./iterations/neb0_image01_iter240.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.462827813408 0.258689988609 0.479076210674} O1 1 1
14 {} {0.327178733357 0.249980560333 0.570532326846} Si1 2 1
14 {} {0.596330589135 0.338105939355 0.426008105856} Si2 3 1
8 {} {0.555667403793 0.477553549933 0.349452752541} O2 4 1
8 {} {0.322196698313 0.371469881355 0.6806106002} O3 5 1
14 {} {0.253844420144 0.512158038176 0.733531008411} Si3 6 1
14 {} {0.540093925385 0.641113772044 0.359156855198} Si4 7 1
1 {} {0.330810293248 0.120761907848 0.644494280668} H1 8 1
1 {} {0.208996017548 0.259187386677 0.479844378596} H2 9 1
1 {} {0.664218062868 0.250606183249 0.327132133866} H3 10 1
1 {} {0.68332067141 0.370712064813 0.542734852011} H4 11 1
1 {} {0.107065531398 0.493967975742 0.748958287217} H5 12 1
1 {} {0.322228700508 0.544620971815 0.861790067356} H6 13 1
1 {} {0.405664927318 0.680022109065 0.308450715776} H7 14 1
1 {} {0.647456416964 0.706813980391 0.2790729217} H8 15 1
1 {} {0.553157917101 0.685967999104 0.502012644072} H10 16 1
8 {} {0.270521010933 0.635494801335 0.624886474157} O 17 1
1 {} {0.358506767121 0.675290645857 0.613313265559} 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
16 5 0 0
4 1 0 0
3 2 0 0
17 16 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 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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