iterations/neb0_image01_iter20.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 {} {0.847819761155 0.306657183629 0.0634023677748} Si1 1 0.0 1
14 {} {0.848070860299 0.385017191452 0.44475780094} Si2 2 0.0 1
14 {} {0.0976624134681 0.306688871845 0.193234343957} Si3 3 0.0 1
14 {} {0.0979905110516 0.382913370844 0.318064941535} Si4 4 0.0 1
14 {} {0.853657277515 0.540719790372 0.434847086469} Si5 5 0.0 1
14 {} {0.103298277763 0.537092500179 0.30856811994} Si6 6 0.0 1
14 {} {0.849148654031 0.457910914622 0.0651052748717} Si7 7 0.0 1
14 {} {0.844180716683 0.228842096168 0.441993530367} Si8 8 0.0 1
14 {} {0.0990691397894 0.458113868034 0.193090324914} Si9 9 0.0 1
14 {} {0.0942375885391 0.228199945 0.314236557055} Si10 10 0.0 1
8 {} {0.363963562 0.593502977558 0.518166554152} O1 11 0.0 1
14 {} {0.346529032809 0.657465497288 0.520956752233} Si11 12 0.0 1
8 {} {0.111467480507 0.589508123602 0.212893799164} O2 13 0.0 1
1 {} {0.0117938227407 0.593080401244 0.152597973754} H1 14 0.0 1
8 {} {0.333333831666 0.17762308935 0.541594440398} O3 15 0.0 1
1 {} {0.93257725138 0.174526461012 0.60200935704} H2 16 0.0 1
8 {} {0.0831656154644 0.176552628567 0.21604350916} O4 17 0.0 1
1 {} {0.182161364721 0.173088545505 0.155881984879} H3 18 0.0 1
14 {} {0.847668414128 0.307314617414 0.564202797343} Si12 19 0.0 1
14 {} {0.849055924562 0.383031161761 0.938998491695} Si13 20 0.0 1
14 {} {0.0977522890497 0.307382030776 0.693151890153} Si14 21 0.0 1
14 {} {0.098909627346 0.385270996619 0.811944920706} Si15 22 0.0 1
14 {} {0.849154666671 0.536645000653 0.949169652276} Si16 23 0.0 1
14 {} {0.097833469686 0.540699287549 0.822590817494} Si17 24 0.0 1
14 {} {0.84970698851 0.463849531432 0.562879156975} Si18 25 0.0 1
14 {} {0.844137775078 0.228091914848 0.942780401988} Si19 26 0.0 1
14 {} {0.0986547631717 0.463906572656 0.693081470741} Si20 27 0.0 1
14 {} {0.0941379878218 0.228868507199 0.814989820971} Si21 28 0.0 1
8 {} {0.360676018448 0.588561845519 0.0460087453115} O5 29 0.0 1
1 {} {0.261227766746 0.593128563653 0.106055324705} H4 30 0.0 1
8 {} {0.112747844722 0.595808046747 0.742706190837} O6 31 0.0 1
1 {} {0.0161446614813 0.622059902173 0.739092402314} H5 32 0.0 1
8 {} {0.333127837724 0.176428445923 0.0411048040837} O7 33 0.0 1
1 {} {0.932247330319 0.173151271481 0.101439284425} H6 34 0.0 1
8 {} {0.0833641451113 0.177862934276 0.715002352473} O8 35 0.0 1
1 {} {0.18266346668 0.174535047967 0.654894748624} H7 36 0.0 1
14 {} {0.347588432241 0.30661419483 0.0634251880634} Si22 37 0.0 1
14 {} {0.34839485095 0.384776328813 0.44441001378} Si23 38 0.0 1
14 {} {0.597680810315 0.306550631 0.193010619057} Si24 39 0.0 1
14 {} {0.598476270066 0.382765064758 0.317704839355} Si25 40 0.0 1
14 {} {0.355428794132 0.539212768095 0.433461153561} Si26 41 0.0 1
14 {} {0.605346433941 0.536863430973 0.307148118006} Si27 42 0.0 1
14 {} {0.348718745533 0.457832033643 0.0655507752146} Si28 43 0.0 1
14 {} {0.344353622759 0.228745251125 0.441951073511} Si29 44 0.0 1
14 {} {0.599491740579 0.45790112205 0.192553186636} Si30 45 0.0 1
14 {} {0.594288409035 0.228059464546 0.313987683423} Si31 46 0.0 1
8 {} {0.842525945445 0.595782068466 0.51705381095} O9 47 0.0 1
1 {} {0.939791951947 0.620807901538 0.518745692662} H8 48 0.0 1
8 {} {0.613623394813 0.588730275513 0.210252966485} O10 49 0.0 1
1 {} {0.512503842937 0.592807905664 0.151197829204} H9 50 0.0 1
8 {} {0.833322416441 0.177782264203 0.54181326109} O11 51 0.0 1
1 {} {0.432489592045 0.174358771475 0.601842183535} H10 52 0.0 1
8 {} {0.583362377153 0.17637808004 0.215883717078} O12 53 0.0 1
1 {} {0.682252140482 0.172976949908 0.155592674205} H11 54 0.0 1
14 {} {0.347801128356 0.307185401237 0.564237786467} Si32 55 0.0 1
14 {} {0.348439971835 0.383009658696 0.939222286247} Si33 56 0.0 1
14 {} {0.597782702409 0.307382334404 0.693283147243} Si34 57 0.0 1
14 {} {0.598753220479 0.385181411634 0.812556127589} Si35 58 0.0 1
14 {} {0.347500890622 0.536504018863 0.95002311484} Si36 59 0.0 1
14 {} {0.596859194384 0.539196292884 0.824223078307} Si37 60 0.0 1
14 {} {0.349202508805 0.463233020168 0.563745805582} Si38 61 0.0 1
14 {} {0.343980450275 0.228050363639 0.942851534714} Si39 62 0.0 1
14 {} {0.599619673214 0.463594364116 0.692678553066} Si40 63 0.0 1
14 {} {0.594074079775 0.228857782814 0.815122593263} Si41 64 0.0 1
8 {} {0.862077295968 0.589077911329 0.0443603395593} O13 65 0.0 1
1 {} {0.762133660476 0.593075946433 0.104600500431} H12 66 0.0 1
8 {} {0.591091180334 0.594181551766 0.742651532276} O14 67 0.0 1
14 {} {0.604662673606 0.65821917544 0.741057716078} Si42 68 0.0 1
8 {} {0.833384716756 0.176488841406 0.0410950461945} O15 69 0.0 1
1 {} {0.432151695046 0.172999931068 0.101271978911} H13 70 0.0 1
8 {} {0.583281614226 0.177889083143 0.715044123012} O16 71 0.0 1
1 {} {0.682596907801 0.174619030732 0.654914575615} H14 72 0.0 1
7 {} {0.47097438097 0.684518867008 0.632987410105} N 73 0.0 1
1 {} {0.45822289106 0.725294500861 0.640191944029} H16 74 0.0 1
9 {} {0.807908018281 0.672182599431 0.721188851358} F4 75 0.0 1
9 {} {0.391625215867 0.679985820156 0.387073012806} F5 76 0.0 1
9 {} {0.561724636299 0.681075108791 0.874965810875} F3 77 0.0 1
9 {} {0.141378717628 0.670647649632 0.537994793532} F1 78 0.0 1
9 {} {0.420789737748 0.793308246459 0.668265307112} F2 79 0.0 1
9 {} {0.579047593018 0.795631754189 0.565521575216} 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
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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