iterations/neb0_image05_iter202.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 {} {0.474066837737 0.243762763423 0.489463508455} O1 1 1
14 {} {0.327075696695 0.226936004517 0.562526692366} Si1 2 1
14 {} {0.601533405159 0.343393562997 0.467381925494} Si2 3 1
8 {} {0.558349783338 0.498816632712 0.497355785445} O2 4 1
8 {} {0.281356653041 0.362793072623 0.640403583807} O3 5 1
14 {} {0.244930243017 0.522051378584 0.66298159231} Si3 6 1
14 {} {0.562931475505 0.654566414092 0.44263598335} Si4 7 1
1 {} {0.338316065249 0.116466367875 0.660986946315} H1 8 1
1 {} {0.225676991524 0.192745532491 0.459616206926} H2 9 1
1 {} {0.644830530687 0.335554418245 0.325451974297} H3 10 1
1 {} {0.710148735774 0.307018578704 0.563820968182} H4 11 1
1 {} {0.134269015396 0.522378367216 0.762753462389} H5 12 1
1 {} {0.368954375553 0.596586956812 0.705627564128} H6 13 1
1 {} {0.475871349771 0.732189789556 0.537527299164} H7 14 1
1 {} {0.509821591798 0.664686815438 0.302300876863} H8 15 1
1 {} {0.702181591448 0.705510405263 0.442325884033} H10 16 1
8 {} {0.190261032612 0.596889161479 0.524786290921} O 17 1
1 {} {0.259510634499 0.650171763898 0.483111623697} 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