iterations/neb0_image05_iter162.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 {} {0.475001067512 0.233497365017 0.486611434693} O1 1 1
14 {} {0.331025365947 0.226952487874 0.565337945687} Si1 2 1
14 {} {0.595015841486 0.341324014989 0.460747732954} Si2 3 1
8 {} {0.536933065138 0.494652641915 0.479322550555} O2 4 1
8 {} {0.300955639084 0.36162166493 0.651806723362} O3 5 1
14 {} {0.25812167464 0.520167711679 0.665233039978} Si3 6 1
14 {} {0.548459726385 0.653264064576 0.434854210293} Si4 7 1
1 {} {0.33700851917 0.11576846728 0.662332233923} H1 8 1
1 {} {0.225153348688 0.203974029802 0.462897893669} H2 9 1
1 {} {0.648435863946 0.31995536268 0.322229233414} H3 10 1
1 {} {0.700869342115 0.314980303811 0.561808533962} H4 11 1
1 {} {0.133169653256 0.528537676186 0.744454345472} H5 12 1
1 {} {0.367839610999 0.589206926122 0.737890309973} H6 13 1
1 {} {0.450753950647 0.735813946903 0.512482193227} H7 14 1
1 {} {0.516780893208 0.663175352323 0.292210271334} H8 15 1
1 {} {0.685141344926 0.705946998747 0.472923468666} H10 16 1
8 {} {0.232404201011 0.586607883374 0.514539871752} O 17 1
1 {} {0.26701690902 0.677071030331 0.503376124906} 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