iterations/neb0_image03_iter179.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 {} {0.460122127281 0.262150818947 0.493437767717} O1 1 1
14 {} {0.324875699412 0.236338330851 0.582499800169} Si1 2 1
14 {} {0.583250074779 0.350169493661 0.431616731144} Si2 3 1
8 {} {0.529880832228 0.492840494258 0.372701020383} O2 4 1
8 {} {0.30766299903 0.349186905516 0.700172027853} O3 5 1
14 {} {0.261946826307 0.504372161314 0.731788234473} Si3 6 1
14 {} {0.55837121562 0.655596160385 0.363552446428} Si4 7 1
1 {} {0.338605488216 0.103607736637 0.648567395929} H1 8 1
1 {} {0.205680183923 0.239579342468 0.492092977999} H2 9 1
1 {} {0.639562772677 0.271316188912 0.319398589368} H3 10 1
1 {} {0.683290651164 0.375271443498 0.538930681593} H4 11 1
1 {} {0.112809553069 0.515426945132 0.728775489474} H5 12 1
1 {} {0.319026531571 0.53659103907 0.86512078769} H6 13 1
1 {} {0.432503653642 0.725154196595 0.325911156526} H7 14 1
1 {} {0.661189727754 0.681092648619 0.258398578302} H8 15 1
1 {} {0.60843377069 0.707816920781 0.49392369113} H10 16 1
8 {} {0.32392866146 0.610118338914 0.619384770684} O 17 1
1 {} {0.258945437655 0.65588889033 0.564785650991} 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