iterations/neb0_image05_iter290.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.468954953782 0.282670834574 0.494027825441} O1 1 1
14 {} {0.325963586624 0.236390374384 0.558505104439} Si1 2 1
14 {} {0.617566457072 0.348997322547 0.474652207282} Si2 3 1
8 {} {0.613664717653 0.50449087274 0.528655241527} O2 4 1
8 {} {0.245802891853 0.365943242406 0.620714624009} O3 5 1
14 {} {0.228753752549 0.52672343658 0.648401480713} Si3 6 1
14 {} {0.579759253543 0.654242613603 0.466711909352} Si4 7 1
1 {} {0.346407359617 0.139527029277 0.669832188736} H1 8 1
1 {} {0.243346348023 0.178713858714 0.448284653279} H2 9 1
1 {} {0.64692400384 0.349439907048 0.330287958066} H3 10 1
1 {} {0.71508345786 0.27380244869 0.557295478169} H4 11 1
1 {} {0.121746611376 0.555004834579 0.747626049132} H5 12 1
1 {} {0.361507535664 0.565831562572 0.701803747771} H6 13 1
1 {} {0.549440010546 0.746176449558 0.579127284641} H7 14 1
1 {} {0.46189127436 0.647504637628 0.376522254392} H8 15 1
1 {} {0.696364095143 0.702165951661 0.386642574634} H10 16 1
8 {} {0.183161827286 0.61319510625 0.515365694475} O 17 1
1 {} {0.203747939302 0.581697682314 0.426601973862} 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