iterations/neb0_image09_iter256.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image09

@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 {} {0.472386699306 0.213887286258 0.494645662434} O1 1 1
14 {} {0.333340508495 0.214692420107 0.581652079304} Si1 2 1
14 {} {0.606722073511 0.294997213824 0.446070512435} Si2 3 1
8 {} {0.570510937602 0.450210780126 0.407294665468} O2 4 1
8 {} {0.322811025843 0.350521981455 0.67430584444} O3 5 1
14 {} {0.300490352774 0.513132022626 0.672171882696} Si3 6 1
14 {} {0.51184771415 0.597137151564 0.452465810162} Si4 7 1
1 {} {0.334144102064 0.0978103081792 0.672911866832} H1 8 1
1 {} {0.219115142814 0.210120302204 0.486226368688} H2 9 1
1 {} {0.658867863254 0.228482838581 0.323978122562} H3 10 1
1 {} {0.706399416433 0.293701953021 0.556972181393} H4 11 1
1 {} {0.15577825368 0.544568561422 0.659560282761} H5 12 1
1 {} {0.359301205591 0.567060048476 0.797659214574} H6 13 1
1 {} {0.314580424608 0.917184789321 0.434807507492} H7 14 1
1 {} {0.47579336963 0.672293034911 0.329787064214} H8 15 1
1 {} {0.615106533184 0.667423383126 0.533788369595} H10 16 1
8 {} {0.375102577437 0.58041017718 0.541471089616} O 17 1
1 {} {0.277787959385 0.858883674665 0.465289124768} 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 0
15 6 0 0
16 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 16 6 {0 0 0} 0
7 4 1 {0 0 0} 0
8 3 2 {0 0 0} 0
9 5 11 {0 0 0} 0
10 7 1 {0 0 0} 0
11 8 1 {0 0 0} 0
12 6 3 {0 0 0} 0
13 5 4 {0 0 0} 0
14 10 2 {0 0 0} 0
15 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