iterations/neb0_image02_iter16.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848050309146 0.306857021112 0.0632016468588} Si1 1 0.0 1
14 {} {0.848395942215 0.385072227301 0.444710474371} Si2 2 0.0 1
14 {} {0.09790474009 0.306834356064 0.193132902964} Si3 3 0.0 1
14 {} {0.0982483618715 0.383023736249 0.317945610535} Si4 4 0.0 1
14 {} {0.854839962484 0.541007755874 0.435408524907} Si5 5 0.0 1
14 {} {0.103282699484 0.53719815735 0.307858124624} Si6 6 0.0 1
14 {} {0.848790819897 0.458109306119 0.0653229057693} Si7 7 0.0 1
14 {} {0.844419269774 0.229031932624 0.442061207045} Si8 8 0.0 1
14 {} {0.0990973449282 0.458189862631 0.192976890821} Si9 9 0.0 1
14 {} {0.0944264412337 0.228363416968 0.314142119075} Si10 10 0.0 1
8 {} {0.359226051302 0.593288340662 0.519900809422} O1 11 0.0 1
14 {} {0.344305542133 0.658043963485 0.522718759529} Si11 12 0.0 1
8 {} {0.111737646961 0.589487187709 0.212280892027} O2 13 0.0 1
1 {} {0.0119691528259 0.593289918891 0.151990025987} H1 14 0.0 1
8 {} {0.333533661724 0.177697960042 0.541409058849} O3 15 0.0 1
1 {} {0.932750352129 0.174641466196 0.60186915882} H2 16 0.0 1
8 {} {0.0833522734947 0.176710974738 0.216024642666} O4 17 0.0 1
1 {} {0.182359975101 0.173209860366 0.155875762566} H3 18 0.0 1
14 {} {0.848102718034 0.307474722208 0.564306462457} Si12 19 0.0 1
14 {} {0.849138109297 0.383304332863 0.939036090293} Si13 20 0.0 1
14 {} {0.0980944739356 0.307729520354 0.69349198954} Si14 21 0.0 1
14 {} {0.0991812302311 0.385736278017 0.812048493199} Si15 22 0.0 1
14 {} {0.849270014006 0.536751614428 0.949483122366} Si16 23 0.0 1
14 {} {0.0980567288615 0.540354258625 0.82376143452} Si17 24 0.0 1
14 {} {0.84994053788 0.463931990657 0.562392486276} Si18 25 0.0 1
14 {} {0.844451638091 0.228281542364 0.942768240976} Si19 26 0.0 1
14 {} {0.0990050378126 0.464216653664 0.692615692264} Si20 27 0.0 1
14 {} {0.0944640386842 0.229122997626 0.814955430957} Si21 28 0.0 1
8 {} {0.361127461394 0.588673001561 0.0460969569728} O5 29 0.0 1
1 {} {0.261506431394 0.593317138139 0.106232383019} H4 30 0.0 1
8 {} {0.116036441266 0.597220437445 0.747129380166} O6 31 0.0 1
1 {} {0.0264976839597 0.62346328789 0.734302582259} H5 32 0.0 1
8 {} {0.333382338211 0.176660228632 0.0411051623908} O7 33 0.0 1
1 {} {0.932479982258 0.173295771289 0.101393966092} H6 34 0.0 1
8 {} {0.0835897944018 0.178192000497 0.714818469783} O8 35 0.0 1
1 {} {0.182944343368 0.174769325193 0.654771339959} H7 36 0.0 1
14 {} {0.347881219573 0.306827380628 0.0632546201937} Si22 37 0.0 1
14 {} {0.348692495078 0.384742074502 0.444281985613} Si23 38 0.0 1
14 {} {0.597971047452 0.306807348042 0.192940379171} Si24 39 0.0 1
14 {} {0.59880024419 0.383003382025 0.317669265367} Si25 40 0.0 1
14 {} {0.354542489537 0.539235769239 0.433495697802} Si26 41 0.0 1
14 {} {0.605631761342 0.537660779904 0.307934621648} Si27 42 0.0 1
14 {} {0.349621556171 0.458016758843 0.0660455421781} Si28 43 0.0 1
14 {} {0.344523984927 0.228882200055 0.441994063566} Si29 44 0.0 1
14 {} {0.599909162669 0.458462349729 0.193767891505} Si30 45 0.0 1
14 {} {0.594485096549 0.22832896528 0.313952738463} Si31 46 0.0 1
8 {} {0.84683812941 0.595182752171 0.520678927181} O9 47 0.0 1
1 {} {0.942178035005 0.621030148187 0.521140781987} H8 48 0.0 1
8 {} {0.614194486824 0.589109909178 0.210148499651} O10 49 0.0 1
1 {} {0.512894000451 0.59326794946 0.151030260055} H9 50 0.0 1
8 {} {0.833488049696 0.17792223166 0.541680594809} O11 51 0.0 1
1 {} {0.432670097769 0.174402958267 0.601664983052} H10 52 0.0 1
8 {} {0.583594428711 0.1766587135 0.215878944454} O12 53 0.0 1
1 {} {0.68250333085 0.173197922689 0.155613247529} H11 54 0.0 1
14 {} {0.347996910629 0.307276674623 0.564322691109} Si32 55 0.0 1
14 {} {0.348907448236 0.383302871739 0.939294311867} Si33 56 0.0 1
14 {} {0.598076108585 0.307600071396 0.693371874987} Si34 57 0.0 1
14 {} {0.599036676531 0.385443808526 0.812386928083} Si35 58 0.0 1
14 {} {0.348592084369 0.536569282952 0.950509246437} Si36 59 0.0 1
14 {} {0.597468032058 0.539609388346 0.823569988508} Si37 60 0.0 1
14 {} {0.349551649014 0.463194850899 0.563205228061} Si38 61 0.0 1
14 {} {0.344327404552 0.228258902084 0.942846441636} Si39 62 0.0 1
14 {} {0.599890230818 0.46382512737 0.692422109395} Si40 63 0.0 1
14 {} {0.594388326713 0.229051510057 0.815018923384} Si41 64 0.0 1
8 {} {0.862235673598 0.589201104406 0.0441986578448} O13 65 0.0 1
1 {} {0.762275478672 0.593284862005 0.104728619848} H12 66 0.0 1
8 {} {0.591788971647 0.594837122487 0.742322010244} O14 67 0.0 1
14 {} {0.602308238194 0.659217610498 0.741001022328} Si42 68 0.0 1
8 {} {0.833597925903 0.176700761071 0.0410778849312} O15 69 0.0 1
1 {} {0.432411735138 0.17319169751 0.101261393871} H13 70 0.0 1
8 {} {0.583473480849 0.178112028936 0.714922326979} O16 71 0.0 1
1 {} {0.682805009109 0.174780479177 0.654811901776} H14 72 0.0 1
7 {} {0.467441669945 0.684525262752 0.634887021125} N 73 0.0 1
1 {} {0.456395339932 0.726459995544 0.640180908948} H16 74 0.0 1
9 {} {0.805182006856 0.673256148956 0.721330780934} F4 75 0.0 1
9 {} {0.377220951692 0.679945318698 0.388075278945} F5 76 0.0 1
9 {} {0.55885932918 0.680842632541 0.875557623902} F3 77 0.0 1
9 {} {0.138274599955 0.669411622512 0.545304808848} F1 78 0.0 1
9 {} {0.427736283478 0.792779074823 0.664290907623} F2 79 0.0 1
9 {} {0.571421930923 0.778463957501 0.550640191241} 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