iterations/neb0_image01_iter57.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847928203268 0.306709000859 0.0634266667167} Si1 1 0.0 1
14 {} {0.848046248065 0.385089992024 0.444822482136} Si2 2 0.0 1
14 {} {0.0977674545857 0.306735618496 0.193275921204} Si3 3 0.0 1
14 {} {0.0979246807183 0.383020292183 0.318088496187} Si4 4 0.0 1
14 {} {0.853480016261 0.540660688344 0.435071090502} Si5 5 0.0 1
14 {} {0.102952493086 0.537124008009 0.308704063232} Si6 6 0.0 1
14 {} {0.849857713818 0.458211097714 0.0646688419337} Si7 7 0.0 1
14 {} {0.844348475405 0.228875948688 0.441987282159} Si8 8 0.0 1
14 {} {0.0989974496079 0.458232208823 0.193143317863} Si9 9 0.0 1
14 {} {0.0943811060898 0.228216647533 0.314237423255} Si10 10 0.0 1
8 {} {0.362134419955 0.592981671669 0.518048799931} O1 11 0.0 1
14 {} {0.345187920776 0.656962771061 0.521190372452} Si11 12 0.0 1
8 {} {0.111335353997 0.589583551368 0.213072195833} O2 13 0.0 1
1 {} {0.0115786401425 0.593063913389 0.152754139794} H1 14 0.0 1
8 {} {0.33360482022 0.177674431027 0.541552875134} O3 15 0.0 1
1 {} {0.932811033352 0.174509282537 0.601890590746} H2 16 0.0 1
8 {} {0.0833846833664 0.17656476741 0.21601381196} O4 17 0.0 1
1 {} {0.182373317608 0.173106786836 0.155810752931} H3 18 0.0 1
14 {} {0.847849519028 0.307346937485 0.564247909946} Si12 19 0.0 1
14 {} {0.849128071553 0.383145375012 0.939071506868} Si13 20 0.0 1
14 {} {0.0980408150095 0.307471183502 0.693131168012} Si14 21 0.0 1
14 {} {0.0989611439035 0.385377236988 0.812054224755} Si15 22 0.0 1
14 {} {0.850160593726 0.536928463425 0.948832247758} Si16 23 0.0 1
14 {} {0.0989035839619 0.540625196436 0.82262059202} Si17 24 0.0 1
14 {} {0.849712789321 0.463882123154 0.563169722965} Si18 25 0.0 1
14 {} {0.844300704601 0.228124941847 0.942689707079} Si19 26 0.0 1
14 {} {0.0986682675213 0.464110497831 0.693262689939} Si20 27 0.0 1
14 {} {0.0943375245039 0.228892216645 0.814941012038} Si21 28 0.0 1
8 {} {0.360971705806 0.588624949556 0.0462048347609} O5 29 0.0 1
1 {} {0.261381084164 0.593214442373 0.106182899896} H4 30 0.0 1
8 {} {0.111418126758 0.596427981421 0.74253668502} O6 31 0.0 1
1 {} {0.0147414885547 0.62133037353 0.740848328681} H5 32 0.0 1
8 {} {0.333335931046 0.176442530841 0.0410609469261} O7 33 0.0 1
1 {} {0.932477888414 0.173169434548 0.101319383888} H6 34 0.0 1
8 {} {0.0835816647033 0.177869039155 0.71495270921} O8 35 0.0 1
1 {} {0.182920207909 0.174536079416 0.654852983012} H7 36 0.0 1
14 {} {0.347725145812 0.306636193447 0.0635004278767} Si22 37 0.0 1
14 {} {0.348279022572 0.384965721403 0.444508910356} Si23 38 0.0 1
14 {} {0.597806624013 0.306616803354 0.193094462531} Si24 39 0.0 1
14 {} {0.598385042737 0.382919765156 0.317719831836} Si25 40 0.0 1
14 {} {0.355318073394 0.538809872145 0.432744771645} Si26 41 0.0 1
14 {} {0.605607526894 0.536866480043 0.307148120616} Si27 42 0.0 1
14 {} {0.348636095434 0.457852144665 0.0657658023574} Si28 43 0.0 1
14 {} {0.344513287165 0.228823559522 0.441949657168} Si29 44 0.0 1
14 {} {0.600100684592 0.457998069294 0.192083115599} Si30 45 0.0 1
14 {} {0.594438314108 0.228134707292 0.314069231415} Si31 46 0.0 1
8 {} {0.842888918572 0.595643442816 0.517654362956} O9 47 0.0 1
1 {} {0.939770332492 0.620978334156 0.517720942936} H8 48 0.0 1
8 {} {0.613620208801 0.588950759128 0.210809004679} O10 49 0.0 1
1 {} {0.512386396811 0.592902490048 0.151754670172} H9 50 0.0 1
8 {} {0.83350420217 0.177773701932 0.541725584993} O11 51 0.0 1
1 {} {0.432834707902 0.174390551344 0.601753533014} H10 52 0.0 1
8 {} {0.583506112135 0.176441164209 0.21594996184} O12 53 0.0 1
1 {} {0.682459372977 0.173042807955 0.155704474395} H11 54 0.0 1
14 {} {0.348055845157 0.307303360852 0.564155965065} Si32 55 0.0 1
14 {} {0.348490944957 0.383047535366 0.939316801247} Si33 56 0.0 1
14 {} {0.597944157024 0.307419988271 0.693312482004} Si34 57 0.0 1
14 {} {0.59877723121 0.385178567846 0.812645709513} Si35 58 0.0 1
14 {} {0.347544509353 0.536489097303 0.950311037763} Si36 59 0.0 1
14 {} {0.597175016013 0.538614096024 0.824977262917} Si37 60 0.0 1
14 {} {0.348992242235 0.46333305295 0.563913565675} Si38 61 0.0 1
14 {} {0.344180603108 0.228075712146 0.942793011929} Si39 62 0.0 1
14 {} {0.599493362922 0.463483657029 0.692714482832} Si40 63 0.0 1
14 {} {0.594260798037 0.228879828318 0.815050861729} Si41 64 0.0 1
8 {} {0.861787631336 0.58935287848 0.0443149492927} O13 65 0.0 1
1 {} {0.76182486917 0.593296277449 0.104651114213} H12 66 0.0 1
8 {} {0.592057770797 0.593648422946 0.743019685559} O14 67 0.0 1
14 {} {0.603478197877 0.657757040226 0.741263164415} Si42 68 0.0 1
8 {} {0.833545570762 0.176518424602 0.0410223010533} O15 69 0.0 1
1 {} {0.432346436925 0.173039699853 0.101266816035} H13 70 0.0 1
8 {} {0.583521813926 0.177878223415 0.715032644859} O16 71 0.0 1
1 {} {0.682873816343 0.174596839554 0.654916873659} H14 72 0.0 1
7 {} {0.467565244688 0.683892548284 0.634597227428} N 73 0.0 1
1 {} {0.457512453868 0.724730416191 0.640398115681} H16 74 0.0 1
9 {} {0.806790647468 0.672115724814 0.721235775933} F4 75 0.0 1
9 {} {0.39081780905 0.680366757203 0.38820539699} F5 76 0.0 1
9 {} {0.562233814167 0.68101638112 0.875204924203} F3 77 0.0 1
9 {} {0.140077899524 0.670349831323 0.535981466824} F1 78 0.0 1
9 {} {0.424547170804 0.793566489273 0.665396878972} F2 79 0.0 1
9 {} {0.579381630448 0.795895221221 0.563157253783} 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