iterations/neb0_image05_iter172.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 {} {0.474924753366 0.237254559912 0.488237634206} O1 1 1
14 {} {0.329887812366 0.225311601286 0.564487092033} Si1 2 1
14 {} {0.596807777067 0.342683609212 0.462836559489} Si2 3 1
8 {} {0.541174684517 0.495164304412 0.485504170233} O2 4 1
8 {} {0.295660641017 0.360906629928 0.649259576995} O3 5 1
14 {} {0.255389163925 0.518867415309 0.663187654426} Si3 6 1
14 {} {0.554233027213 0.651835635301 0.437506861119} Si4 7 1
1 {} {0.33805700675 0.114985194609 0.662750717871} H1 8 1
1 {} {0.225313429747 0.202887387269 0.462158070546} H2 9 1
1 {} {0.645741763709 0.327670590475 0.324683913694} H3 10 1
1 {} {0.701302777894 0.313936048553 0.562190683123} H4 11 1
1 {} {0.13469903196 0.527058191878 0.748351016147} H5 12 1
1 {} {0.368558425131 0.592324700947 0.72857286062} H6 13 1
1 {} {0.456190148473 0.728244430865 0.519718703974} H7 14 1
1 {} {0.517161885441 0.666113749572 0.292343240568} H8 15 1
1 {} {0.690681932432 0.705972814861 0.462150588006} H10 16 1
8 {} {0.220125721229 0.587556733544 0.516312796246} O 17 1
1 {} {0.26417603221 0.673744332169 0.500805985073} 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