iterations/neb0_image03_iter10.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 {} {0.468605987874 0.234660677447 0.478677316124} O1 1 1
14 {} {0.330013809403 0.237681693768 0.563645234034} Si1 2 1
14 {} {0.602370518311 0.319959476605 0.43583261182} Si2 3 1
8 {} {0.558225494332 0.469663358433 0.375781074113} O2 4 1
8 {} {0.331458776388 0.374996057149 0.6643527706} O3 5 1
14 {} {0.27469576658 0.521893325445 0.70909054271} Si3 6 1
14 {} {0.512075181147 0.635255312976 0.38926047495} Si4 7 1
1 {} {0.324613384188 0.11979426706 0.652548009094} H1 8 1
1 {} {0.21454539696 0.24696829461 0.471722979273} H2 9 1
1 {} {0.670506207531 0.241917808645 0.328365081971} H3 10 1
1 {} {0.690930688686 0.337099154466 0.555103024942} H4 11 1
1 {} {0.124666723 0.500134058777 0.72377038696} H5 12 1
1 {} {0.34376479502 0.543517901361 0.842621285559} H6 13 1
1 {} {0.376668801522 0.734832476812 0.359945502062} H7 14 1
1 {} {0.584787382479 0.698107984599 0.277051049859} H8 15 1
1 {} {0.574425615684 0.682159162564 0.518686263906} H10 16 1
8 {} {0.304084954436 0.637112514657 0.600995988403} O 17 1
1 {} {0.323646652433 0.736764440266 0.583608396419} 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