iterations/neb0_image01_iter31.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 {} {0.847822921485 0.306661506183 0.0634205416634} Si1 1 0.0 1
14 {} {0.848042207294 0.385027021686 0.444737699952} Si2 2 0.0 1
14 {} {0.0976873020275 0.306686130078 0.193205989227} Si3 3 0.0 1
14 {} {0.097969781308 0.382913459268 0.318091526751} Si4 4 0.0 1
14 {} {0.853455351729 0.540673367128 0.434816092452} Si5 5 0.0 1
14 {} {0.103431257999 0.537162676939 0.308896959406} Si6 6 0.0 1
14 {} {0.849255434158 0.457975039942 0.0649668538877} Si7 7 0.0 1
14 {} {0.844251669105 0.228854554724 0.441948888718} Si8 8 0.0 1
14 {} {0.0991449142106 0.458162622029 0.193095554474} Si9 9 0.0 1
14 {} {0.0942737064658 0.22820681456 0.314254464422} Si10 10 0.0 1
8 {} {0.364326616261 0.593455285404 0.51789878309} O1 11 0.0 1
14 {} {0.345434650499 0.657363317465 0.521066844147} Si11 12 0.0 1
8 {} {0.111461685461 0.589524930236 0.212952819215} O2 13 0.0 1
1 {} {0.01168503881 0.593070811286 0.152583385631} H1 14 0.0 1
8 {} {0.333391138961 0.177635368929 0.541589020596} O3 15 0.0 1
1 {} {0.932642090958 0.174518204443 0.601977209819} H2 16 0.0 1
8 {} {0.0832024134884 0.176555788046 0.216023293305} O4 17 0.0 1
1 {} {0.182225738146 0.173091620115 0.155856236919} H3 18 0.0 1
14 {} {0.847725625524 0.307306872265 0.564240144941} Si12 19 0.0 1
14 {} {0.849066396326 0.38302032897 0.938967919104} Si13 20 0.0 1
14 {} {0.0978133597569 0.307376148517 0.693098608327} Si14 21 0.0 1
14 {} {0.0989266346618 0.385273970415 0.812074786021} Si15 22 0.0 1
14 {} {0.849255325578 0.53678992518 0.948748752958} Si16 23 0.0 1
14 {} {0.0983062905542 0.540765806736 0.822366327116} Si17 24 0.0 1
14 {} {0.849733046041 0.463886850002 0.562953707371} Si18 25 0.0 1
14 {} {0.844192445176 0.228106188457 0.942715261346} Si19 26 0.0 1
14 {} {0.0986282455739 0.4640842402 0.693341577262} Si20 27 0.0 1
14 {} {0.0942039173786 0.228869446975 0.81501438316} Si21 28 0.0 1
8 {} {0.36095967392 0.588568576434 0.0460579300895} O5 29 0.0 1
1 {} {0.26124763168 0.593137182649 0.106049854837} H4 30 0.0 1
8 {} {0.113848608713 0.59590523312 0.742315476138} O6 31 0.0 1
1 {} {0.0149216502958 0.621824808112 0.739983193628} H5 32 0.0 1
8 {} {0.333159415463 0.176435829795 0.0410990740754} O7 33 0.0 1
1 {} {0.932319581735 0.173154276074 0.101399622676} H6 34 0.0 1
8 {} {0.0833959317005 0.177865339947 0.714975308426} O8 35 0.0 1
1 {} {0.182740341138 0.174531670172 0.654876408826} H7 36 0.0 1
14 {} {0.347617182385 0.306612742879 0.0634324545567} Si22 37 0.0 1
14 {} {0.348380680849 0.384854200084 0.444404994894} Si23 38 0.0 1
14 {} {0.597732013961 0.306552361209 0.1929939091} Si24 39 0.0 1
14 {} {0.598457482752 0.382754514164 0.317775685533} Si25 40 0.0 1
14 {} {0.355651227392 0.539190777152 0.433314723767} Si26 41 0.0 1
14 {} {0.605128719568 0.53692090022 0.307372497754} Si27 42 0.0 1
14 {} {0.348742830126 0.457862572759 0.0655405839809} Si28 43 0.0 1
14 {} {0.344403006362 0.228761305374 0.441902276206} Si29 44 0.0 1
14 {} {0.599571957637 0.457914705989 0.192469506342} Si30 45 0.0 1
14 {} {0.594339916014 0.228091667179 0.3140374556} Si31 46 0.0 1
8 {} {0.842639987808 0.5957585248 0.517319582461} O9 47 0.0 1
1 {} {0.939940207818 0.620853837492 0.518423475544} H8 48 0.0 1
8 {} {0.613603289963 0.588783588929 0.210483452771} O10 49 0.0 1
1 {} {0.512438094624 0.592827472741 0.151339048022} H9 50 0.0 1
8 {} {0.833352186076 0.177786035981 0.541790649282} O11 51 0.0 1
1 {} {0.432601613977 0.174360689711 0.601817560662} H10 52 0.0 1
8 {} {0.583382181885 0.176405998384 0.215903743097} O12 53 0.0 1
1 {} {0.682314285828 0.172994745769 0.155634435495} H11 54 0.0 1
14 {} {0.347877160306 0.307196578221 0.564254837499} Si32 55 0.0 1
14 {} {0.348450499567 0.38301747196 0.939228710506} Si33 56 0.0 1
14 {} {0.597829556367 0.307391697599 0.693278375291} Si34 57 0.0 1
14 {} {0.598748307942 0.385218912371 0.81260933503} Si35 58 0.0 1
14 {} {0.347224980909 0.536543503101 0.949892414865} Si36 59 0.0 1
14 {} {0.596579052323 0.538991534008 0.824454914804} Si37 60 0.0 1
14 {} {0.349109333815 0.463437715513 0.563769605448} Si38 61 0.0 1
14 {} {0.344047660325 0.228059332169 0.942802038053} Si39 62 0.0 1
14 {} {0.599619693748 0.463669791004 0.692792445412} Si40 63 0.0 1
14 {} {0.594105287272 0.228860575833 0.815148501292} Si41 64 0.0 1
8 {} {0.862050765494 0.589133926849 0.0444014227484} O13 65 0.0 1
1 {} {0.761966225082 0.593176848033 0.104708682931} H12 66 0.0 1
8 {} {0.591355130448 0.594050394183 0.742681871375} O14 67 0.0 1
14 {} {0.604436248436 0.658170774238 0.740959149411} Si42 68 0.0 1
8 {} {0.833406705156 0.176506510463 0.0410790072877} O15 69 0.0 1
1 {} {0.432203855031 0.173008171418 0.101274046635} H13 70 0.0 1
8 {} {0.583325817772 0.17788764264 0.715031700827} O16 71 0.0 1
1 {} {0.6826835394 0.174608065359 0.654912175551} H14 72 0.0 1
7 {} {0.469730465666 0.683986601916 0.633355350876} N 73 0.0 1
1 {} {0.458227744474 0.724946159185 0.640093685205} H16 74 0.0 1
9 {} {0.808078635176 0.672218352521 0.721468461951} F4 75 0.0 1
9 {} {0.39154658142 0.679968875656 0.387643614905} F5 76 0.0 1
9 {} {0.561926087743 0.681113372552 0.874906226641} F3 77 0.0 1
9 {} {0.140310895628 0.670714921186 0.537545040132} F1 78 0.0 1
9 {} {0.42302142089 0.793385939654 0.666671382824} F2 79 0.0 1
9 {} {0.577736107561 0.79544278784 0.565671786761} 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
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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