iterations/neb0_image05_iter230.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 {} {0.474295569462 0.251193006982 0.491175453686} O1 1 1
14 {} {0.325997423889 0.229235627579 0.559853721103} Si1 2 1
14 {} {0.605681689598 0.346575384788 0.469999610489} Si2 3 1
8 {} {0.570073968257 0.502632508292 0.508253662374} O2 4 1
8 {} {0.272809085907 0.365733405417 0.63238742088} O3 5 1
14 {} {0.237191394195 0.523199209189 0.661647283515} Si3 6 1
14 {} {0.571472710027 0.656478928698 0.448804314232} Si4 7 1
1 {} {0.338115614516 0.1220225281 0.661657756232} H1 8 1
1 {} {0.229719933727 0.184012646456 0.45530695465} H2 9 1
1 {} {0.646778178564 0.337771730734 0.326881256587} H3 10 1
1 {} {0.712453863727 0.297103774379 0.560233774849} H4 11 1
1 {} {0.136552140774 0.524574738666 0.771512671723} H5 12 1
1 {} {0.36365094044 0.59392928737 0.691551005239} H6 13 1
1 {} {0.496173169345 0.739825103986 0.548579868278} H7 14 1
1 {} {0.497119741105 0.657146233635 0.317919015559} H8 15 1
1 {} {0.71148485756 0.707191528034 0.42824119109} H10 16 1
8 {} {0.173092789314 0.602873392454 0.529897519383} O 17 1
1 {} {0.247422937066 0.631019003267 0.467155711321} 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