iterations/neb0_image09_iter14.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 {} {0.471734557814 0.215356075188 0.495663645713} O1 1 1 14 {} {0.336147573587 0.216606003206 0.587847604398} Si1 2 1 14 {} {0.603974582516 0.298456364663 0.444088650825} Si2 3 1 8 {} {0.561666982262 0.450779322054 0.398782054793} O2 4 1 8 {} {0.327082665665 0.356263756693 0.675623573095} O3 5 1 14 {} {0.294600369263 0.517437117923 0.669633361071} Si3 6 1 14 {} {0.506129688389 0.598140435851 0.446987781317} Si4 7 1 1 {} {0.343058848008 0.10543679637 0.685549293568} H1 8 1 1 {} {0.217976739175 0.206486759615 0.497720951578} H2 9 1 1 {} {0.658424238512 0.226307467819 0.326070421831} H3 10 1 1 {} {0.703591483984 0.305871521966 0.555185744299} H4 11 1 1 {} {0.144448015472 0.531669627995 0.66295230695} H5 12 1 1 {} {0.345877420244 0.571875326891 0.800442014599} H6 13 1 1 {} {0.322228740903 0.886644717414 0.411009578841} H7 14 1 1 {} {0.493966684092 0.675131049785 0.319709584735} H8 15 1 1 {} {0.607880336243 0.664779865497 0.531926638844} H10 16 1 8 {} {0.366404999658 0.588117724057 0.5398716192} O 17 1 1 {} {0.304892225806 0.857158026575 0.481993174044} 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