iterations/neb0_image03_iter178.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 {} {0.460096101932 0.262045425465 0.493490445583} O1 1 1
14 {} {0.3248941793 0.236208659848 0.582511402186} Si1 2 1
14 {} {0.583206344555 0.350223745738 0.431647197892} Si2 3 1
8 {} {0.529803132422 0.493071481979 0.372689494299} O2 4 1
8 {} {0.30769649232 0.34935278686 0.700319740097} O3 5 1
14 {} {0.262016524871 0.504247185598 0.73181433078} Si3 6 1
14 {} {0.558223862954 0.655635308715 0.363517083523} Si4 7 1
1 {} {0.338619381532 0.103383945073 0.648515527875} H1 8 1
1 {} {0.205684528026 0.2395863546 0.492057807139} H2 9 1
1 {} {0.639578099483 0.271334745984 0.319517160287} H3 10 1
1 {} {0.683383609327 0.375156680586 0.538875455384} H4 11 1
1 {} {0.112800000858 0.515550683762 0.728536915822} H5 12 1
1 {} {0.319154589391 0.536546509625 0.865169422596} H6 13 1
1 {} {0.432619442914 0.725002395945 0.326044252462} H7 14 1
1 {} {0.661052708169 0.681112569831 0.25855708987} H8 15 1
1 {} {0.608328876007 0.707725580887 0.493837076236} H10 16 1
8 {} {0.324070585897 0.610104815548 0.619156586049} O 17 1
1 {} {0.2588577465 0.656229180447 0.564800809261} 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