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 {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 @data 70 63 0 0 45 38 0 0 21 19 0 0 58 42 0 0 3 1 0 0 27 20 0 0 22 6 0 0 56 54 0 0 37 3 0 0 60 26 0 1 62 24 0 1 17 16 0 0 54 43 0 0 45 43 0 0 27 25 0 0 26 21 0 0 40 10 0 0 44 6 0 0 77 11 0 0 61 36 0 0 38 0 0 0 2 0 0 0 57 19 0 0 13 12 0 0 25 0 0 0 47 46 0 0 75 11 0 0 62 60 0 1 24 1 0 0 18 7 0 0 54 37 0 0 29 28 0 0 57 56 0 0 56 18 0 0 58 28 0 0 42 8 0 0 39 38 0 0 67 66 0 0 66 59 0 0 3 2 0 0 57 55 0 0 19 0 0 0 61 27 0 0 63 25 0 0 49 48 0 0 54 20 0 0 68 33 0 0 44 39 0 0 62 57 0 0 68 25 0 0 8 6 0 0 53 52 0 0 52 45 0 0 45 7 0 0 72 11 0 0 50 7 0 0 72 67 0 0 35 34 0 0 48 41 0 0 11 10 0 0 8 5 0 0 39 1 0 0 61 32 0 0 51 14 0 0 50 15 0 0 21 20 0 0 63 61 0 0 55 42 0 0 38 36 0 0 31 30 0 0 26 24 0 1 65 64 0 0 43 9 0 0 76 67 0 0 18 1 0 0 8 3 0 0 9 7 0 0 55 21 0 0 19 6 0 0 44 42 0 0 36 2 0 0 63 56 0 0 44 41 0 0 71 70 0 0 16 9 0 0 9 2 0 0 69 32 0 0 39 37 0 0 64 22 0 0 34 27 0 0 20 18 0 0 55 36 0 0 43 14 0 0 46 4 0 0 30 23 0 0 60 37 0 0 12 5 0 0 74 67 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 70 63 {0 0 0} 0 1 45 38 {0 0 0} 0 2 19 21 {1 0 0} 0 3 42 58 {0 0 -1} 0 4 3 1 {-1 0 0} 0 5 20 27 {0 0 0} 0 6 22 6 {0 0 1} 0 7 56 54 {0 0 0} 0 8 3 37 {0 0 0} 0 9 26 60 {0 0 0} 0 10 62 24 {0 0 0} 0 11 17 16 {0 0 0} 0 12 54 43 {0 0 0} 0 13 43 45 {0 0 0} 0 14 25 27 {1 0 0} 0 15 26 21 {0 0 0} 0 16 40 10 {0 0 0} 0 17 44 6 {0 0 0} 0 18 11 77 {0 0 0} 0 19 61 36 {0 0 1} 0 20 0 38 {0 0 0} 0 21 0 2 {1 0 0} 0 22 57 19 {0 0 0} 0 23 13 12 {0 0 0} 0 24 25 0 {0 0 1} 0 25 47 46 {0 0 0} 0 26 75 11 {0 0 0} 0 27 62 60 {0 0 0} 0 28 1 24 {0 0 0} 0 29 7 18 {0 0 0} 0 30 37 54 {0 0 0} 0 31 28 29 {0 0 0} 0 32 57 56 {0 0 0} 0 33 18 56 {0 0 0} 0 34 28 58 {0 0 -1} 0 35 8 42 {0 0 0} 0 36 38 39 {0 0 0} 0 37 67 66 {0 0 0} 0 38 59 66 {0 0 0} 0 39 3 2 {0 0 0} 0 40 57 55 {0 0 0} 0 41 0 19 {0 0 -1} 0 42 27 61 {0 0 0} 0 43 63 25 {0 0 0} 0 44 48 49 {0 0 0} 0 45 54 20 {0 0 0} 0 46 68 33 {0 0 0} 0 47 39 44 {0 0 0} 0 48 62 57 {0 0 0} 0 49 25 68 {0 0 1} 0 50 6 8 {1 0 0} 0 51 53 52 {0 0 0} 0 52 45 52 {0 0 0} 0 53 45 7 {0 0 0} 0 54 72 11 {0 0 0} 0 55 50 7 {0 0 0} 0 56 72 67 {0 0 0} 0 57 34 35 {0 0 0} 0 58 41 48 {0 0 0} 0 59 10 11 {0 0 0} 0 60 8 5 {0 0 0} 0 61 1 39 {0 0 0} 0 62 61 32 {0 0 1} 0 63 14 51 {0 0 0} 0 64 50 15 {0 0 0} 0 65 20 21 {0 0 0} 0 66 63 61 {0 0 0} 0 67 55 42 {0 0 1} 0 68 38 36 {0 0 0} 0 69 30 31 {0 0 0} 0 70 26 24 {-1 0 0} 0 71 64 65 {0 0 0} 0 72 9 43 {0 0 0} 0 73 76 67 {0 0 0} 0 74 1 18 {0 0 0} 0 75 8 3 {0 0 0} 0 76 7 9 {1 0 0} 0 77 55 21 {0 0 0} 0 78 19 6 {0 0 1} 0 79 44 42 {0 0 0} 0 80 36 2 {0 0 0} 0 81 56 63 {0 0 0} 0 82 41 44 {0 0 0} 0 83 70 71 {0 0 0} 0 84 16 9 {0 0 0} 0 85 2 9 {0 0 0} 0 86 69 32 {0 0 0} 0 87 39 37 {0 0 0} 0 88 22 64 {0 0 1} 0 89 27 34 {0 0 0} 0 90 20 18 {-1 0 0} 0 91 55 36 {0 0 1} 0 92 43 14 {0 0 0} 0 93 46 4 {0 0 0} 0 94 23 30 {0 0 0} 0 95 60 37 {0 0 0} 0 96 12 5 {0 0 0} 0 97 67 74 {0 0 0} 0 @end @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