iterations/neb0_image02_iter28.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 {} {0.848086951035 0.306884498255 0.0632263854883} Si1 1 0.0 1
14 {} {0.848388513029 0.385088652876 0.444658254284} Si2 2 0.0 1
14 {} {0.0979692122121 0.306842353697 0.193030378915} Si3 3 0.0 1
14 {} {0.0982163829563 0.383025283526 0.317962623923} Si4 4 0.0 1
14 {} {0.854706329414 0.541001438985 0.435464158648} Si5 5 0.0 1
14 {} {0.103572292376 0.537274302867 0.3083244819} Si6 6 0.0 1
14 {} {0.848925020993 0.458169780874 0.065262994657} Si7 7 0.0 1
14 {} {0.844542792488 0.229072940523 0.442026524509} Si8 8 0.0 1
14 {} {0.0993163470236 0.458252910834 0.192902777785} Si9 9 0.0 1
14 {} {0.0944905501581 0.228385189107 0.314165257782} Si10 10 0.0 1
8 {} {0.361387085304 0.593547976938 0.518679421397} O1 11 0.0 1
14 {} {0.338265544822 0.656957898161 0.524592862312} Si11 12 0.0 1
8 {} {0.11167292901 0.589597086914 0.212207136034} O2 13 0.0 1
1 {} {0.0118712699479 0.593269115968 0.151847986479} H1 14 0.0 1
8 {} {0.333629854735 0.177707589332 0.54137864045} O3 15 0.0 1
1 {} {0.932844967583 0.174656273346 0.601826032693} H2 16 0.0 1
8 {} {0.0834029318116 0.176716409405 0.215998273455} O4 17 0.0 1
1 {} {0.182461036764 0.17323476768 0.155852179049} H3 18 0.0 1
14 {} {0.848295700432 0.307495865992 0.564421384609} Si12 19 0.0 1
14 {} {0.849152261227 0.383334917765 0.93898444867} Si13 20 0.0 1
14 {} {0.0982604877277 0.307760037582 0.693478799478} Si14 21 0.0 1
14 {} {0.0992161226122 0.385759008208 0.812228185392} Si15 22 0.0 1
14 {} {0.848770944664 0.536957133877 0.948799006511} Si16 23 0.0 1
14 {} {0.0986526168079 0.541158156296 0.823139386104} Si17 24 0.0 1
14 {} {0.849929057712 0.463961829025 0.56241900215} Si18 25 0.0 1
14 {} {0.844598746681 0.228314488861 0.942668426321} Si19 26 0.0 1
14 {} {0.0988630646149 0.464506171341 0.692967336268} Si20 27 0.0 1
14 {} {0.0946034156544 0.229142819632 0.814992926031} Si21 28 0.0 1
8 {} {0.361654232545 0.588697848419 0.0463144859839} O5 29 0.0 1
1 {} {0.261683241728 0.593316825455 0.106081272117} H4 30 0.0 1
8 {} {0.119492739656 0.597589858283 0.747134465362} O6 31 0.0 1
1 {} {0.0255981817261 0.62264121958 0.735889519389} H5 32 0.0 1
8 {} {0.333459990847 0.176686774101 0.041096715611} O7 33 0.0 1
1 {} {0.932596988193 0.173319220411 0.101353109488} H6 34 0.0 1
8 {} {0.0836586624219 0.178215303103 0.714771226257} O8 35 0.0 1
1 {} {0.183052427729 0.174797265559 0.65473688917} H7 36 0.0 1
14 {} {0.347961984736 0.306858233739 0.0632711944876} Si22 37 0.0 1
14 {} {0.348701321112 0.38483803858 0.444232162506} Si23 38 0.0 1
14 {} {0.598036962488 0.306843285072 0.19287862272} Si24 39 0.0 1
14 {} {0.598841725419 0.382983326511 0.317797054431} Si25 40 0.0 1
14 {} {0.35500059104 0.539857998466 0.43401594584} Si26 41 0.0 1
14 {} {0.605468144441 0.537696677398 0.308270640864} Si27 42 0.0 1
14 {} {0.349827824389 0.458099147413 0.0660717173993} Si28 43 0.0 1
14 {} {0.344607663243 0.228915564369 0.441935548291} Si29 44 0.0 1
14 {} {0.600036973548 0.458435599987 0.193631305868} Si30 45 0.0 1
14 {} {0.594573174691 0.228394587862 0.314023392146} Si31 46 0.0 1
8 {} {0.84747596987 0.595170208154 0.521428735517} O9 47 0.0 1
1 {} {0.942513570664 0.621045777281 0.520621127543} H8 48 0.0 1
8 {} {0.613966027376 0.589314632485 0.210625439186} O10 49 0.0 1
1 {} {0.512919738299 0.593306793573 0.151262865197} H9 50 0.0 1
8 {} {0.83354138676 0.177934950098 0.541649648019} O11 51 0.0 1
1 {} {0.432819452602 0.174413649189 0.601618687033} H10 52 0.0 1
8 {} {0.583633522113 0.176709505118 0.215893551514} O12 53 0.0 1
1 {} {0.682605002756 0.173251681155 0.155659335182} H11 54 0.0 1
14 {} {0.348121266637 0.307299889749 0.56441159152} Si32 55 0.0 1
14 {} {0.34898871531 0.383373872241 0.939350429583} Si33 56 0.0 1
14 {} {0.598210505432 0.307640164204 0.693308348759} Si34 57 0.0 1
14 {} {0.599041272653 0.385552729634 0.812412336901} Si35 58 0.0 1
14 {} {0.348140492863 0.536623755999 0.950081709868} Si36 59 0.0 1
14 {} {0.596904467594 0.539624303662 0.823703856034} Si37 60 0.0 1
14 {} {0.349451577572 0.463522706165 0.563224809097} Si38 61 0.0 1
14 {} {0.344492109251 0.228292825995 0.942761127498} Si39 62 0.0 1
14 {} {0.599916210119 0.464057446908 0.692572285294} Si40 63 0.0 1
14 {} {0.594525368172 0.229075552297 0.815046826738} Si41 64 0.0 1
8 {} {0.862124048832 0.589309567148 0.0445006521597} O13 65 0.0 1
1 {} {0.762262393264 0.593448795166 0.104717448469} H12 66 0.0 1
8 {} {0.592234897067 0.594439105642 0.742533879494} O14 67 0.0 1
14 {} {0.60184263063 0.658545699334 0.741906299642} Si42 68 0.0 1
8 {} {0.833651626864 0.176736441656 0.0410684512838} O15 69 0.0 1
1 {} {0.432508819832 0.173232658583 0.101265397789} H13 70 0.0 1
8 {} {0.583542094691 0.178128211364 0.714888489636} O16 71 0.0 1
1 {} {0.682923231229 0.174791639597 0.654793811933} H14 72 0.0 1
7 {} {0.463625119218 0.683385161021 0.636067276078} N 73 0.0 1
1 {} {0.456419967521 0.724200492307 0.639752808008} H16 74 0.0 1
9 {} {0.805606244527 0.673641006554 0.721405287922} F4 75 0.0 1
9 {} {0.377728092362 0.679851078379 0.388862259227} F5 76 0.0 1
9 {} {0.559068848833 0.681044806281 0.876683380297} F3 77 0.0 1
9 {} {0.13348201924 0.669606814724 0.545514406606} F1 78 0.0 1
9 {} {0.43249779189 0.792454329186 0.660653632138} F2 79 0.0 1
9 {} {0.570912910956 0.779146381031 0.546994602284} 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
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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