iterations/neb0_image09_iter21.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image09

@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 {} {0.471825572121 0.21509880077 0.495103215376} O1 1 1
14 {} {0.336101293665 0.217390423868 0.587848097494} Si1 2 1
14 {} {0.603518449647 0.299030544931 0.444166947467} Si2 3 1
8 {} {0.559555088637 0.451044312004 0.400295854892} O2 4 1
8 {} {0.327692916469 0.356656680593 0.674887471715} O3 5 1
14 {} {0.294807059911 0.517048952769 0.669728162949} Si3 6 1
14 {} {0.507300243521 0.599407855726 0.447531106025} Si4 7 1
1 {} {0.342688905147 0.104834675261 0.684972145294} H1 8 1
1 {} {0.217784868505 0.207049619016 0.49710567272} H2 9 1
1 {} {0.658537935762 0.227214637064 0.326067551297} H3 10 1
1 {} {0.703262457683 0.306564170501 0.554993702287} H4 11 1
1 {} {0.146791653777 0.532881463171 0.662418764505} H5 12 1
1 {} {0.345807145977 0.572283097159 0.798477316301} H6 13 1
1 {} {0.322373474796 0.883739409411 0.412495676315} H7 14 1
1 {} {0.490288176835 0.67422221073 0.322233795086} H8 15 1
1 {} {0.608516921651 0.665029548247 0.533388835523} H10 16 1
8 {} {0.367371679832 0.58673829299 0.538293267907} O 17 1
1 {} {0.305862312128 0.856283258762 0.481050414971} 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
12 5 0 0
1 0 0 0
2 0 0 0
14 6 0 0
16 5 0 0
15 6 0 0
16 6 0 0
4 1 0 0
3 2 0 0
11 5 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 12 5 {0 0 0} 0
1 0 1 {0 0 0} 0
2 0 2 {0 0 0} 0
3 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 16 6 {0 0 0} 0
7 4 1 {0 0 0} 0
8 3 2 {0 0 0} 0
9 5 11 {0 0 0} 0
10 7 1 {0 0 0} 0
11 8 1 {0 0 0} 0
12 6 3 {0 0 0} 0
13 5 4 {0 0 0} 0
14 10 2 {0 0 0} 0
15 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