./iterations/neb0_image05_iter18.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 {} {0.848649250777 0.307332719216 0.0629982677904} Si1 1 0.0 1
14 {} {0.849189243046 0.385192516394 0.444551361236} Si2 2 0.0 1
14 {} {0.098555729861 0.30716589833 0.192702475051} Si3 3 0.0 1
14 {} {0.0987518003114 0.383289459767 0.317712802421} Si4 4 0.0 1
14 {} {0.857255620179 0.541621169044 0.436497643715} Si5 5 0.0 1
14 {} {0.102949878227 0.537370814909 0.306777311567} Si6 6 0.0 1
14 {} {0.847670351172 0.458638922721 0.066123517902} Si7 7 0.0 1
14 {} {0.845044199516 0.229475675919 0.442014199597} Si8 8 0.0 1
14 {} {0.0992274517469 0.458400771444 0.192259624546} Si9 9 0.0 1
14 {} {0.0949238259662 0.228731503777 0.314049438277} Si10 10 0.0 1
8 {} {0.350898335871 0.592898959939 0.521542954315} O1 11 0.0 1
14 {} {0.33257412496 0.657466272067 0.522465544759} Si11 12 0.0 1
8 {} {0.112212318856 0.589650059867 0.210995401783} O2 13 0.0 1
1 {} {0.0124724667152 0.593662836565 0.150667742332} H1 14 0.0 1
8 {} {0.334046960965 0.177896600259 0.540960354341} O3 15 0.0 1
1 {} {0.933145701828 0.174930046876 0.601479103239} H2 16 0.0 1
8 {} {0.0837964955932 0.177056021655 0.215944130777} O4 17 0.0 1
1 {} {0.182835584584 0.173523268832 0.15584845687} H3 18 0.0 1
14 {} {0.84896955772 0.307828965568 0.56472477762} Si12 19 0.0 1
14 {} {0.849233413796 0.383956066738 0.939107016489} Si13 20 0.0 1
14 {} {0.0987535347982 0.308514792448 0.693981948173} Si14 21 0.0 1
14 {} {0.0997791897474 0.38674891101 0.812527355741} Si15 22 0.0 1
14 {} {0.84954511068 0.537041849572 0.94931015889} Si16 23 0.0 1
14 {} {0.09915007313 0.54069165282 0.824970384799} Si17 24 0.0 1
14 {} {0.850568802439 0.464055213383 0.561759503918} Si18 25 0.0 1
14 {} {0.845084555562 0.228697799985 0.942538113743} Si19 26 0.0 1
14 {} {0.0996297735801 0.464767074132 0.691090271173} Si20 27 0.0 1
14 {} {0.0951693871794 0.229691426041 0.815032073118} Si21 28 0.0 1
8 {} {0.362484095744 0.589045047583 0.046346383392} O5 29 0.0 1
1 {} {0.262381706588 0.59361845991 0.10620238078} H4 30 0.0 1
8 {} {0.12521194315 0.59954822725 0.763703102968} O6 31 0.0 1
1 {} {0.0506257445204 0.626430079328 0.719487407931} H5 32 0.0 1
8 {} {0.333934881118 0.177151970874 0.0411117480363} O7 33 0.0 1
1 {} {0.933024075913 0.173655639377 0.101212062326} H6 34 0.0 1
8 {} {0.0841382913486 0.178942097356 0.714367484853} O8 35 0.0 1
1 {} {0.183596214676 0.175330989346 0.654487079756} H7 36 0.0 1
14 {} {0.348618900919 0.307328709095 0.0630901998474} Si22 37 0.0 1
14 {} {0.349367162526 0.384747457467 0.44384599501} Si23 38 0.0 1
14 {} {0.598698193929 0.307440834204 0.192657918467} Si24 39 0.0 1
14 {} {0.599649939311 0.383589198838 0.317830833736} Si25 40 0.0 1
14 {} {0.352691110068 0.539121848468 0.432973566859} Si26 41 0.0 1
14 {} {0.606438164131 0.539358127843 0.310010950748} Si27 42 0.0 1
14 {} {0.351741412725 0.458512532227 0.0674678232141} Si28 43 0.0 1
14 {} {0.344970414378 0.229214700591 0.441842636355} Si29 44 0.0 1
14 {} {0.600761695708 0.459663324326 0.196237350855} Si30 45 0.0 1
14 {} {0.595051241125 0.228946590611 0.314085447903} Si31 46 0.0 1
8 {} {0.856115451531 0.593815566679 0.529157127648} O9 47 0.0 1
1 {} {0.946401282456 0.621151287505 0.525576569648} H8 48 0.0 1
8 {} {0.614771767048 0.590289475976 0.210448943337} O10 49 0.0 1
1 {} {0.513813521439 0.59412974746 0.150715989016} H9 50 0.0 1
8 {} {0.833896715897 0.178232129085 0.541324051166} O11 51 0.0 1
1 {} {0.433137936977 0.174540338278 0.601190256278} H10 52 0.0 1
8 {} {0.584138849735 0.177304422675 0.215859340127} O12 53 0.0 1
1 {} {0.683103195849 0.173742812717 0.155693986263} H11 54 0.0 1
14 {} {0.348415796899 0.307546744504 0.564683014779} Si32 55 0.0 1
14 {} {0.349985896864 0.384018198106 0.939529778743} Si33 56 0.0 1
14 {} {0.59868432215 0.308070868404 0.693285445117} Si34 57 0.0 1
14 {} {0.599541512635 0.386046786607 0.812198356699} Si35 58 0.0 1
14 {} {0.350562330759 0.53679114284 0.950836415105} Si36 59 0.0 1
14 {} {0.598345934573 0.540040444986 0.823563369715} Si37 60 0.0 1
14 {} {0.350395910381 0.463144095033 0.562752603633} Si38 61 0.0 1
14 {} {0.345081606169 0.228696467631 0.942658470221} Si39 62 0.0 1
14 {} {0.600638621682 0.46442976462 0.691408523045} Si40 63 0.0 1
14 {} {0.595021269318 0.229450384867 0.814969753845} Si41 64 0.0 1
8 {} {0.862398875717 0.589641874929 0.0439402432702} O13 65 0.0 1
1 {} {0.762902930748 0.593666258511 0.1047585077} H12 66 0.0 1
8 {} {0.59177163016 0.595665081198 0.742376007116} O14 67 0.0 1
14 {} {0.604835955767 0.659937457638 0.742257403307} Si42 68 0.0 1
8 {} {0.834055193659 0.177170584102 0.0410300519402} O15 69 0.0 1
1 {} {0.432995662348 0.173661717094 0.101207240038} H13 70 0.0 1
8 {} {0.583952721584 0.178596750909 0.714601592279} O16 71 0.0 1
1 {} {0.683326808329 0.175168475102 0.654577334062} H14 72 0.0 1
7 {} {0.469301926664 0.686316684093 0.628323710548} N 73 0.0 1
1 {} {0.440372997422 0.748422650147 0.649755440323} H16 74 0.0 1
9 {} {0.803117812888 0.67703836154 0.720340336262} F4 75 0.0 1
9 {} {0.340582491555 0.679024358313 0.384891851856} F5 76 0.0 1
9 {} {0.549327516332 0.680879454287 0.876073508571} F3 77 0.0 1
9 {} {0.130748194815 0.66768593299 0.564895227668} F1 78 0.0 1
9 {} {0.4287643447 0.785692486043 0.667683425636} F2 79 0.0 1
9 {} {0.572067758069 0.726482402688 0.514095135842} 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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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