iterations/neb0_image01_iter2.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status: terminated#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 WyckoffPosition int -1 @end @data 6 {} {0.202513875157 0.529169486258 0.30567275506} C1 1 1 14 {} {0.25645473174 0.492203826276 0.263822038893} Si1 2 1 14 {} {0.155808050103 0.537694045053 0.224702110766} Si2 3 1 8 {} {0.269078811599 0.525417683554 0.166082197059} O1 4 1 8 {} {0.296399597198 0.512470998801 0.334841017376} O2 5 1 6 {} {0.254479696661 0.39900623596 0.256812056171} C2 6 1 6 {} {0.124281306669 0.457966883427 0.206921654383} C3 7 1 8 {} {0.180311598144 0.563486951751 0.130398499184} O3 8 1 8 {} {0.120462706337 0.598862290185 0.251532070066} O4 9 1 14 {} {0.34789851647 0.541382200968 0.339887801901} Si3 10 1 7 {} {0.382644821657 0.478474726223 0.381523562506} N1 11 1 14 {} {0.437093197727 0.476949601078 0.340691374393} Si4 12 1 14 {} {0.362259017379 0.424287594622 0.464322794313} Si5 13 1 7 {} {0.333145679131 0.462121668189 0.549729548238} N2 14 1 7 {} {0.459065256845 0.556683797586 0.346876509539} N3 15 1 1 {} {0.190895492385 0.500576557058 0.364179489507} H1 16 1 1 {} {0.210327964775 0.580008006813 0.329874675579} H2 17 1 1 {} {0.243496588231 0.545404174652 0.135341160816} H3 18 1 1 {} {0.249324087784 0.376072117444 0.32269979937} H4 19 1 1 {} {0.286205616299 0.380033678502 0.230014535873} H5 20 1 1 {} {0.227703765918 0.381909994566 0.212099574613} H6 21 1 1 {} {0.0977590385044 0.464127778891 0.156873172149} H7 22 1 1 {} {0.108748446226 0.440201567607 0.26909253027} H8 23 1 1 {} {0.14668906299 0.418167944239 0.183295382154} H9 24 1 1 {} {0.161834044699 0.58659893885 0.0871581958508} H10 25 1 1 {} {0.0920858557732 0.586484759207 0.277639687575} H11 26 1 1 {} {0.364296862683 0.561369949415 0.249954683784} H12 27 1 1 {} {0.346767192685 0.600266960079 0.400978783298} H13 28 1 1 {} {0.46110288259 0.424520702442 0.393306885693} H14 29 1 1 {} {0.439193038344 0.459624374778 0.243872952694} H15 30 1 1 {} {0.330773487614 0.375118492678 0.42406458932} H16 31 1 1 {} {0.401726047402 0.390053561077 0.503640309299} H17 32 1 1 {} {0.301522483213 0.478581534587 0.538796002657} H18 33 1 1 {} {0.34916936982 0.492485927944 0.59376171071} H19 34 1 1 {} {0.48192318487 0.5715979882 0.30081674256} H20 35 1 1 {} {0.464881987952 0.578808039855 0.406839623412} H21 36 1 6 {} {0.657682686689 0.636634913701 0.507032949227} C4 37 1 14 {} {0.618190196406 0.572794554083 0.459098164481} Si6 38 1 14 {} {0.655315161458 0.72327117171 0.462164680651} Si7 39 1 8 {} {0.615924609989 0.581072637694 0.34945186625} O5 40 1 8 {} {0.637875987355 0.498034600288 0.483369288121} O6 41 1 6 {} {0.561090020174 0.578938515817 0.508126616512} C5 42 1 6 {} {0.607740258118 0.773722719376 0.506880303095} C6 43 1 8 {} {0.650995037138 0.712538811212 0.35171362592} O7 44 1 8 {} {0.702960845667 0.764628250481 0.477841722583} O8 45 1 14 {} {0.648502744228 0.420177816875 0.455478360377} Si8 46 1 7 {} {0.603166194906 0.367981070184 0.473593470387} N4 47 1 14 {} {0.583609398753 0.318786139119 0.385086244401} Si9 48 1 14 {} {0.578513084675 0.364689777648 0.580118803638} Si10 49 1 7 {} {0.613706241354 0.383439772959 0.667048678229} N5 50 1 7 {} {0.618660890342 0.256089308852 0.347825276193} N6 51 1 1 {} {0.65354313924 0.638175094098 0.580108847033} H22 52 1 1 {} {0.691743345722 0.617810275274 0.494572982113} H23 53 1 1 {} {0.628223765544 0.623435587154 