iterations/neb0_image05_iter255.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status: finished#MD System 2.0 @Title neb0_image05 @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 {} {0.470422248967 0.26257518111 0.490414117041} O1 1 1 14 {} {0.324555790357 0.230471488237 0.558355802547} Si1 2 1 14 {} {0.60971872526 0.346755670556 0.47294271863} Si2 3 1 8 {} {0.59068057598 0.50346314916 0.52111777599} O2 4 1 8 {} {0.256959068932 0.365039012397 0.621208656111} O3 5 1 14 {} {0.235325237151 0.525083848506 0.656370549147} Si3 6 1 14 {} {0.578015268717 0.655638064546 0.457325527798} Si4 7 1 1 {} {0.340113721713 0.130785699111 0.66951454259} H1 8 1 1 {} {0.238281867172 0.18069572742 0.446867666605} H2 9 1 1 {} {0.647486730547 0.342477302337 0.328860472372} H3 10 1 1 {} {0.715604076834 0.285178463105 0.557485489128} H4 11 1 1 {} {0.136345769954 0.536145018706 0.766476674184} H5 12 1 1 {} {0.365055922579 0.587861461424 0.697180304269} H6 13 1 1 {} {0.525715831707 0.75138521248 0.559810966746} H7 14 1 1 {} {0.477963709977 0.650249038974 0.34483041} H8 15 1 1 {} {0.709788775753 0.707608397499 0.411019190002} H10 16 1 8 {} {0.168568967144 0.602337434207 0.526986507954} O 17 1 1 {} {0.219483758205 0.608767939126 0.444290821017} 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 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 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 0 1 {0 0 0} 0 1 0 2 {0 0 0} 0 2 14 6 {0 0 0} 0 3 16 5 {0 0 0} 0 4 15 6 {0 0 0} 0 5 4 1 {0 0 0} 0 6 3 2 {0 0 0} 0 7 7 1 {0 0 0} 0 8 8 1 {0 0 0} 0 9 6 3 {0 0 0} 0 10 5 4 {0 0 0} 0 11 10 2 {0 0 0} 0 12 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