iterations/neb0_image03_iter274.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 {} {0.457962858267 0.265595906413 0.485109556563} O1 1 1
14 {} {0.324892337282 0.240961766608 0.576776042707} Si1 2 1
14 {} {0.587827453139 0.348488429399 0.430523242518} Si2 3 1
8 {} {0.542346090692 0.493528113154 0.370542879719} O2 4 1
8 {} {0.303797505475 0.35945247221 0.687793640206} O3 5 1
14 {} {0.251258658984 0.508108986168 0.7346012506} Si3 6 1
14 {} {0.566466373552 0.656124563074 0.367055559382} Si4 7 1
1 {} {0.341915125366 0.112917330393 0.64988984798} H1 8 1
1 {} {0.205833288096 0.237330914339 0.486311208027} H2 9 1
1 {} {0.647435502993 0.26935653096 0.320573150603} H3 10 1
1 {} {0.683127672236 0.368227789301 0.543441473407} H4 11 1
1 {} {0.102436353756 0.500262266297 0.750504458838} H5 12 1
1 {} {0.317576913714 0.543601127831 0.862386364602} H6 13 1
1 {} {0.432699397733 0.719889344596 0.349759013645} H7 14 1
1 {} {0.652312936536 0.692122513601 0.25144860504} H8 15 1
1 {} {0.628002730477 0.702362611129 0.494054009432} H10 16 1
8 {} {0.299776543046 0.625923119177 0.630092625626} O 17 1
1 {} {0.26441836895 0.62826424042 0.540194653836} 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