iterations/neb0_image02_iter35.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848117433956 0.306895372437 0.0632346306575} Si1 1 0.0 1
14 {} {0.848402628596 0.385099885646 0.444675011151} Si2 2 0.0 1
14 {} {0.09799804002 0.306845117452 0.192994664332} Si3 3 0.0 1
14 {} {0.0982277790816 0.383041839323 0.317932320972} Si4 4 0.0 1
14 {} {0.854604096436 0.540987603717 0.43549522752} Si5 5 0.0 1
14 {} {0.10369523608 0.537363059976 0.308460546836} Si6 6 0.0 1
14 {} {0.849173098724 0.458266554821 0.0651130119822} Si7 7 0.0 1
14 {} {0.844590935937 0.229084746627 0.442029264456} Si8 8 0.0 1
14 {} {0.0994487719083 0.458308439202 0.192947943592} Si9 9 0.0 1
14 {} {0.0945238493072 0.228388542428 0.314152667824} Si10 10 0.0 1
8 {} {0.36113535002 0.593269611588 0.518886456961} O1 11 0.0 1
14 {} {0.337516168607 0.656944145925 0.524546188281} Si11 12 0.0 1
8 {} {0.111618153637 0.589624523637 0.212270683747} O2 13 0.0 1
1 {} {0.0118357706504 0.593232686983 0.151842219651} H1 14 0.0 1
8 {} {0.333691804179 0.177712750363 0.541361018323} O3 15 0.0 1
1 {} {0.932883055607 0.17466649698 0.601800588937} H2 16 0.0 1
8 {} {0.0834568893365 0.17671665806 0.215996335652} O4 17 0.0 1
1 {} {0.182494329637 0.173249522047 0.155846169748} H3 18 0.0 1
14 {} {0.848367489999 0.307506758375 0.564452125288} Si12 19 0.0 1
14 {} {0.849143639924 0.383344350678 0.938993367758} Si13 20 0.0 1
14 {} {0.098342540406 0.307779595086 0.693466972379} Si14 21 0.0 1
14 {} {0.0992497646915 0.385817117972 0.81228179062} Si15 22 0.0 1
14 {} {0.84910006487 0.537116455267 0.948537121166} Si16 23 0.0 1
14 {} {0.0991053131143 0.541073636836 0.823242830534} Si17 24 0.0 1
14 {} {0.849962280651 0.463989598705 0.562542015057} Si18 25 0.0 1
14 {} {0.844651563475 0.228323969085 0.942655226979} Si19 26 0.0 1
14 {} {0.0988407101312 0.464711148997 0.693171222858} Si20 27 0.0 1
14 {} {0.0946684473471 0.229140504634 0.815001263433} Si21 28 0.0 1
8 {} {0.361845031695 0.58868416549 0.0463200785914} O5 29 0.0 1
1 {} {0.261809483918 0.593315364267 0.106024119484} H4 30 0.0 1
8 {} {0.120740505811 0.597880867993 0.746970306019} O6 31 0.0 1
1 {} {0.0248177537539 0.622349055025 0.736609425764} H5 32 0.0 1
8 {} {0.333521673633 0.176696968181 0.0410806672621} O7 33 0.0 1
1 {} {0.932638972402 0.17333424707 0.101326414906} H6 34 0.0 1
8 {} {0.0837119590314 0.178219472022 0.714757070355} O8 35 0.0 1
1 {} {0.183101620555 0.174809670717 0.654721096759} H7 36 0.0 1
14 {} {0.347996973884 0.306873321487 0.0632742415478} Si22 37 0.0 1
14 {} {0.348671363538 0.384940088498 0.444310851677} Si23 38 0.0 1
14 {} {0.598062925372 0.306846665656 0.192853290982} Si24 39 0.0 1
14 {} {0.598829092971 0.382977386811 0.317816021348} Si25 40 0.0 1
14 {} {0.355123394178 0.539479166066 0.433379419879} Si26 41 0.0 1
14 {} {0.605437345652 0.537744418497 0.308335679965} Si27 42 0.0 1
14 {} {0.349821301555 0.458146650978 0.0660137833077} Si28 43 0.0 1
14 {} {0.344647048396 0.228930780858 0.441933263347} Si29 44 0.0 1
14 {} {0.600118162737 0.458455941731 0.193551336221} Si30 45 0.0 1
14 {} {0.594623306612 0.228415685786 0.314034839846} Si31 46 0.0 1
8 {} {0.847736791041 0.59507896823 0.521698145308} O9 47 0.0 1
1 {} {0.942446694551 0.621078306204 0.520279716791} H8 48 0.0 1
8 {} {0.613919544318 0.589380051555 0.210854637143} O10 49 0.0 1
1 {} {0.512905967568 0.593307795637 0.151450442467} H9 50 0.0 1
8 {} {0.833586011521 0.177937141674 0.541630412019} O11 51 0.0 1
1 {} {0.432882369518 0.174425412249 0.601590915001} H10 52 0.0 1
8 {} {0.583674953238 0.176728059242 0.215912608908} O12 53 0.0 1
1 {} {0.682639738768 0.173281290278 0.155687047701} H11 54 0.0 1
14 {} {0.348204702438 0.307341238247 0.564409331638} Si32 55 0.0 1
14 {} {0.349015204903 0.383397064234 0.939385873072} Si33 56 0.0 1
14 {} {0.598276596645 0.307668191361 0.693307423568} Si34 57 0.0 1
14 {} {0.599020636415 0.385610462373 0.812386771325} Si35 58 0.0 1
14 {} {0.347812349614 0.536669659199 0.950134608331} Si36 59 0.0 1
14 {} {0.596724758822 0.53924892313 0.824234611231} Si37 60 0.0 1
14 {} {0.349324047756 0.463691258478 0.563271414669} Si38 61 0.0 1
14 {} {0.344573886163 0.228300290076 0.942751292748} Si39 62 0.0 1
14 {} {0.599861626513 0.464094235952 0.69252419995} Si40 63 0.0 1
14 {} {0.594590404217 0.229083010958 0.815033593652} Si41 64 0.0 1
8 {} {0.862011478516 0.589347276392 0.0444787123772} O13 65 0.0 1
1 {} {0.762124675987 0.593537574864 0.104822167112} H12 66 0.0 1
8 {} {0.592711270582 0.59422389647 0.742632682953} O14 67 0.0 1
14 {} {0.601718459979 0.658398982128 0.742249787307} Si42 68 0.0 1
8 {} {0.833701483299 0.176747750602 0.0410516314486} O15 69 0.0 1
1 {} {0.432545294724 0.173256387321 0.101260669011} H13 70 0.0 1
8 {} {0.58359829494 0.178132189568 0.714880406546} O16 71 0.0 1
1 {} {0.682970619752 0.174798974557 0.654789850624} H14 72 0.0 1
7 {} {0.462088670044 0.682865607196 0.636929452053} N 73 0.0 1
1 {} {0.456093214903 0.723871092751 0.639790804032} H16 74 0.0 1
9 {} {0.80441893683 0.673733266609 0.721547559399} F4 75 0.0 1
9 {} {0.376957286149 0.679864965355 0.390244201111} F5 76 0.0 1
9 {} {0.559623587753 0.681015296986 0.876724348674} F3 77 0.0 1
9 {} {0.132161228089 0.669579588377 0.545004797366} F1 78 0.0 1
9 {} {0.434635688606 0.792329968469 0.658976794372} F2 79 0.0 1
9 {} {0.571123053733 0.779809517647 0.545083639785} 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
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@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
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@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