iterations/neb0_image09_iter243.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image09

@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 {} {0.472571093637 0.215018356936 0.494200654812} O1 1 1
14 {} {0.333337692651 0.215023745987 0.581674322953} Si1 2 1
14 {} {0.606548429913 0.29579981707 0.445585453811} Si2 3 1
8 {} {0.570306880403 0.451154116107 0.405187842113} O2 4 1
8 {} {0.322521020443 0.349660784259 0.675600184313} O3 5 1
14 {} {0.300578235475 0.512822054788 0.672540258419} Si3 6 1
14 {} {0.511837949611 0.596957143614 0.452411280699} Si4 7 1
1 {} {0.334087522741 0.0969639912081 0.671709030617} H1 8 1
1 {} {0.219029177798 0.210776359516 0.48614159652} H2 9 1
1 {} {0.659002801499 0.228482393532 0.324361295784} H3 10 1
1 {} {0.705844782488 0.295680469346 0.556543274577} H4 11 1
1 {} {0.155815887883 0.543673959759 0.659493478715} H5 12 1
1 {} {0.358436788421 0.567005149921 0.798259456807} H6 13 1
1 {} {0.31539184121 0.915413228898 0.433407178005} H7 14 1
1 {} {0.474957818006 0.673092942646 0.330517092952} H8 15 1
1 {} {0.614911706308 0.666773590325 0.534035650049} H10 16 1
8 {} {0.375405663005 0.579641569503 0.542721821142} O 17 1
1 {} {0.279500841664 0.85857826925 0.466667759448} 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 0
15 6 0 0
16 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 16 6 {0 0 0} 0
7 4 1 {0 0 0} 0
8 3 2 {0 0 0} 0
9 5 11 {0 0 0} 0
10 7 1 {0 0 0} 0
11 8 1 {0 0 0} 0
12 6 3 {0 0 0} 0
13 5 4 {0 0 0} 0
14 10 2 {0 0 0} 0
15 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