iterations/neb0_image05_iter225.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.474207315639 0.249095976412 0.49024093902} O1 1 1
14 {} {0.326057324039 0.229048347435 0.560520014145} Si1 2 1
14 {} {0.604647708428 0.345860235577 0.469033958446} Si2 3 1
8 {} {0.566721642108 0.50139403604 0.504871345461} O2 4 1
8 {} {0.275753372956 0.365492562933 0.633943912203} O3 5 1
14 {} {0.239396588 0.523000556862 0.66272690101} Si3 6 1
14 {} {0.568766017336 0.655582209864 0.447175173253} Si4 7 1
1 {} {0.338319458395 0.121279736864 0.661913308572} H1 8 1
1 {} {0.22878891532 0.186543467284 0.456181670496} H2 9 1
1 {} {0.646885660526 0.335696662106 0.326541392022} H3 10 1
1 {} {0.711563062855 0.299986289645 0.560517636879} H4 11 1
1 {} {0.13609250968 0.523997751639 0.76932332531} H5 12 1
1 {} {0.363925296755 0.593857709748 0.696675604238} H6 13 1
1 {} {0.490172881612 0.73786230755 0.544436107189} H7 14 1
1 {} {0.500356177405 0.659045726503 0.314391431946} H8 15 1
1 {} {0.70860765728 0.706488662714 0.432759564177} H10 16 1
8 {} {0.179157520707 0.60162094676 0.529266879506} O 17 1
1 {} {0.25066690019 0.636664838592 0.470539017987} 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