iterations/neb0_image04_iter8.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 {} {0.469131509521 0.231699934742 0.481686260501} O1 1 1
14 {} {0.331021010693 0.232759938754 0.567216831773} Si1 2 1
14 {} {0.602908223053 0.314005516727 0.438083342852} Si2 3 1
8 {} {0.559930982979 0.464919360997 0.37948480123} O2 4 1
8 {} {0.331806614557 0.369335141346 0.666233226677} O3 5 1
14 {} {0.275142400324 0.519490804908 0.707319250302} Si3 6 1
14 {} {0.513137111342 0.627150566776 0.401554003529} Si4 7 1
1 {} {0.32799141501 0.117354380936 0.658462390894} H1 8 1
1 {} {0.21526927531 0.239796421862 0.476414162279} H2 9 1
1 {} {0.668444761835 0.239129412322 0.327808337743} H3 10 1
1 {} {0.693286017513 0.331652750281 0.555178484758} H4 11 1
1 {} {0.126168711786 0.504809042887 0.713914327942} H5 12 1
1 {} {0.344306717376 0.548152029247 0.836382851993} H6 13 1
1 {} {0.3636026041 0.767221873849 0.369170559663} H7 14 1
1 {} {0.568115191292 0.695143356201 0.281330308189} H8 15 1
1 {} {0.58129245005 0.679785440068 0.522771925083} H10 16 1
8 {} {0.317377023015 0.646282385965 0.583978260559} O 17 1
1 {} {0.321154117034 0.74382960535 0.564068677874} 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