iterations/neb0_image01_iter237.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.463109091908 0.258137462704 0.478699047677} O1 1 1
14 {} {0.327058282543 0.25007430389 0.570084833117} Si1 2 1
14 {} {0.596500926388 0.33785137624 0.426141407991} Si2 3 1
8 {} {0.555746784859 0.477472979392 0.349845145813} O2 4 1
8 {} {0.32257136663 0.372080549949 0.679645949472} O3 5 1
14 {} {0.254164539345 0.512309961284 0.733476712241} Si3 6 1
14 {} {0.539826029016 0.641030840686 0.359579023304} Si4 7 1
1 {} {0.330308690397 0.121095376394 0.644463486481} H1 8 1
1 {} {0.209215252948 0.259347731058 0.479000841985} H2 9 1
1 {} {0.664672018715 0.250426468041 0.327195652142} H3 10 1
1 {} {0.683526499958 0.370096148152 0.543096557785} H4 11 1
1 {} {0.107425578384 0.493950373149 0.749245380511} H5 12 1
1 {} {0.322846002678 0.543986273189 0.861848422879} H6 13 1
1 {} {0.404994236213 0.679775001757 0.309727184308} H7 14 1
1 {} {0.646278257274 0.706931819742 0.27857100878} H8 15 1
1 {} {0.553493291208 0.685823823311 0.502360517697} H10 16 1
8 {} {0.270189539142 0.636244945303 0.625178740546} O 17 1
1 {} {0.358159519943 0.675882334079 0.612897968707} 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
16 5 0 0
4 1 0 0
3 2 0 0
17 16 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 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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