iterations/neb0_image05_iter45.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 {} {0.469293445299 0.225657361538 0.482985815887} O1 1 1
14 {} {0.332977852423 0.2301331148 0.569604771842} Si1 2 1
14 {} {0.590664732511 0.329376822427 0.440774577467} Si2 3 1
8 {} {0.527868443626 0.475540830231 0.40881380727} O2 4 1
8 {} {0.334958300179 0.36573911376 0.661776361486} O3 5 1
14 {} {0.285834347534 0.520819428367 0.68958480105} Si3 6 1
14 {} {0.501579733092 0.640138860685 0.429729395817} Si4 7 1
1 {} {0.330754552948 0.117870375096 0.664048463933} H1 8 1
1 {} {0.214087034881 0.232896099061 0.481637398226} H2 9 1
1 {} {0.656164781211 0.261500031501 0.326954101123} H3 10 1
1 {} {0.689606375473 0.336415840975 0.55090118472} H4 11 1
1 {} {0.134213764902 0.532161070471 0.69321439821} H5 12 1
1 {} {0.343106122538 0.568210275663 0.82132286566} H6 13 1
1 {} {0.390327854213 0.760873912098 0.422944949905} H7 14 1
1 {} {0.532940326724 0.683724181915 0.290331218261} H8 15 1
1 {} {0.595634384096 0.689730565967 0.53337199507} H10 16 1
8 {} {0.350040440607 0.606549655097 0.561628120209} O 17 1
1 {} {0.330033627808 0.695180415666 0.50143374712} 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