iterations/neb0_image01_iter32.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 {} {0.847823269831 0.306661860275 0.0634232271731} Si1 1 0.0 1
14 {} {0.848039721018 0.385028141832 0.44473533623} Si2 2 0.0 1
14 {} {0.0976893098771 0.306685921553 0.19320255895} Si3 3 0.0 1
14 {} {0.0979683009836 0.382913760203 0.318094263873} Si4 4 0.0 1
14 {} {0.853437683539 0.540667471619 0.434810513906} Si5 5 0.0 1
14 {} {0.103441988464 0.537170486185 0.308923696598} Si6 6 0.0 1
14 {} {0.849267415056 0.457981990762 0.0649539555365} Si7 7 0.0 1
14 {} {0.844257406898 0.22885532556 0.44194555776} Si8 8 0.0 1
14 {} {0.0991517556459 0.458167514997 0.193096030031} Si9 9 0.0 1
14 {} {0.0942769403289 0.228207171956 0.314255492448} Si10 10 0.0 1
8 {} {0.36433405108 0.59343949891 0.517889492404} O1 11 0.0 1
14 {} {0.345403012886 0.657372697296 0.521046637475} Si11 12 0.0 1
8 {} {0.111462327617 0.58952572739 0.212960832178} O2 13 0.0 1
1 {} {0.0116744982766 0.593069540652 0.152582950924} H1 14 0.0 1
8 {} {0.333395545113 0.177636642543 0.541587583556} O3 15 0.0 1
1 {} {0.932649023855 0.174517475123 0.601974839709} H2 16 0.0 1
8 {} {0.0832052645432 0.176556279089 0.216022696092} O4 17 0.0 1
1 {} {0.182232344701 0.173091871524 0.155853377953} H3 18 0.0 1
14 {} {0.847730592805 0.307306327753 0.564244187207} Si12 19 0.0 1
14 {} {0.849067654754 0.383019403656 0.938964539175} Si13 20 0.0 1
14 {} {0.0978188185838 0.307375838837 0.693093187118} Si14 21 0.0 1
14 {} {0.0989281549591 0.385275098219 0.812086799139} Si15 22 0.0 1
14 {} {0.849277673132 0.536804322523 0.948710429799} Si16 23 0.0 1
14 {} {0.0983495981055 0.540735152537 0.822395149674} Si17 24 0.0 1
14 {} {0.849736091029 0.463890149926 0.562964057628} Si18 25 0.0 1
14 {} {0.844197431722 0.228107238141 0.94271042223} Si19 26 0.0 1
14 {} {0.0986270985949 0.46410063402 0.693363007463} Si20 27 0.0 1
14 {} {0.0942096116739 0.228869166588 0.815016321516} Si21 28 0.0 1
8 {} {0.360986558337 0.588569165275 0.0460593340518} O5 29 0.0 1
1 {} {0.261247298139 0.593138220118 0.10605198942} H4 30 0.0 1
8 {} {0.113683160526 0.5960106851 0.742234881405} O6 31 0.0 1
1 {} {0.0150593325643 0.621742293961 0.740062837982} H5 32 0.0 1
8 {} {0.333161876957 0.176436636775 0.0410975356481} O7 33 0.0 1
1 {} {0.932326792921 0.173154594831 0.101396506194} H6 34 0.0 1
8 {} {0.0833982459682 0.177865564988 0.714973689367} O8 35 0.0 1
1 {} {0.182748151152 0.174531351943 0.654874319938} H7 36 0.0 1
14 {} {0.34761982661 0.306612622744 0.0634342907759} Si22 37 0.0 1
14 {} {0.34837944313 0.384862088911 0.444404699012} Si23 38 0.0 1
14 {} {0.597736454559 0.306552530911 0.192991625099} Si24 39 0.0 1
14 {} {0.598455500015 0.382753955022 0.317781941975} Si25 40 0.0 1
14 {} {0.355668325272 0.539178065494 0.433287347382} Si26 41 0.0 1
14 {} {0.60511209238 0.536927250078 0.307389363547} Si27 42 0.0 1
14 {} {0.3487445041 0.457865386004 0.0655406022083} Si28 43 0.0 1
14 {} {0.344407440344 0.228762542641 0.441898622596} Si29 44 0.0 1
14 {} {0.599579118855 0.457916464619 0.192460900538} Si30 45 0.0 1
14 {} {0.594344458742 0.228094153428 0.314041438843} Si31 46 0.0 1
8 {} {0.842651339465 0.595756929327 0.517345980127} O9 47 0.0 1
1 {} {0.939949951562 0.620858355387 0.518392985415} H8 48 0.0 1
8 {} {0.613605116288 0.588787233504 0.210505803962} O10 49 0.0 1
1 {} {0.512429764333 0.592829259584 0.151351931049} H9 50 0.0 1
8 {} {0.833354130081 0.177786453203 0.54178767315} O11 51 0.0 1
1 {} {0.432612542439 0.174360939593 0.601815828778} H10 52 0.0 1
8 {} {0.583383432099 0.176408519198 0.215906509865} O12 53 0.0 1
1 {} {0.682320636177 0.172996394032 0.155637688453} H11 54 0.0 1
14 {} {0.347884691709 0.307198146203 0.564256991335} Si32 55 0.0 1
14 {} {0.348451562323 0.38301797465 0.939228102044} Si33 56 0.0 1
14 {} {0.597833403247 0.307392678951 0.693276990334} Si34 57 0.0 1
14 {} {0.598747741752 0.385222160454 0.812615512034} Si35 58 0.0 1
14 {} {0.347196278029 0.536546300249 0.949884097702} Si36 59 0.0 1
14 {} {0.59655781693 0.538965655658 0.824486860444} Si37 60 0.0 1
14 {} {0.349100109245 0.463455763026 0.563774183435} Si38 61 0.0 1
14 {} {0.34405364093 0.228059928281 0.942798585323} Si39 62 0.0 1
14 {} {0.599618482873 0.463675266882 0.69279784179} Si40 63 0.0 1
14 {} {0.594108419219 0.228860562852 0.815150348973} Si41 64 0.0 1
8 {} {0.862049491491 0.589138658916 0.0443996999686} O13 65 0.0 1
1 {} {0.761946528041 0.593186149094 0.104722000142} H12 66 0.0 1
8 {} {0.591383856387 0.594039141847 0.742679335449} O14 67 0.0 1
14 {} {0.604364339715 0.658175067341 0.740932149882} Si42 68 0.0 1
8 {} {0.83340818186 0.176508133693 0.0410764760532} O15 69 0.0 1
1 {} {0.432209274738 0.173008972515 0.101274573326} H13 70 0.0 1
8 {} {0.583329188039 0.177887693322 0.71503157798} O16 71 0.0 1
1 {} {0.682692220272 0.174607091618 0.654911475608} H14 72 0.0 1
7 {} {0.469646748987 0.683896652364 0.633410832971} N 73 0.0 1
1 {} {0.458215861004 0.724957671799 0.640090885766} H16 74 0.0 1
9 {} {0.808097235997 0.672220096884 0.721493568406} F4 75 0.0 1
9 {} {0.391510408896 0.67996624947 0.387720212602} F5 76 0.0 1
9 {} {0.561952240182 0.681114957093 0.874892215213} F3 77 0.0 1
9 {} {0.140223959041 0.670718190454 0.537499221733} F1 78 0.0 1
9 {} {0.423217632189 0.793394555952 0.666531270729} F2 79 0.0 1
9 {} {0.577625272053 0.795430222921 0.565682839328} 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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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end