iterations/neb0_image03_iter245.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 {} {0.455679691555 0.267650361546 0.489245304371} O1 1 1
14 {} {0.323336314537 0.239506876446 0.581568278753} Si1 2 1
14 {} {0.584066767634 0.350158605626 0.429810040245} Si2 3 1
8 {} {0.535250964258 0.494686891465 0.368044058954} O2 4 1
8 {} {0.303356540042 0.352817117311 0.697403941944} O3 5 1
14 {} {0.254849199766 0.504591873519 0.738383665537} Si3 6 1
14 {} {0.564958478319 0.65718677163 0.361529840706} Si4 7 1
1 {} {0.341174208172 0.108758062201 0.648620760035} H1 8 1
1 {} {0.20662706605 0.239464868466 0.489564014676} H2 9 1
1 {} {0.643721324058 0.268926702217 0.319352416764} H3 10 1
1 {} {0.683277262513 0.375468820242 0.539283976477} H4 11 1
1 {} {0.106128031785 0.506262278764 0.741643878582} H5 12 1
1 {} {0.316824702143 0.537578201971 0.869044382191} H6 13 1
1 {} {0.434732323217 0.724177846604 0.329682969786} H7 14 1
1 {} {0.664878425327 0.685874363918 0.254602600067} H8 15 1
1 {} {0.619756115065 0.707525988348 0.491393505008} H10 16 1
8 {} {0.309134107229 0.619550809803 0.632427015307} O 17 1
1 {} {0.26233464996 0.632331626892 0.549456980014} 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