iterations/neb0_image04_iter74.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.467567530141 0.230401215975 0.484694872781} O1 1 1
14 {} {0.330682251315 0.231502709352 0.575008368901} Si1 2 1
14 {} {0.586142569098 0.33538194881 0.43804133627} Si2 3 1
8 {} {0.519710779352 0.481096048606 0.403545055973} O2 4 1
8 {} {0.32508130378 0.361878685102 0.675420372233} O3 5 1
14 {} {0.27926021957 0.517334839113 0.700073603017} Si3 6 1
14 {} {0.522024023203 0.646291565041 0.404612095071} Si4 7 1
1 {} {0.329581375265 0.112151879398 0.664088013438} H1 8 1
1 {} {0.213535377978 0.234225161486 0.483118337108} H2 9 1
1 {} {0.651094842545 0.278408616322 0.317316682751} H3 10 1
1 {} {0.681827192341 0.350240293903 0.550161664503} H4 11 1
1 {} {0.130570098707 0.528809936042 0.700130545894} H5 12 1
1 {} {0.338154821303 0.561982175124 0.829234178216} H6 13 1
1 {} {0.397031008913 0.72862796334 0.392567665348} H7 14 1
1 {} {0.587443202707 0.68279635648 0.274931485519} H8 15 1
1 {} {0.605027980771 0.694671346726 0.519148874947} H10 16 1
8 {} {0.34116402297 0.607267244015 0.576851410701} O 17 1
1 {} {0.304187526468 0.689449974869 0.542113422318} 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