iterations/neb0_image02_iter26.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 {} {0.848090324227 0.30688817761 0.0632209052699} Si1 1 0.0 1
14 {} {0.848389966734 0.385088541883 0.444662104922} Si2 2 0.0 1
14 {} {0.0979793637858 0.306844284532 0.193024213502} Si3 3 0.0 1
14 {} {0.0982099873508 0.383026635171 0.317959151} Si4 4 0.0 1
14 {} {0.854726808608 0.541023717579 0.435500000552} Si5 5 0.0 1
14 {} {0.103580274035 0.537279233193 0.308332496958} Si6 6 0.0 1
14 {} {0.848908448517 0.458171963371 0.0652681212406} Si7 7 0.0 1
14 {} {0.844558459156 0.229079230356 0.442025865509} Si8 8 0.0 1
14 {} {0.0993316042603 0.458254595661 0.192891570066} Si9 9 0.0 1
14 {} {0.0945000422112 0.228387784477 0.314164602579} Si10 10 0.0 1
8 {} {0.362001470228 0.593693804596 0.518492892341} O1 11 0.0 1
14 {} {0.337351404117 0.656979684012 0.524535978616} Si11 12 0.0 1
8 {} {0.111656055225 0.589599330416 0.212199872787} O2 13 0.0 1
1 {} {0.0118713115081 0.593271765337 0.151829497316} H1 14 0.0 1
8 {} {0.333645506634 0.177711086622 0.541374897887} O3 15 0.0 1
1 {} {0.932853372899 0.174657740452 0.601818598142} H2 16 0.0 1
8 {} {0.0834085647328 0.176719145605 0.215991940948} O4 17 0.0 1
1 {} {0.182471986259 0.173237783844 0.155851730029} H3 18 0.0 1
14 {} {0.848323712195 0.307499831426 0.564431978319} Si12 19 0.0 1
14 {} {0.84915500187 0.383342857717 0.938987693676} Si13 20 0.0 1
14 {} {0.0982834909521 0.307766004635 0.693493109172} Si14 21 0.0 1
14 {} {0.0992207021743 0.385757645515 0.812223268052} Si15 22 0.0 1
14 {} {0.848567335583 0.536970729337 0.94877451474} Si16 23 0.0 1
14 {} {0.0986214255481 0.54124933411 0.823175741492} Si17 24 0.0 1
14 {} {0.849923888786 0.463959258247 0.562402001421} Si18 25 0.0 1
14 {} {0.844619301707 0.228319000105 0.942658126411} Si19 26 0.0 1
14 {} {0.0988378890187 0.464497113297 0.692978580623} Si20 27 0.0 1
14 {} {0.094623020914 0.229149290014 0.814987211504} Si21 28 0.0 1
8 {} {0.361711552725 0.588692649515 0.0463286149583} O5 29 0.0 1
1 {} {0.261698323874 0.593319990321 0.106063803489} H4 30 0.0 1
8 {} {0.119052771887 0.598031850728 0.746852544376} O6 31 0.0 1
1 {} {0.0265292382914 0.622247873514 0.736217541731} H5 32 0.0 1
8 {} {0.333470583275 0.176692517994 0.0410987305787} O7 33 0.0 1
1 {} {0.932610118156 0.173321653679 0.101346635991} H6 34 0.0 1
8 {} {0.0836688917093 0.178221421509 0.714763769138} O8 35 0.0 1
1 {} {0.183062049218 0.174801547887 0.654735431209} H7 36 0.0 1
14 {} {0.347974464697 0.306862241493 0.063266389814} Si22 37 0.0 1
14 {} {0.348702806193 0.38483737517 0.444227593602} Si23 38 0.0 1
14 {} {0.598043292759 0.306850129115 0.192878035473} Si24 39 0.0 1
14 {} {0.598851363487 0.382986548128 0.317802449939} Si25 40 0.0 1
14 {} {0.355041495544 0.540018980433 0.434174656863} Si26 41 0.0 1
14 {} {0.605483864398 0.537690700842 0.308257184914} Si27 42 0.0 1
14 {} {0.349879195022 0.458110666329 0.06608611804} Si28 43 0.0 1
14 {} {0.344618615005 0.228919531875 0.441931305928} Si29 44 0.0 1
14 {} {0.600050667238 0.458431793692 0.193637893537} Si30 45 0.0 1
14 {} {0.594582362426 0.228403477665 0.314029349533} Si31 46 0.0 1
8 {} {0.84756938041 0.595177857692 0.52154052405} O9 47 0.0 1
1 {} {0.942590642682 0.621039170212 0.520565190928} H8 48 0.0 1
8 {} {0.613907552842 0.589338341071 0.210715552506} O10 49 0.0 1
1 {} {0.51293402958 0.593317686662 0.151275229518} H9 50 0.0 1
8 {} {0.833550213943 0.177939124129 0.541646440063} O11 51 0.0 1
1 {} {0.43283457726 0.1744138842 0.601610818453} H10 52 0.0 1
8 {} {0.583639862504 0.176719259196 0.21589307779} O12 53 0.0 1
1 {} {0.682615868865 0.173257929213 0.15566710933} H11 54 0.0 1
14 {} {0.348130857508 0.307299996794 0.564421207328} Si32 55 0.0 1
14 {} {0.349000796613 0.383385230586 0.939366440082} Si33 56 0.0 1
14 {} {0.598229182958 0.307645345664 0.693308058078} Si34 57 0.0 1
14 {} {0.599045730545 0.385561612383 0.812405385197} Si35 58 0.0 1
14 {} {0.348159940865 0.536622678738 0.950046083169} Si36 59 0.0 1
14 {} {0.596845113517 0.539696693755 0.8236735575} Si37 60 0.0 1
14 {} {0.349459973091 0.463536982653 0.563231952922} Si38 61 0.0 1
14 {} {0.344508967524 0.228297557851 0.942752633061} Si39 62 0.0 1
14 {} {0.599928475549 0.464084054232 0.692596355291} Si40 63 0.0 1
14 {} {0.594543683786 0.229080084491 0.815043622881} Si41 64 0.0 1
8 {} {0.862153639117 0.589310756485 0.0445180725981} O13 65 0.0 1
1 {} {0.762273655196 0.593463843686 0.104693945771} H12 66 0.0 1
8 {} {0.592195353498 0.594490256097 0.742476375066} O14 67 0.0 1
14 {} {0.601824553374 0.658508506155 0.742057314298} Si42 68 0.0 1
8 {} {0.8336586072 0.176743903846 0.0410704515285} O15 69 0.0 1
1 {} {0.432518941954 0.173237166911 0.101265022339} H13 70 0.0 1
8 {} {0.583552009108 0.178132601706 0.714882582613} O16 71 0.0 1
1 {} {0.682934830092 0.174793199669 0.654794040432} H14 72 0.0 1
7 {} {0.463365096128 0.682939563552 0.636254434164} N 73 0.0 1
1 {} {0.456391198209 0.723882057637 0.639632913733} H16 74 0.0 1
9 {} {0.805725046205 0.673674759747 0.721395343106} F4 75 0.0 1
9 {} {0.377949073269 0.679713081208 0.389205391011} F5 76 0.0 1
9 {} {0.559015738234 0.681060155213 0.876806461528} F3 77 0.0 1
9 {} {0.132357525984 0.669638025478 0.545745016859} F1 78 0.0 1
9 {} {0.433137475375 0.792424384488 0.660182605103} F2 79 0.0 1
9 {} {0.570752683019 0.779142032923 0.546557409037} 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