iterations/neb0_image03_iter233.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 {} {0.45587376035 0.267460135156 0.489629471867} O1 1 1
14 {} {0.323458396676 0.238958729367 0.582314151553} Si1 2 1
14 {} {0.58313415039 0.351040354972 0.429784584326} Si2 3 1
8 {} {0.533922927573 0.495061527185 0.36831825387} O2 4 1
8 {} {0.303643614932 0.352038381586 0.699104559136} O3 5 1
14 {} {0.25575180174 0.50457917904 0.738185905561} Si3 6 1
14 {} {0.564453385967 0.657497160643 0.361190029606} Si4 7 1
1 {} {0.341029637045 0.107039864286 0.648964134466} H1 8 1
1 {} {0.206717247533 0.239613786669 0.489747010695} H2 9 1
1 {} {0.642681439076 0.269844703473 0.320184789451} H3 10 1
1 {} {0.682935072406 0.375972498379 0.537810639303} H4 11 1
1 {} {0.106948189644 0.507992714873 0.739649368393} H5 12 1
1 {} {0.316714307958 0.53700139305 0.869522712077} H6 13 1
1 {} {0.436712096569 0.723820020956 0.3278198873} H7 14 1
1 {} {0.665998577136 0.684691876308 0.254748969391} H8 15 1
1 {} {0.617782691881 0.708236236768 0.490866402769} H10 16 1
8 {} {0.311717949486 0.61762974243 0.63242415972} O 17 1
1 {} {0.260610938036 0.634039763579 0.550792622588} 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