iterations/neb0_image01_iter21.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 {} {0.847822300995 0.306657850007 0.0633963106143} Si1 1 0.0 1
14 {} {0.848068749239 0.385016393297 0.444768771366} Si2 2 0.0 1
14 {} {0.0976696536923 0.306689260211 0.193236507518} Si3 3 0.0 1
14 {} {0.0979852322567 0.382914446269 0.318059924444} Si4 4 0.0 1
14 {} {0.853646887924 0.540736803646 0.434880610461} Si5 5 0.0 1
14 {} {0.103298100513 0.537095055698 0.308579750958} Si6 6 0.0 1
14 {} {0.849147901944 0.457915796822 0.0650896963894} Si7 7 0.0 1
14 {} {0.844191624678 0.228843859757 0.441995141442} Si8 8 0.0 1
14 {} {0.0990770217536 0.458116211041 0.193092488727} Si9 9 0.0 1
14 {} {0.0942451758006 0.228199565016 0.31423091077} Si10 10 0.0 1
8 {} {0.364260399664 0.593565347016 0.518070749064} O1 11 0.0 1
14 {} {0.34611939564 0.65746354167 0.520930638927} Si11 12 0.0 1
8 {} {0.111446451719 0.589509231904 0.212896574733} O2 13 0.0 1
1 {} {0.0117970784852 0.593079395908 0.152598192283} H1 14 0.0 1
8 {} {0.333346825965 0.177625804486 0.541591221056} O3 15 0.0 1
1 {} {0.932580166566 0.174526653719 0.602002324044} H2 16 0.0 1
8 {} {0.0831713068557 0.176553248771 0.21604046293} O4 17 0.0 1
1 {} {0.182166491344 0.173090702806 0.1558819772} H3 18 0.0 1
14 {} {0.847679073005 0.307314932002 0.564203186948} Si12 19 0.0 1
14 {} {0.849053413466 0.383032969145 0.939005906626} Si13 20 0.0 1
14 {} {0.097762794297 0.307382855543 0.693158456154} Si14 21 0.0 1
14 {} {0.0989125032383 0.38526821899 0.811937261209} Si15 22 0.0 1
14 {} {0.849070579121 0.536659005011 0.949161486376} Si16 23 0.0 1
14 {} {0.0978524282089 0.540791937137 0.822507350836} Si17 24 0.0 1
14 {} {0.849707710558 0.463849180228 0.562871619335} Si18 25 0.0 1
14 {} {0.844143802555 0.228092587112 0.942776145065} Si19 26 0.0 1
14 {} {0.0986425277012 0.4639060603 0.693112054281} Si20 27 0.0 1
14 {} {0.0941464379543 0.228870442441 0.814981006388} Si21 28 0.0 1
8 {} {0.360696764488 0.588557487766 0.0460166989332} O5 29 0.0 1
1 {} {0.261248579557 0.593126830145 0.106035901111} H4 30 0.0 1
8 {} {0.112855710396 0.595855234605 0.742643931108} O6 31 0.0 1
1 {} {0.0161360082137 0.621959448632 0.739254980887} H5 32 0.0 1
8 {} {0.3331346508 0.176429897621 0.0411042061116} O7 33 0.0 1
1 {} {0.932253825864 0.173152627958 0.10143165223} H6 34 0.0 1
8 {} {0.0833727984312 0.177864540527 0.715001472205} O8 35 0.0 1
1 {} {0.182667641939 0.174536373054 0.654895493891} H7 36 0.0 1
14 {} {0.347595573553 0.306614786116 0.0634185903807} Si22 37 0.0 1
14 {} {0.348390511415 0.384779329469 0.444419175881} Si23 38 0.0 1
14 {} {0.59768321972 0.306552256569 0.193016107618} Si24 39 0.0 1
14 {} {0.598477494912 0.382765533095 0.317704261812} Si25 40 0.0 1
14 {} {0.355451237574 0.539284273586 0.433537166215} Si26 41 0.0 1
14 {} {0.605340006439 0.536861383188 0.307143144699} Si27 42 0.0 1
14 {} {0.348734982907 0.45783816824 0.0655459240843} Si28 43 0.0 1
14 {} {0.344359885567 0.22874686854 0.441951770045} Si29 44 0.0 1
14 {} {0.599499751047 0.457901054449 0.192558028054} Si30 45 0.0 1
14 {} {0.594295674095 0.228063234283 0.313988621726} Si31 46 0.0 1
8 {} {0.842559776154 0.595781710644 0.517082572346} O9 47 0.0 1
1 {} {0.939811383031 0.620799202191 0.518700452745} H8 48 0.0 1
8 {} {0.613582041238 0.588742614783 0.210295673897} O10 49 0.0 1
1 {} {0.512514250703 0.592810061196 0.151212890039} H9 50 0.0 1
8 {} {0.833330271989 0.177783802363 0.541808131236} O11 51 0.0 1
1 {} {0.432499710039 0.17435976035 0.601836023968} H10 52 0.0 1
8 {} {0.5833672566 0.176383068638 0.215886510202} O12 53 0.0 1
1 {} {0.682257361324 0.172980422927 0.155601047826} H11 54 0.0 1
14 {} {0.347805824569 0.307186517432 0.564233892438} Si32 55 0.0 1
14 {} {0.348443506143 0.383013825641 0.93923880389} Si33 56 0.0 1
14 {} {0.597791290525 0.307383853835 0.693289045167} Si34 57 0.0 1
14 {} {0.598750034014 0.38518438932 0.812547753095} Si35 58 0.0 1
14 {} {0.347503569642 0.536508230967 0.950024175707} Si36 59 0.0 1
14 {} {0.596816272168 0.539235173209 0.824188820631} Si37 60 0.0 1
14 {} {0.349200277294 0.463243630331 0.563751219815} Si38 61 0.0 1
14 {} {0.343985732331 0.228050053521 0.9428494397} Si39 62 0.0 1
14 {} {0.599624950184 0.463604252595 0.692700363375} Si40 63 0.0 1
14 {} {0.594079292626 0.228858095019 0.815116969119} Si41 64 0.0 1
8 {} {0.862075017489 0.58907969498 0.0443710400059} O13 65 0.0 1
1 {} {0.762144428045 0.593083068966 0.104584006622} H12 66 0.0 1
8 {} {0.59106414348 0.59418727737 0.742655105196} O14 67 0.0 1
14 {} {0.604770528673 0.658193909343 0.741126598754} Si42 68 0.0 1
8 {} {0.833389625026 0.176492475205 0.0410936928468} O15 69 0.0 1
1 {} {0.432155266486 0.173001965505 0.101270818123} H13 70 0.0 1
8 {} {0.583290695927 0.177889405922 0.715043642219} O16 71 0.0 1
1 {} {0.682603738457 0.17461909621 0.654917337335} H14 72 0.0 1
7 {} {0.470929090719 0.68438336861 0.632945563865} N 73 0.0 1
1 {} {0.458192025862 0.725147886788 0.640153098802} H16 74 0.0 1
9 {} {0.807949743776 0.672194616601 0.721203314011} F4 75 0.0 1
9 {} {0.391785442317 0.679935167826 0.38720936985} F5 76 0.0 1
9 {} {0.561702501413 0.681085553807 0.874990019888} F3 77 0.0 1
9 {} {0.140913988552 0.670677077647 0.538029928066} F1 78 0.0 1
9 {} {0.420839326883 0.793332866434 0.668219770136} F2 79 0.0 1
9 {} {0.579107948534 0.795565527541 0.565350377051} 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