iterations/neb0_image09_iter174.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 {} {0.472160750556 0.2167957146 0.493914665607} O1 1 1
14 {} {0.333634681324 0.215665768853 0.582652128393} Si1 2 1
14 {} {0.605569955794 0.29843506364 0.444532789096} Si2 3 1
8 {} {0.567712297245 0.452458194153 0.400690690975} O2 4 1
8 {} {0.323226812782 0.349148081702 0.678204127915} O3 5 1
14 {} {0.299065623419 0.512104274921 0.672977111771} Si3 6 1
14 {} {0.510295535475 0.59765844145 0.45174632275} Si4 7 1
1 {} {0.33581438667 0.0969521189221 0.671663674689} H1 8 1
1 {} {0.218309092727 0.212920513511 0.488292262183} H2 9 1
1 {} {0.659472522914 0.229199550644 0.3250013061} H3 10 1
1 {} {0.704493408778 0.302237078755 0.556163739232} H4 11 1
1 {} {0.15388800573 0.540581303121 0.658960158553} H5 12 1
1 {} {0.355295037466 0.568342806111 0.798535740515} H6 13 1
1 {} {0.319322409281 0.903828543775 0.424763883665} H7 14 1
1 {} {0.474059608034 0.676792586668 0.331830847881} H8 15 1
1 {} {0.614683022269 0.66528765041 0.533705878769} H10 16 1
8 {} {0.374234680562 0.578442352168 0.542740399591} O 17 1
1 {} {0.288848278295 0.855667877491 0.474681993048} 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