iterations/neb0_image02_iter229.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.459965200033 0.260687936718 0.491155519791} O1 1 1
14 {} {0.327147770827 0.239295805459 0.58507001409} Si1 2 1
14 {} {0.583636952165 0.347716741419 0.42881239066} Si2 3 1
8 {} {0.529638848058 0.490140905102 0.367321613267} O2 4 1
8 {} {0.31423367668 0.357252883735 0.698569996868} O3 5 1
14 {} {0.246314986374 0.50432644705 0.730017107516} Si3 6 1
14 {} {0.558437702571 0.652104156064 0.35802419914} Si4 7 1
1 {} {0.342628521157 0.109307758018 0.655943912174} H1 8 1
1 {} {0.207509002174 0.240848680147 0.496084771272} H2 9 1
1 {} {0.642738649619 0.268325368969 0.318116641039} H3 10 1
1 {} {0.683323116431 0.377515624886 0.535721368192} H4 11 1
1 {} {0.0995357786066 0.488632363186 0.745563378682} H5 12 1
1 {} {0.312887233937 0.554050037388 0.853501027057} H6 13 1
1 {} {0.433783236358 0.718730770078 0.312424631304} H7 14 1
1 {} {0.669537772366 0.680666672479 0.262366292307} H8 15 1
1 {} {0.595437218093 0.706049579172 0.492949551614} H10 16 1
8 {} {0.262970287488 0.609499484204 0.603705420542} O 17 1
1 {} {0.340360260792 0.667366825088 0.595710193587} 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