iterations/neb0_image08_iter150.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image08

@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 {} {0.470954329594 0.227929121781 0.493564654324} O1 1 1
14 {} {0.330379651144 0.22042346045 0.576845200357} Si1 2 1
14 {} {0.609971796901 0.302385567764 0.448997799914} Si2 3 1
8 {} {0.5847777486 0.459751887149 0.409144549884} O2 4 1
8 {} {0.318937547484 0.348820204845 0.679491301859} O3 5 1
14 {} {0.30122207495 0.512479362872 0.674068480802} Si3 6 1
14 {} {0.511062524723 0.60102269502 0.451377027696} Si4 7 1
1 {} {0.32847389398 0.0948721420988 0.657086235974} H1 8 1
1 {} {0.217788965144 0.223717094708 0.479229902629} H2 9 1
1 {} {0.662619999588 0.230275544243 0.330504155644} H3 10 1
1 {} {0.706132703053 0.294986919078 0.562452476938} H4 11 1
1 {} {0.158215104663 0.547953896012 0.658965651483} H5 12 1
1 {} {0.363937990999 0.568029135584 0.796072300777} H6 13 1
1 {} {0.321851576317 0.886722544364 0.457382576238} H7 14 1
1 {} {0.464123723384 0.671904754861 0.329440530897} H8 15 1
1 {} {0.607082659973 0.681625496198 0.530712269298} H10 16 1
8 {} {0.377438375078 0.572598086908 0.54133655288} O 17 1
1 {} {0.2751155685 0.827019974515 0.454386152109} 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 2
15 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 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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