iterations/neb0_image05_iter298.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 {} {0.467113347653 0.285517606582 0.494341622663} O1 1 1
14 {} {0.324617963543 0.237376825489 0.560531492818} Si1 2 1
14 {} {0.616799516662 0.349709396671 0.476031953347} Si2 3 1
8 {} {0.617172730704 0.505273814419 0.52878458071} O2 4 1
8 {} {0.241519810157 0.366427527201 0.617863958875} O3 5 1
14 {} {0.227559523083 0.52707246488 0.64795177388} Si3 6 1
14 {} {0.579294388888 0.654000634511 0.467890796871} Si4 7 1
1 {} {0.34917768229 0.137508909987 0.669985189521} H1 8 1
1 {} {0.244407731191 0.180426383374 0.450674637827} H2 9 1
1 {} {0.649244876658 0.348267379298 0.32931180866} H3 10 1
1 {} {0.715683785258 0.271954810714 0.556570071077} H4 11 1
1 {} {0.117006446343 0.557243918372 0.744287865125} H5 12 1
1 {} {0.360682514335 0.565068438255 0.700638063947} H6 13 1
1 {} {0.551682286817 0.745011146372 0.58241774756} H7 14 1
1 {} {0.457901598713 0.646762154737 0.380101866479} H8 15 1
1 {} {0.693770757689 0.702629843569 0.384264026286} H10 16 1
8 {} {0.190851438741 0.614695192033 0.513579920321} O 17 1
1 {} {0.205599682531 0.577571722911 0.425830895171} 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