./iterations/neb0_image09_iter53.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.84962219738 0.307924461081 0.0625822264223} Si1 1 0.0 1
14 {} {0.850228354204 0.385247025162 0.444387330554} Si2 2 0.0 1
14 {} {0.0995515765617 0.307630690762 0.192606497944} Si3 3 0.0 1
14 {} {0.0998026312094 0.383585004001 0.317884019335} Si4 4 0.0 1
14 {} {0.8604469038 0.542669342291 0.43951961889} Si5 5 0.0 1
14 {} {0.104226260978 0.537926952041 0.305045072002} Si6 6 0.0 1
14 {} {0.848551605525 0.458925564396 0.066202240302} Si7 7 0.0 1
14 {} {0.845904112915 0.229968914742 0.442265806328} Si8 8 0.0 1
14 {} {0.0997213017601 0.458730969881 0.192841143632} Si9 9 0.0 1
14 {} {0.0956498068581 0.229189517937 0.313643091736} Si10 10 0.0 1
8 {} {0.337361480326 0.59195811057 0.524452849084} O1 11 0.0 1
14 {} {0.351946619809 0.659081502621 0.517328206547} Si11 12 0.0 1
8 {} {0.112957114172 0.589507096618 0.208367561473} O2 13 0.0 1
1 {} {0.0125531069958 0.594297481744 0.149022230585} H1 14 0.0 1
8 {} {0.334887140091 0.178203020802 0.5403772008} O3 15 0.0 1
1 {} {0.933775218758 0.175291352227 0.601005341977} H2 16 0.0 1
8 {} {0.0845925175672 0.177453763349 0.215920580575} O4 17 0.0 1
1 {} {0.183591740316 0.173885524999 0.155799395192} H3 18 0.0 1
14 {} {0.850106403332 0.308189220513 0.565174314763} Si12 19 0.0 1
14 {} {0.849724349387 0.38454585661 0.938736407242} Si13 20 0.0 1
14 {} {0.099947390233 0.309588711527 0.694616675554} Si14 21 0.0 1
14 {} {0.100723215664 0.388285208347 0.812817500558} Si15 22 0.0 1
14 {} {0.852199406145 0.537650411126 0.951128707949} Si16 23 0.0 1
14 {} {0.103407998063 0.543379992598 0.820705291666} Si17 24 0.0 1
14 {} {0.851200074507 0.464302112988 0.56054164727} Si18 25 0.0 1
14 {} {0.845980197922 0.229274748042 0.942584533974} Si19 26 0.0 1
14 {} {0.101347097007 0.466866421296 0.690544556865} Si20 27 0.0 1
14 {} {0.0962046412728 0.230468912738 0.814947267966} Si21 28 0.0 1
8 {} {0.364046357709 0.589331944913 0.0468847029084} O5 29 0.0 1
1 {} {0.26360196942 0.59418108686 0.106787769452} H4 30 0.0 1
8 {} {0.109862876655 0.60444000907 0.780312847344} O6 31 0.0 1
1 {} {0.111175528402 0.625890485549 0.702417199402} H5 32 0.0 1
8 {} {0.334861870878 0.17777056646 0.0410681002023} O7 33 0.0 1
1 {} {0.933888480603 0.174070662252 0.100974784566} H6 34 0.0 1
8 {} {0.0849639800696 0.17994519451 0.713880314193} O8 35 0.0 1
1 {} {0.184526491046 0.176041406646 0.654171145777} H7 36 0.0 1
14 {} {0.349538281701 0.307957776013 0.0626622135915} Si22 37 0.0 1
14 {} {0.350022091516 0.385391964467 0.44406253712} Si23 38 0.0 1
14 {} {0.599594773112 0.308103700894 0.19252273742} Si24 39 0.0 1
14 {} {0.600434765353 0.384005204079 0.318338286277} Si25 40 0.0 1
14 {} {0.353100138313 0.54119546507 0.434761609205} Si26 41 0.0 1
14 {} {0.608336094065 0.541532746374 0.3109246988} Si27 42 0.0 1
14 {} {0.353486926222 0.458814661918 0.0686697730833} Si28 43 0.0 1
14 {} {0.345545686317 0.229759832181 0.442109243033} Si29 44 0.0 1
14 {} {0.602768607113 0.460747469255 0.198443443281} Si30 45 0.0 1
14 {} {0.595804554501 0.22967355177 0.313873746711} Si31 46 0.0 1
8 {} {0.875178501806 0.590852425344 0.539491849498} O9 47 0.0 1
1 {} {0.950005804173 0.622393796284 0.531183922796} H8 48 0.0 1
8 {} {0.61695229867 0.591346463031 0.209788188606} O10 49 0.0 1
1 {} {0.514763855731 0.595632248085 0.151776148571} H9 50 0.0 1
8 {} {0.83462814759 0.178508679325 0.540764398518} O11 51 0.0 1
1 {} {0.433946201258 0.174735236464 0.600564347334} H10 52 0.0 1
8 {} {0.585013684665 0.178037310745 0.215849675684} O12 53 0.0 1
1 {} {0.684013561066 0.174412189151 0.155735433826} H11 54 0.0 1
14 {} {0.349138668388 0.308135358097 0.564570337563} Si32 55 0.0 1
14 {} {0.350880132523 0.384774549076 0.939679654348} Si33 56 0.0 1
14 {} {0.599345082497 0.308717815543 0.693567960004} Si34 57 0.0 1
14 {} {0.600002109419 0.386823544606 0.812306790565} Si35 58 0.0 1
14 {} {0.353750820407 0.537077761685 0.953458224207} Si36 59 0.0 1
14 {} {0.600763355588 0.541637401699 0.818918460564} Si37 60 0.0 1
14 {} {0.351447738258 0.464329363861 0.56030546124} Si38 61 0.0 1
14 {} {0.34622285054 0.229271197647 0.94272808539} Si39 62 0.0 1
14 {} {0.601126229231 0.465078017596 0.690908505395} Si40 63 0.0 1
14 {} {0.595996224541 0.229981064545 0.814599149713} Si41 64 0.0 1
8 {} {0.861318369649 0.590058285342 0.0442814149304} O13 65 0.0 1
1 {} {0.762299814318 0.594683297119 0.10571649949} H12 66 0.0 1
8 {} {0.59444184247 0.597207387034 0.744276766918} O14 67 0.0 1
14 {} {0.588209152846 0.662998730122 0.745364288709} Si42 68 0.0 1
8 {} {0.834873424169 0.177766112386 0.0408948594311} O15 69 0.0 1
1 {} {0.433858021041 0.174232978162 0.101214227078} H13 70 0.0 1
8 {} {0.584810435107 0.179175197527 0.714317024314} O16 71 0.0 1
1 {} {0.684133331439 0.17558532151 0.654297280171} H14 72 0.0 1
7 {} {0.44287374457 0.688999108174 0.645833590146} N 73 0.0 1
1 {} {0.437397426381 0.752909562253 0.653603125398} H16 74 0.0 1
9 {} {0.784287651752 0.680847355166 0.71917520027} F4 75 0.0 1
9 {} {0.266370867551 0.683018582431 0.392672805205} F5 76 0.0 1
9 {} {0.546180315438 0.679131062786 0.884900024566} F3 77 0.0 1
9 {} {0.140953600506 0.661781147948 0.585469339917} F1 78 0.0 1
9 {} {0.436771884125 0.791843524162 0.659558398981} F2 79 0.0 1
9 {} {0.552317595497 0.659570603052 0.452567477057} F6 80 0.0 1
@end
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Constraints string {a b c A B G}
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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
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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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end