iterations/neb0_image03_iter163.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 {} {0.459862554013 0.258932257555 0.493193641082} O1 1 1
14 {} {0.324859702992 0.234523031034 0.582443529981} Si1 2 1
14 {} {0.581846569563 0.348885458878 0.432587963223} Si2 3 1
8 {} {0.527419290761 0.492072983249 0.37437177439} O2 4 1
8 {} {0.309270522977 0.350538100037 0.699114865903} O3 5 1
14 {} {0.263499380419 0.504939790117 0.729218524382} Si3 6 1
14 {} {0.556593134864 0.654349155715 0.366132773492} Si4 7 1
1 {} {0.337660574952 0.102367378264 0.648408314315} H1 8 1
1 {} {0.207520158397 0.239824529556 0.492030515605} H2 9 1
1 {} {0.640927719002 0.27259857513 0.319155370818} H3 10 1
1 {} {0.683978831416 0.374232649161 0.53893605703} H4 11 1
1 {} {0.114243969679 0.517013111857 0.725833956068} H5 12 1
1 {} {0.321440643524 0.538855161858 0.862216651812} H6 13 1
1 {} {0.428119935951 0.722315012346 0.328765158219} H7 14 1
1 {} {0.659212547941 0.680681493747 0.26012408426} H8 15 1
1 {} {0.607632957707 0.708584469257 0.495241468279} H10 16 1
8 {} {0.324315022595 0.606546930566 0.614329624753} O 17 1
1 {} {0.261682679864 0.665257964192 0.568953529488} 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