iterations/neb0_image04_iter66.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848398801487 0.307187159465 0.0630125047241} Si1 1 0.0 1
14 {} {0.848624556536 0.385270236448 0.444876866065} Si2 2 0.0 1
14 {} {0.0983966680466 0.307056483981 0.193176064528} Si3 3 0.0 1
14 {} {0.0984189450644 0.38332033642 0.318046087372} Si4 4 0.0 1
14 {} {0.856166148403 0.541070095348 0.436817346158} Si5 5 0.0 1
14 {} {0.103081746426 0.537358009618 0.307071279817} Si6 6 0.0 1
14 {} {0.849964054688 0.458833566176 0.0644776873999} Si7 7 0.0 1
14 {} {0.845195996695 0.229288452007 0.442185945004} Si8 8 0.0 1
14 {} {0.0992832035004 0.458395593608 0.192652060228} Si9 9 0.0 1
14 {} {0.0950821875905 0.228544690262 0.313988704868} Si10 10 0.0 1
8 {} {0.353311376837 0.593559256022 0.520012229268} O1 11 0.0 1
14 {} {0.336971032887 0.658209847956 0.521736395253} Si11 12 0.0 1
8 {} {0.110973983577 0.589710079223 0.211810252036} O2 13 0.0 1
1 {} {0.0112839288003 0.593481905836 0.151415600503} H1 14 0.0 1
8 {} {0.334097800206 0.17800413449 0.541183420257} O3 15 0.0 1
1 {} {0.933224572571 0.174675237488 0.601533852645} H2 16 0.0 1
8 {} {0.0838048893524 0.176893861725 0.215989882524} O4 17 0.0 1
1 {} {0.182797551095 0.173257609736 0.155878047326} H3 18 0.0 1
14 {} {0.848883836207 0.307697829421 0.564551308695} Si12 19 0.0 1
14 {} {0.849301783674 0.383839689737 0.9389665249} Si13 20 0.0 1
14 {} {0.0989897074703 0.308248072655 0.693794341681} Si14 21 0.0 1
14 {} {0.099341117064 0.386411405808 0.812197221548} Si15 22 0.0 1
14 {} {0.85083825835 0.537811861979 0.949149780623} Si16 23 0.0 1
14 {} {0.101526479023 0.541666467933 0.824356029026} Si17 24 0.0 1
14 {} {0.849979807621 0.464037589476 0.562748840804} Si18 25 0.0 1
14 {} {0.845127080412 0.228470096851 0.942614646424} Si19 26 0.0 1
14 {} {0.0990157185208 0.465171829673 0.693359427251} Si20 27 0.0 1
14 {} {0.0952469605827 0.229411604643 0.814733539272} Si21 28 0.0 1
8 {} {0.362794673689 0.588842456953 0.0475296228949} O5 29 0.0 1
1 {} {0.262185387109 0.593893793446 0.106445733103} H4 30 0.0 1
8 {} {0.124479156272 0.598695111362 0.752454419524} O6 31 0.0 1
1 {} {0.027185132256 0.622509487175 0.736514757659} H5 32 0.0 1
8 {} {0.333935839328 0.176886541975 0.0410779086441} O7 33 0.0 1
1 {} {0.932965656727 0.173348251818 0.101145574971} H6 34 0.0 1
8 {} {0.0841382149342 0.178550812995 0.714555826649} O8 35 0.0 1
1 {} {0.18352158518 0.174920101128 0.654610033758} H7 36 0.0 1
14 {} {0.34829744063 0.307010728811 0.0630131897972} Si22 37 0.0 1
14 {} {0.348791800492 0.385333587712 0.444461838151} Si23 38 0.0 1
14 {} {0.598274390668 0.307150244006 0.193189999543} Si24 39 0.0 1
14 {} {0.599003335381 0.383493648327 0.317882335841} Si25 40 0.0 1
14 {} {0.35376497498 0.539909877003 0.434049071017} Si26 41 0.0 1
14 {} {0.606553168745 0.538221114081 0.308519148736} Si27 42 0.0 1
14 {} {0.35064263399 0.458061090952 0.0668368904014} Si28 43 0.0 1
14 {} {0.345144767476 0.22923463835 0.442029363258} Si29 44 0.0 1
14 {} {0.601695270021 0.458892176913 0.193530860033} Si30 45 0.0 1
14 {} {0.595163646044 0.228603921557 0.314007443838} Si31 46 0.0 1
8 {} {0.854309949602 0.593601282467 0.52718636964} O9 47 0.0 1
1 {} {0.938336151366 0.622562724748 0.51797317309} H8 48 0.0 1
8 {} {0.61437164155 0.589964876851 0.211734147451} O10 49 0.0 1
1 {} {0.513094697266 0.594051473855 0.152615835178} H9 50 0.0 1
8 {} {0.833971572696 0.178085159266 0.541411348505} O11 51 0.0 1
1 {} {0.433321426302 0.174447092449 0.6012532491} H10 52 0.0 1
8 {} {0.584100502753 0.176966332391 0.215956319705} O12 53 0.0 1
1 {} {0.683039054018 0.173395764369 0.155764094193} H11 54 0.0 1
14 {} {0.348612028608 0.307744448211 0.56412150207} Si32 55 0.0 1
14 {} {0.349130759823 0.383611023685 0.939309333923} Si33 56 0.0 1
14 {} {0.598549776866 0.30792188885 0.693454013026} Si34 57 0.0 1
14 {} {0.599132962271 0.385843344868 0.812306484509} Si35 58 0.0 1
14 {} {0.35032535047 0.536718105137 0.952047845807} Si36 59 0.0 1
14 {} {0.598158209775 0.540097869974 0.823747978393} Si37 60 0.0 1
14 {} {0.348959278665 0.463755454482 0.563346734954} Si38 61 0.0 1
14 {} {0.345077478764 0.228401768607 0.942723950158} Si39 62 0.0 1
14 {} {0.599536230021 0.464248131736 0.692556458362} Si40 63 0.0 1
14 {} {0.595035092634 0.229247935305 0.814730678222} Si41 64 0.0 1
8 {} {0.861741218811 0.589983506871 0.0447745774335} O13 65 0.0 1
1 {} {0.761684466422 0.594213748117 0.104840826876} H12 66 0.0 1
8 {} {0.593746603619 0.595267620528 0.742975718135} O14 67 0.0 1
14 {} {0.604056584697 0.660031422537 0.738620373944} Si42 68 0.0 1
8 {} {0.833995494266 0.176944399424 0.0409772441444} O15 69 0.0 1
1 {} {0.432936661936 0.173336116702 0.101221355865} H13 70 0.0 1
8 {} {0.584069674647 0.178320865058 0.714738392091} O16 71 0.0 1
1 {} {0.683403722859 0.174814451712 0.65469506071} H14 72 0.0 1
7 {} {0.470844089526 0.685598926836 0.628004961742} N 73 0.0 1
1 {} {0.434031165753 0.746335384639 0.655287754122} H16 74 0.0 1
9 {} {0.805251186159 0.674626475987 0.719651454006} F4 75 0.0 1
9 {} {0.363884395556 0.678830338129 0.385133018287} F5 76 0.0 1
9 {} {0.557215170026 0.679905114619 0.874124373182} F3 77 0.0 1
9 {} {0.131969477163 0.66865281709 0.547748135526} F1 78 0.0 1
9 {} {0.416851200316 0.784454612589 0.675069708051} F2 79 0.0 1
9 {} {0.587434078315 0.742013243777 0.519959030345} 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
@data
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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