iterations/neb0_image02_iter201.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.461875790247 0.25712878714 0.491204268246} O1 1 1
14 {} {0.328009642064 0.239813406188 0.583964512914} Si1 2 1
14 {} {0.584532039943 0.346286841391 0.429470265567} Si2 3 1
8 {} {0.528840484983 0.488017216224 0.368674737805} O2 4 1
8 {} {0.316447934458 0.359247496729 0.695142038038} O3 5 1
14 {} {0.248417003012 0.506016429832 0.728112642026} Si3 6 1
14 {} {0.555781703671 0.650636293963 0.359878293131} Si4 7 1
1 {} {0.340339938694 0.110208687122 0.656018995414} H1 8 1
1 {} {0.208928554054 0.241050217697 0.494594320847} H2 9 1
1 {} {0.644007337524 0.267913920298 0.318842620467} H3 10 1
1 {} {0.683582003303 0.375425626818 0.536644184983} H4 11 1
1 {} {0.101949487527 0.490013146751 0.743623232072} H5 12 1
1 {} {0.315079560524 0.555244123497 0.851542264184} H6 13 1
1 {} {0.429458702494 0.716417849959 0.315560807683} H7 14 1
1 {} {0.664845543022 0.680952953473 0.262741043105} H8 15 1
1 {} {0.592233785577 0.703851869565 0.495140222974} H10 16 1
8 {} {0.265392959719 0.611695797159 0.602283052401} O 17 1
1 {} {0.340363685352 0.67259731556 0.597620588644} 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 2
15 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 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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