iterations/neb0_image01_iter64.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 {} {0.847963235813 0.306737490543 0.0634230381228} Si1 1 0.0 1
14 {} {0.848008059574 0.385096520888 0.444802395788} Si2 2 0.0 1
14 {} {0.0977873056143 0.306755486967 0.193322160526} Si3 3 0.0 1
14 {} {0.0978582195827 0.383030598798 0.31811824979} Si4 4 0.0 1
14 {} {0.853493488937 0.540641716076 0.435083666439} Si5 5 0.0 1
14 {} {0.102898732525 0.537078307251 0.308631763834} Si6 6 0.0 1
14 {} {0.849963714312 0.458189075178 0.0647114791788} Si7 7 0.0 1
14 {} {0.844391493292 0.228884989565 0.441996486347} Si8 8 0.0 1
14 {} {0.0989791977683 0.458188046745 0.193106020608} Si9 9 0.0 1
14 {} {0.0944150530821 0.228224465771 0.314251616788} Si10 10 0.0 1
8 {} {0.362008458224 0.593027296904 0.517978455208} O1 11 0.0 1
14 {} {0.344836285482 0.657010037022 0.521224804837} Si11 12 0.0 1
8 {} {0.111236595569 0.589568702858 0.213106224493} O2 13 0.0 1
1 {} {0.0115324043035 0.59311718863 0.152756852063} H1 14 0.0 1
8 {} {0.333663702959 0.177692195517 0.541553166} O3 15 0.0 1
1 {} {0.932859756908 0.174502923666 0.601871373945} H2 16 0.0 1
8 {} {0.0834382297125 0.176578643947 0.216011128529} O4 17 0.0 1
1 {} {0.182418745426 0.173110263667 0.155809083596} H3 18 0.0 1
14 {} {0.847917270907 0.307364204228 0.564253783956} Si12 19 0.0 1
14 {} {0.849182355175 0.38317449406 0.939065505103} Si13 20 0.0 1
14 {} {0.0980982473906 0.307493470673 0.693157285877} Si14 21 0.0 1
14 {} {0.0989643717224 0.385372052107 0.812077620306} Si15 22 0.0 1
14 {} {0.850183993046 0.536917256402 0.948994698618} Si16 23 0.0 1
14 {} {0.098889389803 0.540663431645 0.822720795162} Si17 24 0.0 1
14 {} {0.849667190725 0.463862543542 0.563133616574} Si18 25 0.0 1
14 {} {0.844345787325 0.22813743768 0.942669294487} Si19 26 0.0 1
14 {} {0.0986454594041 0.464073392267 0.693289763506} Si20 27 0.0 1
14 {} {0.0943819088179 0.228907601818 0.814922664975} Si21 28 0.0 1
8 {} {0.360986721854 0.588619302212 0.0462503278233} O5 29 0.0 1
1 {} {0.26136304031 0.593239535166 0.106218778816} H4 30 0.0 1
8 {} {0.111369359883 0.596317957864 0.742732573162} O6 31 0.0 1
1 {} {0.0139753134711 0.621447185913 0.740913623261} H5 32 0.0 1
8 {} {0.333396414921 0.176449756905 0.0410483643547} O7 33 0.0 1
1 {} {0.932518604557 0.173168423714 0.101303901087} H6 34 0.0 1
8 {} {0.0836372325926 0.177882111396 0.714950890228} O8 35 0.0 1
1 {} {0.182970646998 0.174536968392 0.65485337505} H7 36 0.0 1
14 {} {0.347742032552 0.306641942385 0.0635105885566} Si22 37 0.0 1
14 {} {0.348305438163 0.384911157839 0.444389318549} Si23 38 0.0 1
14 {} {0.597849733788 0.306654405961 0.19314168822} Si24 39 0.0 1
14 {} {0.598432041485 0.382968211395 0.317696917962} Si25 40 0.0 1
14 {} {0.355223010303 0.538833018305 0.432815819936} Si26 41 0.0 1
14 {} {0.605583997557 0.536871079381 0.307177062442} Si27 42 0.0 1
14 {} {0.348686961995 0.457827384218 0.0658458671665} Si28 43 0.0 1
14 {} {0.344544749961 0.228835129019 0.441944645865} Si29 44 0.0 1
14 {} {0.600216756696 0.457995417353 0.191998807336} Si30 45 0.0 1
14 {} {0.594473633973 0.228149872395 0.314089336147} Si31 46 0.0 1
8 {} {0.843087369498 0.595701662801 0.517698744806} O9 47 0.0 1
1 {} {0.939509828074 0.620976028944 0.517574406443} H8 48 0.0 1
8 {} {0.613655637587 0.588961444476 0.210878304551} O10 49 0.0 1
1 {} {0.512410217663 0.592946652175 0.151831429427} H9 50 0.0 1
8 {} {0.833556069194 0.177777271525 0.541713532} O11 51 0.0 1
1 {} {0.432895679122 0.174397093777 0.601744290489} H10 52 0.0 1
8 {} {0.583551372368 0.176459862834 0.215957931109} O12 53 0.0 1
1 {} {0.682495848665 0.173047944137 0.155714072982} H11 54 0.0 1
14 {} {0.348061756227 0.307298931163 0.564155329103} Si32 55 0.0 1
14 {} {0.348479464485 0.383052182575 0.939325998268} Si33 56 0.0 1
14 {} {0.597977227875 0.307406885428 0.69327712163} Si34 57 0.0 1
14 {} {0.598811297179 0.38514115681 0.812711223477} Si35 58 0.0 1
14 {} {0.347780909765 0.536487920421 0.950363192569} Si36 59 0.0 1
14 {} {0.597378824806 0.538618875813 0.824976771837} Si37 60 0.0 1
14 {} {0.349016543705 0.46326243968 0.563878303378} Si38 61 0.0 1
14 {} {0.344225730334 0.228082973232 0.942782434993} Si39 62 0.0 1
14 {} {0.599518959628 0.463438886443 0.69278759866} Si40 63 0.0 1
14 {} {0.594287827728 0.228880469575 0.815042199976} Si41 64 0.0 1
8 {} {0.861836744125 0.589392626101 0.0442723387325} O13 65 0.0 1
1 {} {0.76179424165 0.593322567815 0.104574417149} H12 66 0.0 1
8 {} {0.591910039701 0.593673651068 0.74307912589} O14 67 0.0 1
14 {} {0.603092712307 0.6577534093 0.741426966504} Si42 68 0.0 1
8 {} {0.833593389416 0.176530617546 0.0410106407363} O15 69 0.0 1
1 {} {0.432392264918 0.173043202781 0.101261958205} H13 70 0.0 1
8 {} {0.583580280663 0.177877406734 0.715029411141} O16 71 0.0 1
1 {} {0.682927923416 0.174590212683 0.654914669651} H14 72 0.0 1
7 {} {0.467540265715 0.683659277416 0.634605504715} N 73 0.0 1
1 {} {0.457090638737 0.724706417572 0.640562481334} H16 74 0.0 1
9 {} {0.806596551578 0.672054710549 0.720934657589} F4 75 0.0 1
9 {} {0.391362295155 0.680312572825 0.388346283732} F5 76 0.0 1
9 {} {0.562126055902 0.680874638456 0.875466218708} F3 77 0.0 1
9 {} {0.139304914632 0.670215811479 0.535854952507} F1 78 0.0 1
9 {} {0.425154493543 0.7935924434 0.664930911432} F2 79 0.0 1
9 {} {0.579734984642 0.796147381588 0.56264299771} 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