./iterations/neb0_image03_iter41.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848378701048 0.307111446927 0.0629672751951} Si1 1 0.0 1
14 {} {0.848922815236 0.385140111736 0.44486227367} Si2 2 0.0 1
14 {} {0.0983724299859 0.307016276841 0.192941939025} Si3 3 0.0 1
14 {} {0.0986543396755 0.38319427647 0.317763628247} Si4 4 0.0 1
14 {} {0.85568786982 0.541307080642 0.436899419499} Si5 5 0.0 1
14 {} {0.104031762992 0.537703136381 0.30777342297} Si6 6 0.0 1
14 {} {0.849990932504 0.458839255482 0.0645749304535} Si7 7 0.0 1
14 {} {0.845103015322 0.229363981485 0.4422118148} Si8 8 0.0 1
14 {} {0.0999422803074 0.458568428504 0.193382872352} Si9 9 0.0 1
14 {} {0.0949543635572 0.228593689642 0.313863169709} Si10 10 0.0 1
8 {} {0.356778071076 0.593048486507 0.522041661327} O1 11 0.0 1
14 {} {0.331595881712 0.657911302682 0.530847864411} Si11 12 0.0 1
8 {} {0.11134213142 0.589680443154 0.211732933221} O2 13 0.0 1
1 {} {0.0118657426893 0.593328497684 0.151220812182} H1 14 0.0 1
8 {} {0.334085698099 0.17785023897 0.541111640339} O3 15 0.0 1
1 {} {0.933164257123 0.174789948131 0.601512820849} H2 16 0.0 1
8 {} {0.0837622069379 0.176879645803 0.21596706139} O4 17 0.0 1
1 {} {0.182778535865 0.173375463919 0.155850055076} H3 18 0.0 1
14 {} {0.848856140766 0.307699617971 0.56454846324} Si12 19 0.0 1
14 {} {0.849065962952 0.383636616935 0.939205061665} Si13 20 0.0 1
14 {} {0.0989092753472 0.308202073504 0.693838130259} Si14 21 0.0 1
14 {} {0.0995863648058 0.386517682056 0.812314605721} Si15 22 0.0 1
14 {} {0.849588105498 0.53770065254 0.948459924034} Si16 23 0.0 1
14 {} {0.101460100942 0.542478058772 0.822981693673} Si17 24 0.0 1
14 {} {0.850178418202 0.464078419017 0.562581445139} Si18 25 0.0 1
14 {} {0.84508709521 0.228544913887 0.942747057351} Si19 26 0.0 1
14 {} {0.0991005796619 0.465566295453 0.693595321604} Si20 27 0.0 1
14 {} {0.0951922965337 0.229383009097 0.814854987011} Si21 28 0.0 1
8 {} {0.362716577545 0.588624093401 0.0467333407389} O5 29 0.0 1
1 {} {0.262806328962 0.593647449693 0.105915947931} H4 30 0.0 1
8 {} {0.132603554544 0.598700001119 0.754118500484} O6 31 0.0 1
1 {} {0.0298334618019 0.62232628648 0.734351480945} H5 32 0.0 1
8 {} {0.333891904234 0.176930965708 0.0410699477599} O7 33 0.0 1
1 {} {0.932980447203 0.173476731843 0.10116386993} H6 34 0.0 1
8 {} {0.0840913622258 0.178552978584 0.714464153229} O8 35 0.0 1
1 {} {0.183538402069 0.175041032089 0.654514043395} H7 36 0.0 1
14 {} {0.348441107425 0.307104850252 0.0630001482242} Si22 37 0.0 1
14 {} {0.348792653933 0.385437462536 0.444816685777} Si23 38 0.0 1
14 {} {0.598404191073 0.307067143762 0.192885447251} Si24 39 0.0 1
14 {} {0.599037706622 0.383194894725 0.317826897711} Si25 40 0.0 1
14 {} {0.354736793972 0.539627867359 0.433129712237} Si26 41 0.0 1
14 {} {0.605924338028 0.538473828806 0.308591993299} Si27 42 0.0 1
14 {} {0.350338237952 0.458456632086 0.0661432059919} Si28 43 0.0 1
14 {} {0.345092004807 0.229160831284 0.442042588897} Si29 44 0.0 1
14 {} {0.600803501576 0.458997877838 0.194407131328} Si30 45 0.0 1
14 {} {0.595121896661 0.228726726371 0.313906658581} Si31 46 0.0 1
8 {} {0.853827082286 0.593670671112 0.526620524999} O9 47 0.0 1
1 {} {0.941912901605 0.621856489896 0.52014073054} H8 48 0.0 1
8 {} {0.614039240314 0.590105021752 0.211747762403} O10 49 0.0 1
1 {} {0.513365856962 0.593874620196 0.152335083989} H9 50 0.0 1
8 {} {0.833903639988 0.1781155472 0.54138128371} O11 51 0.0 1
1 {} {0.433274865016 0.174467002233 0.601270649301} H10 52 0.0 1
8 {} {0.584075832264 0.177055209708 0.215926924221} O12 53 0.0 1
1 {} {0.683024653028 0.173551767373 0.155759639845} H11 54 0.0 1
14 {} {0.348663555014 0.307697028966 0.564228653318} Si32 55 0.0 1
14 {} {0.349538380842 0.383720985068 0.939672959166} Si33 56 0.0 1
14 {} {0.59864762334 0.307965562181 0.693623878808} Si34 57 0.0 1
14 {} {0.599055798004 0.38595393434 0.812068530659} Si35 58 0.0 1
14 {} {0.348222255376 0.536741881694 0.951289299263} Si36 59 0.0 1
14 {} {0.596482282281 0.539445504351 0.824433447554} Si37 60 0.0 1
14 {} {0.349069494807 0.46437788616 0.562752714733} Si38 61 0.0 1
14 {} {0.345162868905 0.228503911326 0.942810328066} Si39 62 0.0 1
14 {} {0.599609505057 0.46436455751 0.692352847251} Si40 63 0.0 1
14 {} {0.595137378949 0.229289795983 0.814742555956} Si41 64 0.0 1
8 {} {0.861459307649 0.589561010544 0.0448187176953} O13 65 0.0 1
1 {} {0.761998340503 0.594192334956 0.104987117079} H12 66 0.0 1
8 {} {0.595430175704 0.594317923356 0.74342445181} O14 67 0.0 1
14 {} {0.595789497307 0.659077469394 0.742941487379} Si42 68 0.0 1
8 {} {0.834015768794 0.176973553957 0.0409835933451} O15 69 0.0 1
1 {} {0.432893444239 0.173478634083 0.101215950769} H13 70 0.0 1
8 {} {0.583981230861 0.178340730377 0.714710555526} O16 71 0.0 1
1 {} {0.683323735833 0.174936530121 0.65465476652} H14 72 0.0 1
7 {} {0.451341764174 0.683931497851 0.643327900972} N 73 0.0 1
1 {} {0.440012079442 0.725489839701 0.650452245487} H16 74 0.0 1
9 {} {0.796217535958 0.675077058293 0.720600761168} F4 75 0.0 1
9 {} {0.36177542515 0.679519930949 0.394059811664} F5 76 0.0 1
9 {} {0.560939579904 0.68004100745 0.879858065895} F3 77 0.0 1
9 {} {0.122123064978 0.668273525273 0.548961302269} F1 78 0.0 1
9 {} {0.452892515827 0.782543797023 0.642300838305} F2 79 0.0 1
9 {} {0.579246093165 0.766865387807 0.512061951384} 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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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
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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