iterations/neb0_image03_iter141.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.46327710447 0.249502569468 0.49002108407} O1 1 1
14 {} {0.326865617875 0.234514685227 0.579968899691} Si1 2 1
14 {} {0.583795038532 0.34522295594 0.43196457073} Si2 3 1
8 {} {0.52497789152 0.489187923596 0.381033516756} O2 4 1
8 {} {0.314593439059 0.353186995444 0.693324555607} O3 5 1
14 {} {0.26654231268 0.507586591776 0.721405369586} Si3 6 1
14 {} {0.548370273926 0.651981155756 0.373274603245} Si4 7 1
1 {} {0.334005181078 0.104019993643 0.651712016678} H1 8 1
1 {} {0.208081006956 0.23969431175 0.489279552586} H2 9 1
1 {} {0.645094479358 0.27182452777 0.317647453211} H3 10 1
1 {} {0.682275947727 0.370604430363 0.5410574595} H4 11 1
1 {} {0.117621910184 0.517490664596 0.724343342284} H5 12 1
1 {} {0.325887931792 0.546847096519 0.851501387162} H6 13 1
1 {} {0.419120367285 0.714407565628 0.339525918832} H7 14 1
1 {} {0.647146549122 0.678437877044 0.265174004488} H8 15 1
1 {} {0.602496208758 0.707569692629 0.499355385763} H10 16 1
8 {} {0.325882092619 0.605007657852 0.59886153295} O 17 1
1 {} {0.274052818785 0.685431329504 0.581607204881} 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