iterations/neb0_image09_iter227.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 {} {0.472172155454 0.215247073607 0.493842510918} O1 1 1 14 {} {0.333285387819 0.214964803688 0.581715275943} Si1 2 1 14 {} {0.606194874727 0.296741608458 0.445024164852} Si2 3 1 8 {} {0.569934742452 0.451675996792 0.403320171997} O2 4 1 8 {} {0.32263326773 0.349310119946 0.676387130153} O3 5 1 14 {} {0.300123802879 0.512347631059 0.672924466182} Si3 6 1 14 {} {0.511438631861 0.59706577501 0.452644546884} Si4 7 1 1 {} {0.33451591931 0.0967368086989 0.671354092313} H1 8 1 1 {} {0.218710306967 0.211577687782 0.486578493147} H2 9 1 1 {} {0.659164331227 0.228693631424 0.324273651448} H3 10 1 1 {} {0.70552793462 0.298718524331 0.556321899563} H4 11 1 1 {} {0.155177692298 0.542720865326 0.659340831223} H5 12 1 1 {} {0.357553248816 0.567856987614 0.798511163765} H6 13 1 1 {} {0.316880866756 0.912374121327 0.430746672872} H7 14 1 1 {} {0.47432739663 0.673582093039 0.331180188195} H8 15 1 1 {} {0.614842136657 0.666567858537 0.534489636936} H10 16 1 8 {} {0.375547150534 0.578970784177 0.54317027148} O 17 1 1 {} {0.282056263443 0.85736558404 0.469232471264} 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