iterations/neb0_image03_iter194.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 {} {0.458917251184 0.262931770627 0.492926210247} O1 1 1
14 {} {0.324119820924 0.236798252062 0.582408833373} Si1 2 1
14 {} {0.582950107992 0.350088674699 0.431212063515} Si2 3 1
8 {} {0.530516756905 0.493441779363 0.371387875057} O2 4 1
8 {} {0.30737890773 0.350161349528 0.69901311015} O3 5 1
14 {} {0.260640374438 0.50405727845 0.733266459188} Si3 6 1
14 {} {0.559830660564 0.656183074939 0.363458805698} Si4 7 1
1 {} {0.339001788464 0.105303270796 0.64874185755} H1 8 1
1 {} {0.206472655349 0.239653101286 0.491829831} H2 9 1
1 {} {0.640520215859 0.269770190677 0.319273562269} H3 10 1
1 {} {0.683861364012 0.375224140809 0.539354523432} H4 11 1
1 {} {0.112251482961 0.514010731112 0.731010496101} H5 12 1
1 {} {0.318219549198 0.536624681697 0.865444541098} H6 13 1
1 {} {0.433227827884 0.72563563865 0.326071964864} H7 14 1
1 {} {0.661488523243 0.681608620505 0.256694018304} H8 15 1
1 {} {0.609132632169 0.70791009218 0.494417452469} H10 16 1
8 {} {0.32262191634 0.61052820801 0.622734237966} O 17 1
1 {} {0.258934372707 0.652587201147 0.561811933447} 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