0.327648891648} H24 54 1 1 {} {0.561270591996 0.568963534769 0.580272791783} H25 55 1 1 {} {0.539009383185 0.541992964896 0.476349624733} H26 56 1 1 {} {0.546669236918 0.628912152259 0.497309300609} H27 57 1 1 {} {0.606994217962 0.824161173418 0.477508360652} H28 58 1 1 {} {0.609804889634 0.779247029217 0.579811149767} H29 59 1 1 {} {0.575678387098 0.749554764453 0.49167973119} H30 60 1 1 {} {0.65904643879 0.749914067545 0.313760520759} H31 61 1 1 {} {0.703290526413 0.799678309661 0.522457930606} H32 62 1 1 {} {0.660048675482 0.415111056686 0.358746858749} H33 63 1 1 {} {0.687679810985 0.399791308408 0.510262385521} H34 64 1 1 {} {0.541840440444 0.286750106103 0.417976456414} H35 65 1 1 {} {0.575453832653 0.361635079081 0.305508790789} H36 66 1 1 {} {0.541323770131 0.414080005845 0.586278681901} H37 67 1 1 {} {0.561290310617 0.295287773698 0.591805139555} H38 68 1 1 {} {0.620292402871 0.432030931392 0.68201147628} H39 69 1 1 {} {0.640720273293 0.354330673791 0.680138398074} H40 70 1 1 {} {0.643280700121 0.267138784166 0.303577544916} H41 71 1 1 {} {0.628216997761 0.218311180727 0.389075737425} H42 72 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} {30 20 15 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{30 0 0} {0 20 0} {0 0 15}} {{0.0333333333333 0 0} {0 0.05 0} {0 0 0.0666666666667}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 56 41 0 0 50 47 0 0 2 0 0 0 58 42 0 0 44 38 0 0 70 50 0 0 69 49 0 0 34 14 0 0 48 46 0 0 52 36 0 0 6 2 0 0 49 48 0 0 62 45 0 0 21 6 0 0 7 2 0 0 22 6 0 0 8 2 0 0 27 9 0 0 33 13 0 0 37 36 0 0 23 6 0 0 59 42 0 0 12 10 0 0 54 41 0 0 51 36 0 0 61 44 0 0 16 0 0 0 19 5 0 0 20 5 0 0 13 12 0 0 1 0 0 0 43 38 0 0 10 9 0 0 68 49 0 0 53 39 0 0 3 1 0 0 47 46 0 0 60 43 0 0 4 1 0 0 18 5 0 0 5 1 0 0 67 48 0 0 26 9 0 0 32 13 0 0 46 45 0 0 17 3 0 0 11 10 0 0 9 4 0 0 15 0 0 0 25 8 0 0 31 12 0 0 42 38 0 0 64 47 0 0 24 7 0 0 29 11 0 0 40 37 0 0 39 37 0 0 41 37 0 0 66 48 0 0 57 42 0 0 38 36 0 0 65 47 0 0 30 12 0 0 28 11 0 0 71 50 0 0 45 40 0 0 35 14 0 0 55 41 0 0 14 11 0 0 63 45 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 56 41 {0 0 0} 0 1 47 50 {0 0 0} 0 2 0 2 {0 0 0} 0 3 58 42 {0 0 0} 0 4 38 44 {0 0 0} 0 5 50 70 {0 0 0} 0 6 49 69 {0 0 0} 0 7 14 34 {0 0 0} 0 8 46 48 {0 0 0} 0 9 36 52 {0 0 0} 0 10 2 6 {0 0 0} 0 11 48 49 {0 0 0} 0 12 45 62 {0 0 0} 0 13 21 6 {0 0 0} 0 14 7 2 {0 0 0} 0 15 22 6 {0 0 0} 0 16 8 2 {0 0 0} 0 17 9 27 {0 0 0} 0 18 13 33 {0 0 0} 0 19 36 37 {0 0 0} 0 20 23 6 {0 0 0} 0 21 59 42 {0 0 0} 0 22 10 12 {0 0 0} 0 23 41 54 {0 0 0} 0 24 51 36 {0 0 0} 0 25 44 61 {0 0 0} 0 26 0 16 {0 0 0} 0 27 5 19 {0 0 0} 0 28 5 20 {0 0 0} 0 29 12 13 {0 0 0} 0 30 0 1 {0 0 0} 0 31 38 43 {0 0 0} 0 32 10 9 {0 0 0} 0 33 49 68 {0 0 0} 0 34 39 53 {0 0 0} 0 35 3 1 {0 0 0} 0 36 46 47 {0 0 0} 0 37 43 60 {0 0 0} 0 38 4 1 {0 0 0} 0 39 18 5 {0 0 0} 0 40 1 5 {0 0 0} 0 41 48 67 {0 0 0} 0 42 9 26 {0 0 0} 0 43 13 32 {0 0 0} 0 44 45 46 {0 0 0} 0 45 3 17 {0 0 0} 0 46 10 11 {0 0 0} 0 47 4 9 {0 0 0} 0 48 15 0 {0 0 0} 0 49 8 25 {0 0 0} 0 50 12 31 {0 0 0} 0 51 38 42 {0 0 0} 0 52 64 47 {0 0 0} 0 53 7 24 {0 0 0} 0 54 11 29 {0 0 0} 0 55 40 37 {0 0 0} 0 56 39 37 {0 0 0} 0 57 37 41 {0 0 0} 0 58 66 48 {0 0 0} 0 59 42 57 {0 0 0} 0 60 38 36 {0 0 0} 0 61 65 47 {0 0 0} 0 62 30 12 {0 0 0} 0 63 28 11 {0 0 0} 0 64 50 71 {0 0 0} 0 65 45 40 {0 0 0} 0 66 14 35 {0 0 0} 0 67 55 41 {0 0 0} 0 68 11 14 {0 0 0} 0 69 63 45 {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