iterations/neb0_image02_iter46.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 {} {0.848223903507 0.306919470312 0.0632111990248} Si1 1 0.0 1
14 {} {0.848529235514 0.385142016959 0.444848059526} Si2 2 0.0 1
14 {} {0.0980793382791 0.306868180974 0.19303388396} Si3 3 0.0 1
14 {} {0.0983111842034 0.383137975356 0.317845870487} Si4 4 0.0 1
14 {} {0.854643764632 0.540997153102 0.435681271818} Si5 5 0.0 1
14 {} {0.103196568099 0.537374086492 0.308225327773} Si6 6 0.0 1
14 {} {0.849957472679 0.458539755785 0.0647111731688} Si7 7 0.0 1
14 {} {0.844676611007 0.229110554719 0.442055598426} Si8 8 0.0 1
14 {} {0.0995212990009 0.458434255607 0.193105779188} Si9 9 0.0 1
14 {} {0.0946168893482 0.228394394131 0.314131235986} Si10 10 0.0 1
8 {} {0.358622710501 0.592450740524 0.519316358291} O1 11 0.0 1
14 {} {0.336793840488 0.656196889441 0.525617707375} Si11 12 0.0 1
8 {} {0.111520551906 0.589705202586 0.212397469462} O2 13 0.0 1
1 {} {0.011813778565 0.593141496295 0.151979985081} H1 14 0.0 1
8 {} {0.333835250123 0.177740276513 0.541308621661} O3 15 0.0 1
1 {} {0.932973053298 0.174689288229 0.601757855484} H2 16 0.0 1
8 {} {0.0835810139684 0.176714639243 0.216014664159} O4 17 0.0 1
1 {} {0.182580447747 0.173279867001 0.155825960119} H3 18 0.0 1
14 {} {0.848477152325 0.307533078052 0.564456644951} Si12 19 0.0 1
14 {} {0.849130020635 0.383446057963 0.939088910038} Si13 20 0.0 1
14 {} {0.0985519201397 0.307865771375 0.69352284388} Si14 21 0.0 1
14 {} {0.0993255281887 0.385993199182 0.81215963385} Si15 22 0.0 1
14 {} {0.850124823044 0.537284923122 0.948581494001} Si16 23 0.0 1
14 {} {0.100167082031 0.541456626724 0.822854661594} Si17 24 0.0 1
14 {} {0.85007980873 0.464043166684 0.562877582986} Si18 25 0.0 1
14 {} {0.844739464545 0.228339056183 0.942650238346} Si19 26 0.0 1
14 {} {0.0988552708558 0.464884487278 0.693269983092} Si20 27 0.0 1
14 {} {0.0948014421546 0.229152258989 0.814981607139} Si21 28 0.0 1
8 {} {0.361952420838 0.588707208676 0.0463613824503} O5 29 0.0 1
1 {} {0.262064303967 0.593358746611 0.106009071115} H4 30 0.0 1
8 {} {0.121645020301 0.597748016137 0.747761750763} O6 31 0.0 1
1 {} {0.0231106195019 0.621893548135 0.73794396468} H5 32 0.0 1
8 {} {0.333673752726 0.176711967001 0.0410461957609} O7 33 0.0 1
1 {} {0.932738671296 0.173365695761 0.10128745799} H6 34 0.0 1
8 {} {0.0838571685182 0.178227593218 0.71475765657} O8 35 0.0 1
1 {} {0.183215135276 0.174832690661 0.654686898025} H7 36 0.0 1
14 {} {0.348054211975 0.30689754696 0.0632429036106} Si22 37 0.0 1
14 {} {0.348483515471 0.385155504932 0.444693234761} Si23 38 0.0 1
14 {} {0.598121906282 0.306845147981 0.192872865661} Si24 39 0.0 1
14 {} {0.598727964386 0.3830665615 0.317760042423} Si25 40 0.0 1
14 {} {0.355004477678 0.538930204429 0.432516173058} Si26 41 0.0 1
14 {} {0.606141049471 0.537652556883 0.307956504744} Si27 42 0.0 1
14 {} {0.349665717244 0.458197137487 0.0660512755596} Si28 43 0.0 1
14 {} {0.3447278796 0.22898862435 0.441976421845} Si29 44 0.0 1
14 {} {0.600549417246 0.458569545721 0.193239698586} Si30 45 0.0 1
14 {} {0.594699125857 0.228437493353 0.3140619643} Si31 46 0.0 1
8 {} {0.848155880766 0.594824160311 0.522115466873} O9 47 0.0 1
1 {} {0.94193200638 0.621167873153 0.519450402113} H8 48 0.0 1
8 {} {0.61382219704 0.589550427772 0.21127929722} O10 49 0.0 1
1 {} {0.512861718155 0.593309106406 0.151898368086} H9 50 0.0 1
8 {} {0.83369889243 0.177940844461 0.541572252139} O11 51 0.0 1
1 {} {0.433017220326 0.174460063456 0.601542877434} H10 52 0.0 1
8 {} {0.583784023824 0.176755639285 0.215968172024} O12 53 0.0 1
1 {} {0.682723982182 0.173340529721 0.155731611087} H11 54 0.0 1
14 {} {0.348383271722 0.307472024439 0.564269772558} Si32 55 0.0 1
14 {} {0.349051710549 0.383448255024 0.939454004314} Si33 56 0.0 1
14 {} {0.598380108165 0.307730580303 0.693427920242} Si34 57 0.0 1
14 {} {0.598971582438 0.38564806065 0.812245872779} Si35 58 0.0 1
14 {} {0.347759321353 0.536581274662 0.950777843737} Si36 59 0.0 1
14 {} {0.596861977815 0.53879576748 0.825016756585} Si37 60 0.0 1
14 {} {0.348984143316 0.463654549057 0.563585534359} Si38 61 0.0 1
14 {} {0.344717856518 0.228314999014 0.942740437618} Si39 62 0.0 1
14 {} {0.599631307161 0.463898432865 0.692151695536} Si40 63 0.0 1
14 {} {0.594714464928 0.229112439083 0.814950852101} Si41 64 0.0 1
8 {} {0.861589453872 0.58952380829 0.0444487939483} O13 65 0.0 1
1 {} {0.761970116315 0.59366580834 0.104881751027} H12 66 0.0 1
8 {} {0.593859823091 0.593624283091 0.743596617692} O14 67 0.0 1
14 {} {0.600325013716 0.657702431082 0.74276555463} Si42 68 0.0 1
8 {} {0.833810182849 0.176760154557 0.0410072757817} O15 69 0.0 1
1 {} {0.432643936811 0.173305223051 0.10126972} H13 70 0.0 1
8 {} {0.583743417942 0.178137846533 0.71489480931} O16 71 0.0 1
1 {} {0.683078888537 0.17481574544 0.654777773369} H14 72 0.0 1
7 {} {0.459958311258 0.682587030111 0.638558778349} N 73 0.0 1
1 {} {0.454703701623 0.723838617254 0.64044601687} H16 74 0.0 1
9 {} {0.801912779874 0.673893703236 0.721387949872} F4 75 0.0 1
9 {} {0.375558340847 0.680375631577 0.39169683589} F5 76 0.0 1
9 {} {0.560787779346 0.680797703445 0.877118350684} F3 77 0.0 1
9 {} {0.131291941295 0.669209606154 0.543155882817} F1 78 0.0 1
9 {} {0.438560412842 0.792201135791 0.65580721374} F2 79 0.0 1
9 {} {0.572635080528 0.781569885552 0.540521827006} 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