iterations/neb0_image03_iter12.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 {} {0.468922435684 0.233442405193 0.478595895602} O1 1 1
14 {} {0.330026672987 0.238801499673 0.565299876569} Si1 2 1
14 {} {0.601841903965 0.321531491387 0.43542681262} Si2 3 1
8 {} {0.555182447299 0.471465028046 0.376915640251} O2 4 1
8 {} {0.331478071073 0.375318463013 0.663890830143} O3 5 1
14 {} {0.27536511827 0.523598327299 0.706859331087} Si3 6 1
14 {} {0.511308598153 0.638090616494 0.388979921346} Si4 7 1
1 {} {0.324958503111 0.118877655892 0.653323509935} H1 8 1
1 {} {0.214207627276 0.245944563159 0.471851310647} H2 9 1
1 {} {0.670196607425 0.24183005636 0.328249641725} H3 10 1
1 {} {0.69118499347 0.336559124832 0.555107168174} H4 11 1
1 {} {0.125006455775 0.501375030465 0.722786522445} H5 12 1
1 {} {0.343683732984 0.544638482135 0.842260647964} H6 13 1
1 {} {0.379416327536 0.731394967855 0.363071965682} H7 14 1
1 {} {0.585002257624 0.697717419954 0.27583097098} H8 15 1
1 {} {0.574646583045 0.681530784308 0.519589182822} H10 16 1
8 {} {0.30447594063 0.632282597978 0.599886108649} O 17 1
1 {} {0.323181858231 0.738119453431 0.583132655904} 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