iterations/neb0_image02_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_image02

@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 {} {0.457832572392 0.265710379015 0.489489889171} O1 1 1
14 {} {0.326517966724 0.240181455363 0.584167005027} Si1 2 1
14 {} {0.583758545601 0.349243602383 0.427999123017} Si2 3 1
8 {} {0.532577016259 0.492620615784 0.36569070301} O2 4 1
8 {} {0.311316427899 0.356146448681 0.699878544353} O3 5 1
14 {} {0.243463046947 0.502214581246 0.732593402279} Si3 6 1
14 {} {0.561926894979 0.654291965991 0.35672308749} Si4 7 1
1 {} {0.345084615446 0.1103164928 0.653644644842} H1 8 1
1 {} {0.205631387927 0.239104842462 0.497868486011} H2 9 1
1 {} {0.641717423385 0.268317520286 0.317945427127} H3 10 1
1 {} {0.682172656887 0.376950900475 0.536345113669} H4 11 1
1 {} {0.0972844125607 0.486259720609 0.748952255131} H5 12 1
1 {} {0.311016798017 0.554125119875 0.854511030854} H6 13 1
1 {} {0.436647476168 0.721161999669 0.310812496757} H7 14 1
1 {} {0.673544789916 0.681520947057 0.261779131228} H8 15 1
1 {} {0.601422800294 0.707981982647 0.490887373921} H10 16 1
8 {} {0.257706168285 0.60903610074 0.607014470607} O 17 1
1 {} {0.340465330256 0.657333464808 0.594755703849} 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 2
15 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 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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