iterations/neb0_image06_iter171.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image06

@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 {} {0.474593426018 0.227155349786 0.486664238116} O1 1 1
14 {} {0.331836654223 0.221025026903 0.567224092581} Si1 2 1
14 {} {0.608331730853 0.315194854326 0.453132945465} Si2 3 1
8 {} {0.568305661907 0.472235269711 0.447134614271} O2 4 1
8 {} {0.304594578355 0.354226323103 0.660654263504} O3 5 1
14 {} {0.285680984557 0.517742998836 0.656845500471} Si3 6 1
14 {} {0.485509735685 0.611773308947 0.444990159959} Si4 7 1
1 {} {0.337952519252 0.106273456593 0.659693490356} H1 8 1
1 {} {0.224890349597 0.206184997785 0.465411543231} H2 9 1
1 {} {0.662097365774 0.282648054826 0.318143494505} H3 10 1
1 {} {0.707693664428 0.295339505888 0.56231378934} H4 11 1
1 {} {0.143075513662 0.542649345047 0.69625604127} H5 12 1
1 {} {0.37490820362 0.583299078716 0.756947708979} H6 13 1
1 {} {0.392909855411 0.819277581344 0.515019896778} H7 14 1
1 {} {0.470393177599 0.657315461936 0.304060950757} H8 15 1
1 {} {0.579468608237 0.703930859719 0.518849679983} H10 16 1
8 {} {0.331195171137 0.575331173493 0.507480086041} O 17 1
1 {} {0.326648737695 0.780915186376 0.510235552736} 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
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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