iterations/neb0_image01_iter232.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status: finished#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 8 {} {0.463114394672 0.258519167973 0.478752114534} O1 1 1 14 {} {0.326905630683 0.249791191859 0.570346614176} Si1 2 1 14 {} {0.596154930082 0.337946671231 0.426060829303} Si2 3 1 8 {} {0.555536351918 0.477590998086 0.34937777081} O2 4 1 8 {} {0.32210656135 0.372351116678 0.680571000296} O3 5 1 14 {} {0.253845853122 0.51199769461 0.733467794621} Si3 6 1 14 {} {0.540389244069 0.641189296779 0.359298384425} Si4 7 1 1 {} {0.330686201407 0.120909757985 0.644694349138} H1 8 1 1 {} {0.209193484935 0.259287262861 0.479319256194} H2 9 1 1 {} {0.664545595747 0.250500709307 0.327155942682} H3 10 1 1 {} {0.683538591784 0.37044805319 0.542826411506} H4 11 1 1 {} {0.106993413543 0.493781903738 0.749408041658} H5 12 1 1 {} {0.322397538041 0.544544323207 0.861900256702} H6 13 1 1 {} {0.405444263774 0.679731790033 0.30904633115} H7 14 1 1 {} {0.64705748199 0.707004677405 0.278653605487} H8 15 1 1 {} {0.55320067462 0.685709379789 0.502236005167} H10 16 1 8 {} {0.27022306301 0.636267344163 0.62484120042} O 17 1 1 {} {0.358752632191 0.674946423212 0.613101971803} 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 16 5 0 0 4 1 0 0 3 2 0 0 17 16 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 16 5 {0 0 0} 0 4 4 1 {0 0 0} 0 5 3 2 {0 0 0} 0 6 16 17 {0 0 0} 0 7 5 11 {0 0 0} 0 8 7 1 {0 0 0} 0 9 8 1 {0 0 0} 0 10 6 3 {0 0 0} 0 11 5 4 {0 0 0} 0 12 10 2 {0 0 0} 0 13 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