706447 0.465136900168 0.690311150828} Si40 63 0.0 1
14 {} {0.596000883057 0.230155189651 0.81460547913} Si41 64 0.0 1
8 {} {0.861992601082 0.590347971162 0.0435879433559} O13 65 0.0 1
1 {} {0.763311831766 0.594370909724 0.105759448246} H12 66 0.0 1
8 {} {0.595618641562 0.597261175378 0.742757328634} O14 67 0.0 1
14 {} {0.592583714916 0.662805523193 0.741346468699} Si42 68 0.0 1
8 {} {0.834913228141 0.177918947576 0.0408585113368} O15 69 0.0 1
1 {} {0.43394607425 0.174431777243 0.101164494757} H13 70 0.0 1
8 {} {0.584790665298 0.179376138159 0.714262178486} O16 71 0.0 1
1 {} {0.684093225936 0.175837585612 0.65422293635} H14 72 0.0 1
7 {} {0.454418720915 0.687856128034 0.636344920223} N 73 0.0 1
1 {} {0.441553652538 0.752440316334 0.646616119133} H16 74 0.0 1
9 {} {0.789533373395 0.680926350066 0.721952790059} F4 75 0.0 1
9 {} {0.27317121769 0.682725337033 0.395590918208} F5 76 0.0 1
9 {} {0.53967519038 0.68019573025 0.877862812939} F3 77 0.0 1
9 {} {0.141067390568 0.662803646537 0.587380928228} F1 78 0.0 1
9 {} {0.436888281124 0.790349909767 0.662160495796} F2 79 0.0 1
9 {} {0.546773941968 0.658445327637 0.452684876866} 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
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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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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