iterations/neb0_image04_iter242.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 {} {0.464856274527 0.261055637233 0.490947082729} O1 1 1
14 {} {0.32463512374 0.228954770204 0.56905651885} Si1 2 1
14 {} {0.59598298693 0.348699533244 0.447115602905} Si2 3 1
8 {} {0.553777589958 0.505596766954 0.425726991522} O2 4 1
8 {} {0.286122825547 0.346926091612 0.67678923399} O3 5 1
14 {} {0.244012727934 0.503401671736 0.701687893067} Si3 6 1
14 {} {0.578339710168 0.666285430437 0.399832080317} Si4 7 1
1 {} {0.343305254937 0.104107589641 0.646145156895} H1 8 1
1 {} {0.217991640597 0.214449869535 0.467025387041} H2 9 1
1 {} {0.647835453496 0.29113904215 0.318790437814} H3 10 1
1 {} {0.700544011112 0.341774191074 0.554903814157} H4 11 1
1 {} {0.105360812414 0.511822983183 0.757705182329} H5 12 1
1 {} {0.344318674414 0.55963562205 0.796663930021} H6 13 1
1 {} {0.45154222201 0.737402321808 0.433636021026} H7 14 1
1 {} {0.615594078451 0.690498973546 0.25751727189} H8 15 1
1 {} {0.690816285591 0.716384980791 0.485248406506} H10 16 1
8 {} {0.246749652753 0.580308305709 0.555289805833} O 17 1
1 {} {0.198300643842 0.664074049881 0.546977403643} 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