iterations/neb0_image02_iter40.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 {} {0.84817909247 0.306907364845 0.0632098437007} Si1 1 0.0 1
14 {} {0.848474653113 0.385116253877 0.444790232985} Si2 2 0.0 1
14 {} {0.0980407990549 0.306854594911 0.193013548951} Si3 3 0.0 1
14 {} {0.0982759301682 0.383095040425 0.317850303048} Si4 4 0.0 1
14 {} {0.854606619838 0.541040054503 0.435667853642} Si5 5 0.0 1
14 {} {0.103514501068 0.537405880823 0.308333356459} Si6 6 0.0 1
14 {} {0.849614269283 0.458440354075 0.0648477913837} Si7 7 0.0 1
14 {} {0.844640038832 0.229100352451 0.442056591549} Si8 8 0.0 1
14 {} {0.0995303987033 0.458387919488 0.193073225177} Si9 9 0.0 1
14 {} {0.0945796164305 0.228391527963 0.314120332803} Si10 10 0.0 1
8 {} {0.360004393126 0.592881262376 0.519315342335} O1 11 0.0 1
14 {} {0.337095039805 0.65678545807 0.525156238194} Si11 12 0.0 1
8 {} {0.111504943293 0.589658475269 0.212342785683} O2 13 0.0 1
1 {} {0.0118740829379 0.593173135248 0.15193498218} H1 14 0.0 1
8 {} {0.333786363442 0.177725173386 0.541334872372} O3 15 0.0 1
1 {} {0.932925545179 0.174681265258 0.601767028628} H2 16 0.0 1
8 {} {0.0835388893494 0.17671508852 0.215999408348} O4 17 0.0 1
1 {} {0.182532369604 0.173269611952 0.155842342168} H3 18 0.0 1
14 {} {0.848437370181 0.30752341788 0.564443696651} Si12 19 0.0 1
14 {} {0.849120533429 0.383390625258 0.939070320933} Si13 20 0.0 1
14 {} {0.098463131497 0.307826742697 0.693507673329} Si14 21 0.0 1
14 {} {0.0993062722806 0.385925800472 0.812202573296} Si15 22 0.0 1
14 {} {0.849657112284 0.537245019764 0.948554023139} Si16 23 0.0 1
14 {} {0.0996869694046 0.541345724716 0.822969223326} Si17 24 0.0 1
14 {} {0.850029796779 0.46402298226 0.56274681467} Si18 25 0.0 1
14 {} {0.844705550158 0.228333460588 0.942667592082} Si19 26 0.0 1
14 {} {0.0988515755932 0.464831832427 0.693254088211} Si20 27 0.0 1
14 {} {0.094750344835 0.229145749417 0.814979660765} Si21 28 0.0 1
8 {} {0.361865405038 0.588673076534 0.0463391534157} O5 29 0.0 1
1 {} {0.262041080428 0.59332826508 0.105954173666} H4 30 0.0 1
8 {} {0.122649468715 0.59751994723 0.747526347019} O6 31 0.0 1
1 {} {0.0227892995285 0.622344520554 0.73730037456} H5 32 0.0 1
8 {} {0.333619997171 0.17670751558 0.0410626845418} O7 33 0.0 1
1 {} {0.932686529548 0.173354754638 0.101293331337} H6 34 0.0 1
8 {} {0.0838021119646 0.178223761292 0.714749216669} O8 35 0.0 1
1 {} {0.183159813136 0.174825556244 0.65470540408} H7 36 0.0 1
14 {} {0.348037200968 0.306890704853 0.0632466896394} Si22 37 0.0 1
14 {} {0.348567209492 0.385077459336 0.444557646057} Si23 38 0.0 1
14 {} {0.598092866494 0.306843766563 0.192864283121} Si24 39 0.0 1
14 {} {0.598774269623 0.383014954291 0.317763047627} Si25 40 0.0 1
14 {} {0.355068884715 0.538967712881 0.432575188162} Si26 41 0.0 1
14 {} {0.605773402448 0.537701438923 0.308114295252} Si27 42 0.0 1
14 {} {0.34973900828 0.458196381742 0.0659710570651} Si28 43 0.0 1
14 {} {0.344692958197 0.22896105383 0.441964821004} Si29 44 0.0 1
14 {} {0.600320778246 0.458529357691 0.193442561991} Si30 45 0.0 1
14 {} {0.594677844356 0.228431958019 0.314032514471} Si31 46 0.0 1
8 {} {0.848057235409 0.594908971303 0.521920469907} O9 47 0.0 1
1 {} {0.9421625265 0.621112990572 0.519809751763} H8 48 0.0 1
8 {} {0.613790608701 0.589483389037 0.211099897938} O10 49 0.0 1
1 {} {0.512936880998 0.5933046856 0.151733502012} H9 50 0.0 1
8 {} {0.833659790727 0.177939292952 0.541600623185} O11 51 0.0 1
1 {} {0.432952729329 0.174445485488 0.601553865152} H10 52 0.0 1
8 {} {0.583747418488 0.176748086346 0.215941828506} O12 53 0.0 1
1 {} {0.682677031172 0.173319227179 0.155723404933} H11 54 0.0 1
14 {} {0.348313536406 0.307418791172 0.564324566128} Si32 55 0.0 1
14 {} {0.349046910627 0.383427093709 0.939456187141} Si33 56 0.0 1
14 {} {0.598351615712 0.307710111172 0.693386111384} Si34 57 0.0 1
14 {} {0.598984908621 0.385649303278 0.812277068809} Si35 58 0.0 1
14 {} {0.347717881545 0.536654152532 0.950537557154} Si36 59 0.0 1
14 {} {0.596725881398 0.538976490423 0.824728456425} Si37 60 0.0 1
14 {} {0.349139129012 0.463724505594 0.563431946873} Si38 61 0.0 1
14 {} {0.344662986053 0.228308252894 0.942762385494} Si39 62 0.0 1
14 {} {0.599728674358 0.463997543083 0.692306819726} Si40 63 0.0 1
14 {} {0.594672915495 0.229100815329 0.814971882071} Si41 64 0.0 1
8 {} {0.861725028496 0.589422007388 0.0444544408498} O13 65 0.0 1
1 {} {0.762077230657 0.593617485097 0.104845919766} H12 66 0.0 1
8 {} {0.593381906955 0.593914393342 0.743107792579} O14 67 0.0 1
14 {} {0.601545877364 0.658054490097 0.742667972484} Si42 68 0.0 1
8 {} {0.833777302417 0.176757140364 0.04102928656} O15 69 0.0 1
1 {} {0.432589540302 0.173287476865 0.101256111293} H13 70 0.0 1
8 {} {0.583689718745 0.178135287546 0.71488035016} O16 71 0.0 1
1 {} {0.683023645692 0.174810587677 0.65478988294} H14 72 0.0 1
7 {} {0.460604724201 0.682689009383 0.637953343664} N 73 0.0 1
1 {} {0.455368189904 0.723551852044 0.640008887353} H16 74 0.0 1
9 {} {0.802382539538 0.673803326926 0.721596407957} F4 75 0.0 1
9 {} {0.376042783971 0.680068914737 0.391344046974} F5 76 0.0 1
9 {} {0.560363193481 0.680892833813 0.876749461962} F3 77 0.0 1
9 {} {0.131137326829 0.669400510332 0.54404092531} F1 78 0.0 1
9 {} {0.437000611149 0.792238135122 0.65709400941} F2 79 0.0 1
9 {} {0.571920032538 0.780749310919 0.542351658853} 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