iterations/neb0_image09_iter150.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 {} {0.471885067374 0.216880843436 0.494459123912} O1 1 1 14 {} {0.333943855742 0.215592062793 0.583374550357} Si1 2 1 14 {} {0.604724416906 0.299113135296 0.444420197851} Si2 3 1 8 {} {0.566530758696 0.452892929987 0.400024014559} O2 4 1 8 {} {0.324805156323 0.350298099491 0.677922993941} O3 5 1 14 {} {0.298580241892 0.51230974634 0.672993536153} Si3 6 1 14 {} {0.508816431805 0.598042326575 0.452089234257} Si4 7 1 1 {} {0.336558233055 0.0967314872551 0.672325373656} H1 8 1 1 {} {0.218271738008 0.212780625688 0.489496327052} H2 9 1 1 {} {0.659577340336 0.229202922685 0.325563220254} H3 10 1 1 {} {0.703667222629 0.303662855379 0.555834359783} H4 11 1 1 {} {0.153548389856 0.540701237526 0.657160071594} H5 12 1 1 {} {0.354849815211 0.569774069633 0.797991522337} H6 13 1 1 {} {0.320068414219 0.897360752002 0.422519173062} H7 14 1 1 {} {0.473024880138 0.677967281052 0.332034939561} H8 15 1 1 {} {0.613676008548 0.664322056035 0.53445854359} H10 16 1 8 {} {0.374007161061 0.579671762735 0.542016008443} O 17 1 1 {} {0.29355099377 0.855213736493 0.476374604543} 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