iterations/neb0_image03_iter119.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 {} {0.465930265338 0.240954668608 0.486459462288} O1 1 1
14 {} {0.328637701244 0.235540683425 0.575866244252} Si1 2 1
14 {} {0.587045594071 0.339059831502 0.434019588229} Si2 3 1
8 {} {0.526425480277 0.482834040438 0.3842586789} O2 4 1
8 {} {0.32121735573 0.361213502641 0.681060628843} O3 5 1
14 {} {0.269471833368 0.512528107969 0.715573677828} Si3 6 1
14 {} {0.539502720364 0.647393177617 0.37905394288} Si4 7 1
1 {} {0.330926778526 0.109234665048 0.654851576339} H1 8 1
1 {} {0.210384120663 0.239518622739 0.484933533531} H2 9 1
1 {} {0.649554714314 0.270220869707 0.31833402} H3 10 1
1 {} {0.683358191826 0.361483691016 0.545749101669} H4 11 1
1 {} {0.121017152071 0.515368224565 0.7231032415} H5 12 1
1 {} {0.33142985492 0.553299113878 0.844306090688} H6 13 1
1 {} {0.406779042999 0.711521775368 0.351590934898} H7 14 1
1 {} {0.631822507705 0.68166504951 0.266091873822} H8 15 1
1 {} {0.594805190622 0.701274523785 0.506878312374} H10 16 1
8 {} {0.321590292451 0.608927847038 0.590622772449} O 17 1
1 {} {0.290187341589 0.700479603621 0.588304256279} 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