iterations/neb0_image04_iter16.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.469692170726 0.228543514508 0.481669420659} O1 1 1
14 {} {0.331331143816 0.235711818205 0.571389445793} Si1 2 1
14 {} {0.601300510761 0.317704538891 0.437282347921} Si2 3 1
8 {} {0.551546851779 0.469631566908 0.383822391241} O2 4 1
8 {} {0.332097080086 0.370729065199 0.664118995109} O3 5 1
14 {} {0.278021038892 0.527891556829 0.698957336348} Si3 6 1
14 {} {0.50927856107 0.637491063712 0.401098195688} Si4 7 1
1 {} {0.328916526433 0.114942079149 0.660620332869} H1 8 1
1 {} {0.214388069367 0.237093079924 0.47687044956} H2 9 1
1 {} {0.667618211662 0.23915854954 0.327474773901} H3 10 1
1 {} {0.69394640542 0.330291638873 0.555148854741} H4 11 1
1 {} {0.126971441667 0.508563967377 0.711252451354} H5 12 1
1 {} {0.343453955195 0.551264191214 0.834431942799} H6 13 1
1 {} {0.370481585571 0.75956448549 0.379528057343} H7 14 1
1 {} {0.567659721066 0.693012898977 0.277390170052} H8 15 1
1 {} {0.583236851642 0.678496942495 0.526580491848} H10 16 1
8 {} {0.321971092565 0.638482030596 0.583121671565} O 17 1
1 {} {0.318174916722 0.733944974886 0.560300675933} 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