iterations/neb0_image03_iter220.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 {} {0.45719512471 0.265642481683 0.490880805007} O1 1 1
14 {} {0.324172377427 0.237805908324 0.581789456665} Si1 2 1
14 {} {0.583091282121 0.350824309764 0.430111687934} Si2 3 1
8 {} {0.532778328743 0.494270550238 0.369664243767} O2 4 1
8 {} {0.305398853356 0.351450866765 0.699405764461} O3 5 1
14 {} {0.257980517761 0.504197497269 0.736354912214} Si3 6 1
14 {} {0.562487101377 0.656371466378 0.362468657645} Si4 7 1
1 {} {0.340136449224 0.106202000299 0.64905597196} H1 8 1
1 {} {0.206459342987 0.23987243292 0.490409812494} H2 9 1
1 {} {0.641602038249 0.269834419027 0.320517932335} H3 10 1
1 {} {0.683028940764 0.375744867014 0.537735116032} H4 11 1
1 {} {0.109241380872 0.510939661012 0.735512389435} H5 12 1
1 {} {0.317444047055 0.536673506272 0.86795682898} H6 13 1
1 {} {0.435345822329 0.724047222756 0.327104996634} H7 14 1
1 {} {0.663565796896 0.683392410412 0.255960698817} H8 15 1
1 {} {0.613517974199 0.70814373885 0.492216620127} H10 16 1
8 {} {0.316938437513 0.615225486241 0.628399580598} O 17 1
1 {} {0.259702380834 0.641879238203 0.555512228587} 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