iterations/neb0_image04_iter88.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 {} {0.467040392449 0.232381835994 0.487549430034} O1 1 1
14 {} {0.330023975653 0.229618581691 0.577314926057} Si1 2 1
14 {} {0.583795014565 0.338554589268 0.439075829348} Si2 3 1
8 {} {0.516714199399 0.484184260925 0.403796256504} O2 4 1
8 {} {0.323085050506 0.358624226703 0.679571047391} O3 5 1
14 {} {0.279187024103 0.514955427774 0.700647098626} Si3 6 1
14 {} {0.526804834927 0.64959043527 0.401931345803} Si4 7 1
1 {} {0.329049322669 0.106531217163 0.660863617431} H1 8 1
1 {} {0.213619322375 0.234015765162 0.484858376994} H2 9 1
1 {} {0.648461911325 0.282306905471 0.316983975086} H3 10 1
1 {} {0.682063187718 0.350584255282 0.551287587675} H4 11 1
1 {} {0.131619693374 0.53106920498 0.695857919575} H5 12 1
1 {} {0.339575344564 0.560959518368 0.827644916246} H6 13 1
1 {} {0.399655209202 0.731906538549 0.392594070684} H7 14 1
1 {} {0.591545064674 0.681540484013 0.27347736276} H8 15 1
1 {} {0.605209016104 0.697645873629 0.518354285796} H10 16 1
8 {} {0.343258098144 0.604611082036 0.577474960163} O 17 1
1 {} {0.299379453518 0.683437748314 0.541774975875} 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