iterations/neb0_image02_iter18.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 {} {0.848055384783 0.30685993468 0.0631988600159} Si1 1 0.0 1
14 {} {0.848398525289 0.38507286978 0.444710796598} Si2 2 0.0 1
14 {} {0.0979117234437 0.306835532534 0.193127438965} Si3 3 0.0 1
14 {} {0.0982455170584 0.383024918032 0.317944272787} Si4 4 0.0 1
14 {} {0.85484344778 0.541017703174 0.435430875683} Si5 5 0.0 1
14 {} {0.103297282366 0.537192146942 0.307893762238} Si6 6 0.0 1
14 {} {0.848791826898 0.458113335986 0.0653219690747} Si7 7 0.0 1
14 {} {0.844432493122 0.229038009731 0.442058904571} Si8 8 0.0 1
14 {} {0.099110264803 0.458194414685 0.192970304546} Si9 9 0.0 1
14 {} {0.0944353363331 0.22836719755 0.314144018341} Si10 10 0.0 1
8 {} {0.359584061054 0.593392423357 0.519700020442} O1 11 0.0 1
14 {} {0.343323242942 0.657843806058 0.523382630319} Si11 12 0.0 1
8 {} {0.111718929445 0.589503601004 0.212249904156} O2 13 0.0 1
1 {} {0.0119761861859 0.593289564135 0.151979282122} H1 14 0.0 1
8 {} {0.333545548457 0.177698495369 0.541407759858} O3 15 0.0 1
1 {} {0.932759003878 0.174643116029 0.601863561087} H2 16 0.0 1
8 {} {0.0833568330189 0.176711150593 0.216018760324} O4 17 0.0 1
1 {} {0.182370319355 0.173212715741 0.155874405748} H3 18 0.0 1
14 {} {0.84812464046 0.307477314106 0.564315331577} Si12 19 0.0 1
14 {} {0.849138077493 0.383310807406 0.939035827604} Si13 20 0.0 1
14 {} {0.0981136561984 0.307734442329 0.693497554157} Si14 21 0.0 1
14 {} {0.0991855411284 0.385736787569 0.812058273475} Si15 22 0.0 1
14 {} {0.849151089867 0.536758008714 0.949430775044} Si16 23 0.0 1
14 {} {0.0980909307941 0.5406048264 0.823524784475} Si17 24 0.0 1
14 {} {0.849935969284 0.463933775512 0.56238290817} Si18 25 0.0 1
14 {} {0.844468458004 0.228286259225 0.94275737988} Si19 26 0.0 1
14 {} {0.0989905248268 0.4642280217 0.692630709385} Si20 27 0.0 1
14 {} {0.0944795953254 0.229128034212 0.814957024643} Si21 28 0.0 1
8 {} {0.361152665346 0.588679408899 0.0461484932151} O5 29 0.0 1
1 {} {0.261547121027 0.59331677361 0.106200601883} H4 30 0.0 1
8 {} {0.117569689569 0.596796017941 0.747463155517} O6 31 0.0 1
1 {} {0.0253201910256 0.623707511195 0.734302649996} H5 32 0.0 1
8 {} {0.333391365948 0.176663052874 0.0411075567697} O7 33 0.0 1
1 {} {0.932491802028 0.173298307604 0.101388970813} H6 34 0.0 1
8 {} {0.0835980542515 0.178195113663 0.714811212229} O8 35 0.0 1
1 {} {0.182954523722 0.174772954633 0.654768787507} H7 36 0.0 1
14 {} {0.347890841238 0.306830959316 0.0632523554392} Si22 37 0.0 1
14 {} {0.348692456937 0.384746069861 0.444279990747} Si23 38 0.0 1
14 {} {0.597977956236 0.306812487037 0.192938404507} Si24 39 0.0 1
14 {} {0.598804811123 0.383003948 0.317678025375} Si25 40 0.0 1
14 {} {0.354579854176 0.539355084949 0.43361899319} Si26 41 0.0 1
14 {} {0.605635752109 0.537645045682 0.307961433584} Si27 42 0.0 1
14 {} {0.349647512256 0.458024796398 0.0660534690615} Si28 43 0.0 1
14 {} {0.344531315677 0.22888706709 0.441988134155} Si29 44 0.0 1
14 {} {0.599926518337 0.458461581717 0.193765061886} Si30 45 0.0 1
14 {} {0.59449409604 0.228337429586 0.313959811071} Si31 46 0.0 1
8 {} {0.846925049239 0.595189024088 0.520758751961} O9 47 0.0 1
1 {} {0.942225243306 0.621025862674 0.521104052763} H8 48 0.0 1
8 {} {0.614139033153 0.589144615217 0.210181587056} O10 49 0.0 1
1 {} {0.512918674289 0.593273344586 0.15105325303} H9 50 0.0 1
8 {} {0.833494544491 0.177923546329 0.541678938488} O11 51 0.0 1
1 {} {0.432684537588 0.174403841428 0.601659045504} H10 52 0.0 1
8 {} {0.58359919189 0.176664583055 0.215877888398} O12 53 0.0 1
1 {} {0.682513625505 0.173203730336 0.155619073683} H11 54 0.0 1
14 {} {0.348008407513 0.307277749512 0.564328878179} Si32 55 0.0 1
14 {} {0.348919976552 0.383312366109 0.939305691599} Si33 56 0.0 1
14 {} {0.598091443906 0.30760441287 0.693370793026} Si34 57 0.0 1
14 {} {0.59903938766 0.385452594114 0.812382999215} Si35 58 0.0 1
14 {} {0.34858869119 0.536570501581 0.950456727535} Si36 59 0.0 1
14 {} {0.59741566895 0.539695408903 0.823490405811} Si37 60 0.0 1
14 {} {0.349552451466 0.463216109389 0.563204806698} Si38 61 0.0 1
14 {} {0.344344164542 0.228263974099 0.942837707918} Si39 62 0.0 1
14 {} {0.599895633273 0.463847143972 0.692441234446} Si40 63 0.0 1
14 {} {0.594404823764 0.229056219198 0.815019371988} Si41 64 0.0 1
8 {} {0.862197944168 0.589216946252 0.0442694066029} O13 65 0.0 1
1 {} {0.762326265993 0.593297344783 0.104689749859} H12 66 0.0 1
8 {} {0.591809014106 0.594777571673 0.742393235693} O14 67 0.0 1
14 {} {0.602428637697 0.659105928977 0.741139037877} Si42 68 0.0 1
8 {} {0.833604138216 0.176704664938 0.0410801250829} O15 69 0.0 1
1 {} {0.432421028846 0.173196084926 0.101261256938} H13 70 0.0 1
8 {} {0.583481129019 0.178113442012 0.714916307126} O16 71 0.0 1
1 {} {0.682816332318 0.174782058914 0.654811146153} H14 72 0.0 1
7 {} {0.466899381318 0.684609921203 0.63491415329} N 73 0.0 1
1 {} {0.456454128738 0.725965891568 0.640086642954} H16 74 0.0 1
9 {} {0.805253080909 0.673302149838 0.72133169604} F4 75 0.0 1
9 {} {0.377452081378 0.679968688076 0.387777948479} F5 76 0.0 1
9 {} {0.558817067657 0.680875277878 0.875734275349} F3 77 0.0 1
9 {} {0.137697216848 0.669433823937 0.545379750513} F1 78 0.0 1
9 {} {0.428202646165 0.792742011191 0.663941626578} F2 79 0.0 1
9 {} {0.571381084376 0.778474650282 0.550198558985} 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