./iterations/neb0_image01_iter45.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 {} {0.847876493169 0.306668847265 0.0634487412357} Si1 1 0.0 1
14 {} {0.848070783626 0.385057612219 0.444802187068} Si2 2 0.0 1
14 {} {0.0977260031997 0.306701188524 0.193194509374} Si3 3 0.0 1
14 {} {0.0979825947186 0.382973741202 0.318076441689} Si4 4 0.0 1
14 {} {0.853435378818 0.540700115938 0.434985769123} Si5 5 0.0 1
14 {} {0.103139253203 0.537189484378 0.3088246949} Si6 6 0.0 1
14 {} {0.849576536184 0.458156140337 0.0647194543031} Si7 7 0.0 1
14 {} {0.844303450876 0.228860568639 0.441985061734} Si8 8 0.0 1
14 {} {0.0991290164621 0.458258212256 0.193162669473} Si9 9 0.0 1
14 {} {0.0943388222758 0.228207962823 0.314206867021} Si10 10 0.0 1
8 {} {0.36299051594 0.592987374352 0.517917249061} O1 11 0.0 1
14 {} {0.345421412201 0.656985379665 0.521510992876} Si11 12 0.0 1
8 {} {0.111435465544 0.58957046853 0.213038664201} O2 13 0.0 1
1 {} {0.011634889772 0.593023759592 0.152710804431} H1 14 0.0 1
8 {} {0.333507526837 0.17765020086 0.541558164348} O3 15 0.0 1
1 {} {0.932735012081 0.174518285982 0.601922744693} H2 16 0.0 1
8 {} {0.0832987289183 0.17655435268 0.216022754294} O4 17 0.0 1
1 {} {0.182306410855 0.173104868142 0.155826912935} H3 18 0.0 1
14 {} {0.847787233664 0.307323406722 0.564262521814} Si12 19 0.0 1
14 {} {0.849073091691 0.383070549277 0.939013377724} Si13 20 0.0 1
14 {} {0.0979307540671 0.307421861573 0.693081145511} Si14 21 0.0 1
14 {} {0.0989670727995 0.385348119246 0.812083583602} Si15 22 0.0 1
14 {} {0.849881322703 0.536926752609 0.948665289989} Si16 23 0.0 1
14 {} {0.0987782552539 0.5407947775 0.822274413719} Si17 24 0.0 1
14 {} {0.849756809786 0.463904384903 0.563237707419} Si18 25 0.0 1
14 {} {0.844254958992 0.228115156669 0.942730862441} Si19 26 0.0 1
14 {} {0.0986713208597 0.464142330147 0.693218411987} Si20 27 0.0 1
14 {} {0.0942809165702 0.22886937092 0.814962293082} Si21 28 0.0 1
8 {} {0.36096509989 0.588598341881 0.0461173323646} O5 29 0.0 1
1 {} {0.261393180666 0.59316343845 0.106084513285} H4 30 0.0 1
8 {} {0.11193307088 0.596384412009 0.742404909969} O6 31 0.0 1
1 {} {0.0155733344217 0.621221461731 0.740707932199} H5 32 0.0 1
8 {} {0.333249941285 0.176438343035 0.0410707901655} O7 33 0.0 1
1 {} {0.932408881332 0.17317004727 0.101343758414} H6 34 0.0 1
8 {} {0.0834926371941 0.177860801322 0.714960956471} O8 35 0.0 1
1 {} {0.182841969232 0.174537618351 0.65486043189} H7 36 0.0 1
14 {} {0.347695760889 0.306622355915 0.0635027087459} Si22 37 0.0 1
14 {} {0.348271005085 0.384987484656 0.444564500538} Si23 38 0.0 1
14 {} {0.597756484727 0.306572160787 0.193001945808} Si24 39 0.0 1
14 {} {0.598392006388 0.382827489378 0.317758678059} Si25 40 0.0 1
14 {} {0.355525059357 0.538955171325 0.43294660622} Si26 41 0.0 1
14 {} {0.605474611584 0.536890245494 0.307160868598} Si27 42 0.0 1
14 {} {0.348656406951 0.457890964642 0.0656284763494} Si28 43 0.0 1
14 {} {0.344460002834 0.228792798859 0.441950742576} Si29 44 0.0 1
14 {} {0.599822779603 0.457989945532 0.192284944789} Si30 45 0.0 1
14 {} {0.594388957328 0.228110121825 0.314038794035} Si31 46 0.0 1
8 {} {0.842849922319 0.595664564315 0.51753183801} O9 47 0.0 1
1 {} {0.939863208605 0.620896973286 0.517986660546} H8 48 0.0 1
8 {} {0.613577221939 0.588892088073 0.210718694449} O10 49 0.0 1
1 {} {0.512387476495 0.592848385046 0.151601776837} H9 50 0.0 1
8 {} {0.833428655608 0.177776713042 0.541745217719} O11 51 0.0 1
1 {} {0.432740169123 0.174380589219 0.601774741248} H10 52 0.0 1
8 {} {0.583445758614 0.176426271703 0.215944917805} O12 53 0.0 1
1 {} {0.682394928806 0.173031352308 0.155687975583} H11 54 0.0 1
14 {} {0.348021098173 0.307276032603 0.564203857679} Si32 55 0.0 1
14 {} {0.348487649085 0.383031707058 0.939264099321} Si33 56 0.0 1
14 {} {0.597893313522 0.307424536873 0.693308997974} Si34 57 0.0 1
14 {} {0.598730530867 0.385219632741 0.812616054377} Si35 58 0.0 1
14 {} {0.347252129561 0.536519063603 0.950215552983} Si36 59 0.0 1
14 {} {0.596789946937 0.538811403413 0.824763049903} Si37 60 0.0 1
14 {} {0.349015517788 0.463456430859 0.56396770065} Si38 61 0.0 1
14 {} {0.344124454939 0.228063498902 0.942819786358} Si39 62 0.0 1
14 {} {0.599507949083 0.463573805233 0.692588849474} Si40 63 0.0 1
14 {} {0.594192415953 0.228866187851 0.815082192305} Si41 64 0.0 1
8 {} {0.861761204021 0.589253326456 0.0443708371133} O13 65 0.0 1
1 {} {0.761917744253 0.593255156625 0.104716823816} H12 66 0.0 1
8 {} {0.591974251263 0.593710790992 0.742980853171} O14 67 0.0 1
14 {} {0.603436580847 0.657770229662 0.740928272806} Si42 68 0.0 1
8 {} {0.833478956331 0.176512053948 0.041036444623} O15 69 0.0 1
1 {} {0.432275971386 0.17303270524 0.101267937929} H13 70 0.0 1
8 {} {0.583427157269 0.177880643882 0.715038064442} O16 71 0.0 1
1 {} {0.682791909171 0.174606215072 0.654918790837} H14 72 0.0 1
7 {} {0.468308168059 0.683884831841 0.634486864281} N 73 0.0 1
1 {} {0.457942222505 0.724836603987 0.640157292859} H16 74 0.0 1
9 {} {0.807578192551 0.672248981715 0.721553245894} F4 75 0.0 1
9 {} {0.390725579064 0.680343616865 0.387694888246} F5 76 0.0 1
9 {} {0.562283619756 0.681156078093 0.874840460167} F3 77 0.0 1
9 {} {0.140371749697 0.670596463641 0.536482031761} F1 78 0.0 1
9 {} {0.42355608054 0.79352176719 0.666157050958} F2 79 0.0 1
9 {} {0.578919745669 0.795567139002 0.563966311651} 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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end