iterations/neb0_image04_iter22.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 {} {0.469943626546 0.227260369817 0.482176152456} O1 1 1
14 {} {0.331971436354 0.237528887659 0.573082887308} Si1 2 1
14 {} {0.597779847383 0.322532448484 0.436639748649} Si2 3 1
8 {} {0.542992804318 0.475796741897 0.388573962896} O2 4 1
8 {} {0.331332957638 0.376406517742 0.662087903956} O3 5 1
14 {} {0.277824435196 0.524107538299 0.699977899841} Si3 6 1
14 {} {0.509548698291 0.643501563669 0.401921567213} Si4 7 1
1 {} {0.329523124942 0.114804211552 0.661491684954} H1 8 1
1 {} {0.214817351596 0.235232606334 0.478354770805} H2 9 1
1 {} {0.666105643085 0.241418792636 0.327824405125} H3 10 1
1 {} {0.693440258827 0.330103237494 0.553893560123} H4 11 1
1 {} {0.130928375607 0.513501613528 0.708257644632} H5 12 1
1 {} {0.341378921418 0.554560177727 0.829242530716} H6 13 1
1 {} {0.378910758823 0.749120030036 0.389171549767} H7 14 1
1 {} {0.567107038213 0.690424010347 0.275523445342} H8 15 1
1 {} {0.583293616492 0.678190221046 0.526374502992} H10 16 1
8 {} {0.325888516482 0.633329170274 0.58049189609} O 17 1
1 {} {0.317298722617 0.724699825805 0.555971895426} 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