iterations/neb0_image08_iter131.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status: finished#MD System 2.0 @Title neb0_image08 @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 {} {0.470923322877 0.221603923204 0.490394036775} O1 1 1 14 {} {0.331172438319 0.220501029652 0.576899602148} Si1 2 1 14 {} {0.605767050362 0.304822596669 0.446232861451} Si2 3 1 8 {} {0.570544814847 0.459564579622 0.403363282532} O2 4 1 8 {} {0.324411391486 0.349856048937 0.679272632905} O3 5 1 14 {} {0.300509373564 0.512688123005 0.67549702588} Si3 6 1 14 {} {0.508895595786 0.603837982349 0.45334088765} Si4 7 1 1 {} {0.328333867196 0.0976139083021 0.659545551199} H1 8 1 1 {} {0.216303484059 0.226183323805 0.4823378776} H2 9 1 1 {} {0.66235771261 0.236172882467 0.327047155209} H3 10 1 1 {} {0.702103744454 0.309917172227 0.560519331942} H4 11 1 1 {} {0.155050970285 0.542015057447 0.663716815757} H5 12 1 1 {} {0.358536067429 0.568794647596 0.800574869063} H6 13 1 1 {} {0.331307906766 0.865761953852 0.431177926986} H7 14 1 1 {} {0.471166947982 0.677915863921 0.330896472527} H8 15 1 1 {} {0.608865760511 0.678401246264 0.535382995841} H10 16 1 8 {} {0.373713888806 0.579817912786 0.543818149945} O 17 1 1 {} {0.290121847635 0.817049716474 0.471040439482} 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 2 15 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 4 1 {0 0 0} 0 7 3 2 {0 0 0} 0 8 5 11 {0 0 0} 0 9 7 1 {0 0 0} 0 10 8 1 {0 0 0} 0 11 6 3 {0 0 0} 0 12 5 4 {0 0 0} 0 13 10 2 {0 0 0} 0 14 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