iterations/neb0_image01_iter73.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 {} {0.848017081888 0.306749205871 0.0634524008186} Si1 1 0.0 1
14 {} {0.847949918931 0.38508363655 0.444763305464} Si2 2 0.0 1
14 {} {0.097779541547 0.306755390994 0.193304302305} Si3 3 0.0 1
14 {} {0.0978093126817 0.382993818284 0.318165674493} Si4 4 0.0 1
14 {} {0.853412229035 0.540640653413 0.43503360266} Si5 5 0.0 1
14 {} {0.102972730786 0.537070000888 0.308717204358} Si6 6 0.0 1
14 {} {0.849965750456 0.458139362293 0.0647714646363} Si7 7 0.0 1
14 {} {0.844460212134 0.228895777291 0.442002154547} Si8 8 0.0 1
14 {} {0.0991301274862 0.458157066059 0.193096234105} Si9 9 0.0 1
14 {} {0.0944714485815 0.228240846278 0.314247140245} Si10 10 0.0 1
8 {} {0.362040354797 0.593042424467 0.517901029369} O1 11 0.0 1
14 {} {0.344397876381 0.656954001527 0.521191588713} Si11 12 0.0 1
8 {} {0.111140237344 0.589550238961 0.213119468968} O2 13 0.0 1
1 {} {0.0114707606821 0.593172510209 0.152774630828} H1 14 0.0 1
8 {} {0.3337098356 0.177695852267 0.541567489004} O3 15 0.0 1
1 {} {0.932919836126 0.174498367347 0.60185312091} H2 16 0.0 1
8 {} {0.0834875079587 0.176593271722 0.21600493894} O4 17 0.0 1
1 {} {0.182472663064 0.173120627515 0.155816286294} H3 18 0.0 1
14 {} {0.848015988116 0.307371476599 0.564287382828} Si12 19 0.0 1
14 {} {0.849241937531 0.383138575699 0.93899766005} Si13 20 0.0 1
14 {} {0.0981190016653 0.307491995959 0.693123359603} Si14 21 0.0 1
14 {} {0.0990078222956 0.385355947545 0.812177165955} Si15 22 0.0 1
14 {} {0.85024151554 0.536918905515 0.948975298333} Si16 23 0.0 1
14 {} {0.0989275572382 0.540658940686 0.822809279123} Si17 24 0.0 1
14 {} {0.849654166763 0.463862662263 0.56323437288} Si18 25 0.0 1
14 {} {0.844430598735 0.228172256193 0.942670311407} Si19 26 0.0 1
14 {} {0.0986565281506 0.464110292411 0.693337789509} Si20 27 0.0 1
14 {} {0.0944421327521 0.228920557657 0.814927931917} Si21 28 0.0 1
8 {} {0.361068336138 0.588618612763 0.0463314189135} O5 29 0.0 1
1 {} {0.261364426626 0.59323574064 0.106198384364} H4 30 0.0 1
8 {} {0.110856299715 0.596424606231 0.742826917031} O6 31 0.0 1
1 {} {0.0136904882753 0.621355351028 0.741048023126} H5 32 0.0 1
8 {} {0.333456271457 0.176454505198 0.0410329173178} O7 33 0.0 1
1 {} {0.932561697948 0.173173416387 0.101278871485} H6 34 0.0 1
8 {} {0.0836806304446 0.177894712352 0.714935726691} O8 35 0.0 1
1 {} {0.183034772852 0.174542911442 0.65485621838} H7 36 0.0 1
14 {} {0.347767816046 0.306643070413 0.063567221007} Si22 37 0.0 1
14 {} {0.348335492313 0.384883113761 0.444271292501} Si23 38 0.0 1
14 {} {0.597913557387 0.306679450238 0.193119583464} Si24 39 0.0 1
14 {} {0.598506081625 0.382967585028 0.317685538454} Si25 40 0.0 1
14 {} {0.355220232111 0.538787930825 0.432842407014} Si26 41 0.0 1
14 {} {0.605376701743 0.53689991732 0.307306672142} Si27 42 0.0 1
14 {} {0.348792587174 0.457828783526 0.0658156840443} Si28 43 0.0 1
14 {} {0.34458336892 0.22883526417 0.441935911774} Si29 44 0.0 1
14 {} {0.600198856812 0.458020139871 0.192054876104} Si30 45 0.0 1
14 {} {0.594528287802 0.228175716782 0.314094053334} Si31 46 0.0 1
8 {} {0.842942995372 0.595637715896 0.517663691903} O9 47 0.0 1
1 {} {0.9395428035 0.621054345289 0.517421882359} H8 48 0.0 1
8 {} {0.613699890957 0.588957625453 0.210920065638} O10 49 0.0 1
1 {} {0.512463889265 0.592988673229 0.151936401559} H9 50 0.0 1
8 {} {0.833603298377 0.177780438607 0.541711443601} O11 51 0.0 1
1 {} {0.432971658865 0.17440648546 0.601738366543} H10 52 0.0 1
8 {} {0.583599429783 0.176486139899 0.215970551476} O12 53 0.0 1
1 {} {0.682533196314 0.173059041251 0.155731852673} H11 54 0.0 1
14 {} {0.348092582266 0.307274620956 0.564199238782} Si32 55 0.0 1
14 {} {0.34847833639 0.383036558558 0.939305988679} Si33 56 0.0 1
14 {} {0.598015802891 0.307394467152 0.693217122348} Si34 57 0.0 1
14 {} {0.598817327295 0.385117710575 0.812804598995} Si35 58 0.0 1
14 {} {0.347831402948 0.536495243599 0.950347029806} Si36 59 0.0 1
14 {} {0.597351180866 0.538613401429 0.825011920715} Si37 60 0.0 1
14 {} {0.349018072029 0.463296356159 0.563904289367} Si38 61 0.0 1
14 {} {0.344268980654 0.228095463817 0.942786972724} Si39 62 0.0 1
14 {} {0.599537637053 0.463440929419 0.692781978571} Si40 63 0.0 1
14 {} {0.594320345187 0.228871842591 0.815053137819} Si41 64 0.0 1
8 {} {0.8618103502 0.589419441543 0.0442777289276} O13 65 0.0 1
1 {} {0.761781414018 0.593376155076 0.104540970726} H12 66 0.0 1
8 {} {0.591649362969 0.593643063547 0.743152146686} O14 67 0.0 1
14 {} {0.603125965309 0.657668679383 0.741499212193} Si42 68 0.0 1
8 {} {0.833644597008 0.176551942328 0.0409890693051} O15 69 0.0 1
1 {} {0.432440739684 0.17305096368 0.101247097447} H13 70 0.0 1
8 {} {0.583626177556 0.177868348908 0.715020136063} O16 71 0.0 1
1 {} {0.682990233154 0.174584726535 0.654914893581} H14 72 0.0 1
7 {} {0.466997560687 0.683737653398 0.634746363139} N 73 0.0 1
1 {} {0.45672238685 0.724556027221 0.640692972312} H16 74 0.0 1
9 {} {0.806190069477 0.672036388702 0.720809300645} F4 75 0.0 1
9 {} {0.391824610776 0.680261899719 0.388537229151} F5 76 0.0 1
9 {} {0.562056725397 0.680733037976 0.875552744285} F3 77 0.0 1
9 {} {0.138877520149 0.670149077749 0.535715198926} F1 78 0.0 1
9 {} {0.425940028059 0.793573938417 0.664327767541} F2 79 0.0 1
9 {} {0.579995556675 0.796440426984 0.5621976267} 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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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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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