iterations/neb0_image06_iter49.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.849111411469 0.307628804266 0.0634240692542} Si1 1 0.0 1
14 {} {0.849815811558 0.38518026996 0.443930989551} Si2 2 0.0 1
14 {} {0.0990594528411 0.30744580202 0.192187024175} Si3 3 0.0 1
14 {} {0.0991061461716 0.383562165356 0.318292298324} Si4 4 0.0 1
14 {} {0.856415166795 0.540618904783 0.436845781887} Si5 5 0.0 1
14 {} {0.102828972704 0.537587111694 0.307298745255} Si6 6 0.0 1
14 {} {0.84976331268 0.458919185242 0.0660137374347} Si7 7 0.0 1
14 {} {0.845332991024 0.229711083931 0.441972910141} Si8 8 0.0 1
14 {} {0.0997991868538 0.458646500155 0.191891957937} Si9 9 0.0 1
14 {} {0.0951701609816 0.228968198452 0.31407195469} Si10 10 0.0 1
8 {} {0.355720883292 0.592973097695 0.51890031156} O1 11 0.0 1
14 {} {0.318225636009 0.655578451775 0.520627269852} Si11 12 0.0 1
8 {} {0.111365686791 0.590131845434 0.211519226787} O2 13 0.0 1
1 {} {0.0122255825153 0.593208981583 0.150308005362} H1 14 0.0 1
8 {} {0.334587018288 0.178060695788 0.540622890831} O3 15 0.0 1
1 {} {0.933409209519 0.175236357336 0.601322364425} H2 16 0.0 1
8 {} {0.0842296075782 0.177134842149 0.216124852603} O4 17 0.0 1
1 {} {0.183091969175 0.173829138145 0.155803226493} H3 18 0.0 1
14 {} {0.849404653829 0.307988399436 0.565473196137} Si12 19 0.0 1
14 {} {0.849495227918 0.384180011023 0.93834429609} Si13 20 0.0 1
14 {} {0.0993455295603 0.3089651096 0.693517408714} Si14 21 0.0 1
14 {} {0.100093547184 0.387407870378 0.813436550729} Si15 22 0.0 1
14 {} {0.850288498924 0.537715211017 0.948111207886} Si16 23 0.0 1
14 {} {0.103667213216 0.54226705305 0.825837271833} Si17 24 0.0 1
14 {} {0.850980420716 0.463833181962 0.563376204934} Si18 25 0.0 1
14 {} {0.845327167361 0.228958012442 0.942410603281} Si19 26 0.0 1
14 {} {0.0998132120534 0.466474117657 0.691782047472} Si20 27 0.0 1
14 {} {0.0955254762126 0.22998091435 0.815171574676} Si21 28 0.0 1
8 {} {0.364390945908 0.589181633163 0.0464077512439} O5 29 0.0 1
1 {} {0.263837354161 0.593649626892 0.105486686495} H4 30 0.0 1
8 {} {0.141240803604 0.602534794548 0.768521946935} O6 31 0.0 1
1 {} {0.0524000831527 0.62049983249 0.720037553219} H5 32 0.0 1
8 {} {0.33436869533 0.177275654401 0.040936077309} O7 33 0.0 1
1 {} {0.933324760606 0.173953417902 0.101117768983} H6 34 0.0 1
8 {} {0.0845807102873 0.179179006926 0.71436100361} O8 35 0.0 1
1 {} {0.183930735648 0.175729972223 0.654323005647} H7 36 0.0 1
14 {} {0.349116456058 0.30764267434 0.0634779845474} Si22 37 0.0 1
14 {} {0.34909402862 0.385571976337 0.443505986965} Si23 38 0.0 1
14 {} {0.599090894546 0.307727050753 0.192209392421} Si24 39 0.0 1
14 {} {0.599902280655 0.383809839921 0.318816582365} Si25 40 0.0 1
14 {} {0.354656721774 0.538027888474 0.430012079385} Si26 41 0.0 1
14 {} {0.607834175822 0.538970922215 0.309183002357} Si27 42 0.0 1
14 {} {0.351612533857 0.458500560991 0.068617035413} Si28 43 0.0 1
14 {} {0.345224255271 0.229577487192 0.441772643295} Si29 44 0.0 1
14 {} {0.601819805884 0.459510216251 0.194103998226} Si30 45 0.0 1
14 {} {0.595340170792 0.229280671157 0.314161014889} Si31 46 0.0 1
8 {} {0.857758227551 0.592505337668 0.533158603498} O9 47 0.0 1
1 {} {0.940559771929 0.621119490502 0.520050775437} H8 48 0.0 1
8 {} {0.613740622588 0.591348054512 0.213138397442} O10 49 0.0 1
1 {} {0.513673389487 0.593752947003 0.152318751114} H9 50 0.0 1
8 {} {0.834330402266 0.178258339237 0.540952618413} O11 51 0.0 1
1 {} {0.433586109881 0.174840316366 0.600968387146} H10 52 0.0 1
8 {} {0.58459294659 0.177524619832 0.216027189674} O12 53 0.0 1
1 {} {0.683431469645 0.174176146711 0.155707178103} H11 54 0.0 1
14 {} {0.348886045196 0.308073071928 0.565051633926} Si32 55 0.0 1
14 {} {0.350084865339 0.384342514515 0.939120673471} Si33 56 0.0 1
14 {} {0.599014640139 0.308371217872 0.692913702573} Si34 57 0.0 1
14 {} {0.599461406523 0.386295364706 0.813216234588} Si35 58 0.0 1
14 {} {0.349743421688 0.536383462499 0.951871441889} Si36 59 0.0 1
14 {} {0.597332826186 0.538917809224 0.825185863244} Si37 60 0.0 1
14 {} {0.349720828626 0.464127708168 0.564010051355} Si38 61 0.0 1
14 {} {0.345502631579 0.228936011885 0.94255486179} Si39 62 0.0 1
14 {} {0.600505210576 0.46443888706 0.690483206866} Si40 63 0.0 1
14 {} {0.595322415115 0.229659530238 0.814937722908} Si41 64 0.0 1
8 {} {0.861083387002 0.590252799397 0.0440876711163} O13 65 0.0 1
1 {} {0.76207987746 0.594021028022 0.104992139987} H12 66 0.0 1
8 {} {0.593692070801 0.595440509065 0.742870648603} O14 67 0.0 1
14 {} {0.602278332861 0.658765228191 0.739259313199} Si42 68 0.0 1
8 {} {0.834490929597 0.177300477836 0.0407819976167} O15 69 0.0 1
1 {} {0.433239302963 0.174024473373 0.101259762669} H13 70 0.0 1
8 {} {0.584473915503 0.178670927821 0.714674691204} O16 71 0.0 1
1 {} {0.683671122671 0.175446723281 0.654439870239} H14 72 0.0 1
7 {} {0.471715613783 0.68741441401 0.618349888725} N 73 0.0 1
1 {} {0.43184018186 0.753708207886 0.656382913633} H16 74 0.0 1
9 {} {0.796371701919 0.679667996494 0.716913530584} F4 75 0.0 1
9 {} {0.312670767119 0.679928213659 0.38560453953} F5 76 0.0 1
9 {} {0.539657521831 0.682593934876 0.867639325218} F3 77 0.0 1
9 {} {0.126835572754 0.669470992363 0.573168456533} F1 78 0.0 1
9 {} {0.430139657451 0.791055579004 0.666137484462} F2 79 0.0 1
9 {} {0.599590965571 0.700787418304 0.520352294614} 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