iterations/neb0_image09_iter27.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (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 WyckoffPosition int -1 @end @data 8 {} {0.471532124951 0.214661655674 0.494850192049} O1 1 1 14 {} {0.336171654961 0.217327595815 0.587135216138} Si1 2 1 14 {} {0.602920884429 0.299057036015 0.444477568109} Si2 3 1 8 {} {0.55846373203 0.450967703011 0.401190949903} O2 4 1 8 {} {0.328512897642 0.356252517844 0.674364391119} O3 5 1 14 {} {0.29551942992 0.517123251079 0.669375086993} Si3 6 1 14 {} {0.506577294576 0.598998272392 0.450699033578} Si4 7 1 1 {} {0.34219893666 0.104692805956 0.683937774863} H1 8 1 1 {} {0.217968632706 0.207813492443 0.496791006011} H2 9 1 1 {} {0.658566302677 0.228622231105 0.326129564983} H3 10 1 1 {} {0.702857941222 0.307455872613 0.554739132924} H4 11 1 1 {} {0.148546618052 0.534404109529 0.661477676646} H5 12 1 1 {} {0.346243836669 0.573128716912 0.796727812442} H6 13 1 1 {} {0.322622912967 0.88035067744 0.413731840607} H7 14 1 1 {} {0.486152757884 0.674795072624 0.323187237879} H8 15 1 1 {} {0.609624986462 0.665614939117 0.535055510295} H10 16 1 8 {} {0.368684231433 0.586022868543 0.536732301567} O 17 1 1 {} {0.30692098614 0.855229128908 0.48045569857} H14 18 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} {10 10 10 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10 0 0} {0 10 0} {0 0 10}} {{0.1 0 0} {0 0.1 0} {0 0 0.1}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 12 5 0 0 1 0 0 0 2 0 0 0 14 6 0 0 16 5 0 0 15 6 0 0 16 6 0 0 4 1 0 0 3 2 0 0 11 5 0 0 7 1 0 0 8 1 0 0 6 3 0 0 5 4 0 0 10 2 0 0 9 2 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 12 5 {0 0 0} 0 1 0 1 {0 0 0} 0 2 0 2 {0 0 0} 0 3 14 6 {0 0 0} 0 4 16 5 {0 0 0} 0 5 15 6 {0 0 0} 0 6 16 6 {0 0 0} 0 7 4 1 {0 0 0} 0 8 3 2 {0 0 0} 0 9 5 11 {0 0 0} 0 10 7 1 {0 0 0} 0 11 8 1 {0 0 0} 0 12 6 3 {0 0 0} 0 13 5 4 {0 0 0} 0 14 10 2 {0 0 0} 0 15 9 2 {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