iterations/neb0_image04_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_image04

@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 {} {0.466366662035 0.251425751755 0.487884336739} O1 1 1
14 {} {0.326273318159 0.230229463603 0.570553316952} Si1 2 1
14 {} {0.592349117369 0.346363458859 0.442641585638} Si2 3 1
8 {} {0.54155579841 0.498968751478 0.414037474431} O2 4 1
8 {} {0.295717314145 0.351374675492 0.676880739861} O3 5 1
14 {} {0.255337962708 0.507453852652 0.705717568659} Si3 6 1
14 {} {0.56010757993 0.661255147357 0.398312101176} Si4 7 1
1 {} {0.339295809366 0.106048281487 0.651835617503} H1 8 1
1 {} {0.215090928794 0.219011344645 0.470968280662} H2 9 1
1 {} {0.648350947579 0.291116555234 0.316734274308} H3 10 1
1 {} {0.691776676298 0.344087845478 0.55339811974} H4 11 1
1 {} {0.11054387937 0.517339980783 0.742121900509} H5 12 1
1 {} {0.34109124662 0.555258512783 0.817953433662} H6 13 1
1 {} {0.431453246409 0.732351078039 0.419454932298} H7 14 1
1 {} {0.608526090133 0.69156398951 0.26112188646} H8 15 1
1 {} {0.656842857189 0.711320633019 0.500150651506} H10 16 1
8 {} {0.289269532475 0.59028057829 0.567075638685} O 17 1
1 {} {0.240137075833 0.667067955158 0.534216222602} 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