iterations/neb0_image04_iter212.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 {} {0.465164996504 0.257428371684 0.488726389626} O1 1 1
14 {} {0.325869930436 0.228712921269 0.569973896719} Si1 2 1
14 {} {0.592963535264 0.349343363142 0.44551098015} Si2 3 1
8 {} {0.549098239961 0.503699684193 0.42132855596} O2 4 1
8 {} {0.29021719687 0.34797906577 0.677714354675} O3 5 1
14 {} {0.248330152084 0.505285995541 0.703825374123} Si3 6 1
14 {} {0.571641393838 0.664838234577 0.399777057445} Si4 7 1
1 {} {0.341960090986 0.102331761007 0.647718742919} H1 8 1
1 {} {0.216424565431 0.216574649745 0.469139861664} H2 9 1
1 {} {0.646451088396 0.291667474299 0.320252355996} H3 10 1
1 {} {0.696543302179 0.345291566334 0.552230999744} H4 11 1
1 {} {0.10604756646 0.516261077638 0.748440041334} H5 12 1
1 {} {0.344329410762 0.557749723474 0.805350327719} H6 13 1
1 {} {0.442810204374 0.733309194955 0.425641779675} H7 14 1
1 {} {0.613453149439 0.690848276116 0.259777830317} H8 15 1
1 {} {0.678402130225 0.714470577329 0.491149089148} H10 16 1
8 {} {0.266764758054 0.583371798729 0.559464140016} O 17 1
1 {} {0.213614289236 0.663354122114 0.545036382936} 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