iterations/neb0_image03_iter63.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 {} {0.468404915681 0.231561631544 0.48018418984} O1 1 1
14 {} {0.330562552756 0.237909869027 0.569318998464} Si1 2 1
14 {} {0.590844400315 0.331469759168 0.434214455892} Si2 3 1
8 {} {0.530662133885 0.476119518084 0.386946774345} O2 4 1
8 {} {0.329419654432 0.371088924644 0.665791559967} O3 5 1
14 {} {0.272453643232 0.518385047471 0.708216352402} Si3 6 1
14 {} {0.527986255621 0.640765732981 0.389494223562} Si4 7 1
1 {} {0.328158728304 0.119838108609 0.659791010558} H1 8 1
1 {} {0.212762518137 0.240153005637 0.47744603103} H2 9 1
1 {} {0.658176751131 0.26726074082 0.318844782442} H3 10 1
1 {} {0.683301935948 0.352108957959 0.549067630263} H4 11 1
1 {} {0.12387354808 0.514747387232 0.720529334027} H5 12 1
1 {} {0.338277375213 0.560952494066 0.834942131017} H6 13 1
1 {} {0.3903147526 0.694236177013 0.372531143735} H7 14 1
1 {} {0.607508226527 0.689825727673 0.274073951379} H8 15 1
1 {} {0.592226717857 0.691813346492 0.514760137849} H10 16 1
8 {} {0.315529481514 0.61912740254 0.584217657189} O 17 1
1 {} {0.309622521952 0.715154123504 0.59068763438} 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