iterations/neb0_image01_iter171.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 {} {0.464910783597 0.253640666646 0.476803287155} O1 1 1
14 {} {0.327327485708 0.251201651045 0.566184623337} Si1 2 1
14 {} {0.597965019198 0.335794769104 0.427169397046} Si2 3 1
8 {} {0.5565805368 0.476514732738 0.353434597527} O2 4 1
8 {} {0.325189584478 0.377090196364 0.671100654212} O3 5 1
14 {} {0.256452358009 0.513684420222 0.732486618047} Si3 6 1
14 {} {0.537340204327 0.639661209172 0.363096611089} Si4 7 1
1 {} {0.326123172547 0.124550301648 0.644147158451} H1 8 1
1 {} {0.210724854528 0.259734479443 0.47375388385} H2 9 1
1 {} {0.667161275549 0.250975601492 0.327116440743} H3 10 1
1 {} {0.68415177495 0.36661316042 0.544879680843} H4 11 1
1 {} {0.110581077845 0.493583260439 0.750794765111} H5 12 1
1 {} {0.327518009768 0.540695508792 0.860471020427} H6 13 1
1 {} {0.399402240026 0.676033498082 0.321099957591} H7 14 1
1 {} {0.637775474343 0.707251137548 0.276073970026} H8 15 1
1 {} {0.55795025233 0.685760035439 0.504644745666} H10 16 1
8 {} {0.267485066062 0.641691352325 0.628695607996} O 17 1
1 {} {0.355446783062 0.678041875583 0.609104893679} 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