iterations/neb0_image04_iter239.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 {} {0.464718582371 0.261710113033 0.491186318578} O1 1 1
14 {} {0.324489393588 0.228757298865 0.568895381285} Si1 2 1
14 {} {0.596171999552 0.34900462741 0.447346210568} Si2 3 1
8 {} {0.554496198936 0.506333926235 0.426575515283} O2 4 1
8 {} {0.285070112309 0.34654466587 0.676848526736} O3 5 1
14 {} {0.242992075324 0.503173535186 0.701392768283} Si3 6 1
14 {} {0.580042697486 0.666912856251 0.399853892853} Si4 7 1
1 {} {0.343635628916 0.104194242241 0.645919601835} H1 8 1
1 {} {0.218321898171 0.21405292142 0.466576246874} H2 9 1
1 {} {0.647945824249 0.291642605192 0.318371235601} H3 10 1
1 {} {0.701215014777 0.341429530656 0.555376907338} H4 11 1
1 {} {0.104800622325 0.511241234418 0.759617538625} H5 12 1
1 {} {0.344329252859 0.559964748461 0.79521262891} H6 13 1
1 {} {0.453421042594 0.737521245805 0.434899430441} H7 14 1
1 {} {0.616322273664 0.690322818335 0.257281424395} H8 15 1
1 {} {0.693608081848 0.716865554446 0.483977698007} H10 16 1
8 {} {0.243402380802 0.579332136619 0.554441437276} O 17 1
1 {} {0.195102883254 0.66351376651 0.54728546714} 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