iterations/neb0_image05_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_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 {} {0.471451505469 0.229990301603 0.4845144088} O1 1 1
14 {} {0.331180048253 0.224583601597 0.568630346103} Si1 2 1
14 {} {0.595248901012 0.334883794434 0.45318605185} Si2 3 1
8 {} {0.536726214641 0.487537265272 0.453340071681} O2 4 1
8 {} {0.31350191327 0.3610204328 0.658312776445} O3 5 1
14 {} {0.273760550452 0.518102369719 0.674509595568} Si3 6 1
14 {} {0.524022437394 0.653161157195 0.431276988167} Si4 7 1
1 {} {0.331758185165 0.108757030571 0.661590430362} H1 8 1
1 {} {0.21903329722 0.214675473963 0.471824003405} H2 9 1
1 {} {0.650910285964 0.290506116786 0.321571203023} H3 10 1
1 {} {0.699673113028 0.32496568988 0.558339987355} H4 11 1
1 {} {0.12923393734 0.530947784764 0.713589558291} H5 12 1
1 {} {0.368608701114 0.585100186442 0.770187905352} H6 13 1
1 {} {0.432852448065 0.770961075618 0.472647805821} H7 14 1
1 {} {0.518304330581 0.664805276846 0.283168022597} H8 15 1
1 {} {0.643550512403 0.701083963211 0.510052034261} H10 16 1
8 {} {0.290215521014 0.587164077075 0.523775929238} O 17 1
1 {} {0.280054136895 0.684272313221 0.520540930205} 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