iterations/neb0_image08_iter215.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image08

@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 {} {0.471726191337 0.22588122533 0.493015917581} O1 1 1
14 {} {0.330290510493 0.219180021585 0.576586261535} Si1 2 1
14 {} {0.613008656742 0.297807870168 0.450777878017} Si2 3 1
8 {} {0.591690553525 0.457154688945 0.415687647185} O2 4 1
8 {} {0.31355507445 0.348669080785 0.677237906418} O3 5 1
14 {} {0.300306562294 0.512861252156 0.670493201703} Si3 6 1
14 {} {0.512383963233 0.597027819119 0.44888706329} Si4 7 1
1 {} {0.331410644049 0.0967235767063 0.660671857889} H1 8 1
1 {} {0.218668651758 0.21819350667 0.4777301276} H2 9 1
1 {} {0.663488521094 0.230799451692 0.327998214454} H3 10 1
1 {} {0.709355664158 0.287494787841 0.564148266227} H4 11 1
1 {} {0.15718711956 0.552186891931 0.660195503423} H5 12 1
1 {} {0.365112839149 0.568455167318 0.792531347431} H6 13 1
1 {} {0.312192550779 0.904323290057 0.472182734367} H7 14 1
1 {} {0.47132934618 0.656237872974 0.318959034817} H8 15 1
1 {} {0.601937599848 0.686376518255 0.528393716616} H10 16 1
8 {} {0.375262473774 0.569492140278 0.535849088498} O 17 1
1 {} {0.271179337101 0.843652706755 0.459711972933} 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
12 5 0 0
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
11 5 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 12 5 {0 0 0} 0
1 0 1 {0 0 0} 0
2 0 2 {0 0 0} 0
3 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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