iterations/neb0_image04_iter166.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 {} {0.465662350701 0.248567107353 0.487159178356} O1 1 1
14 {} {0.325884872091 0.230945281116 0.571617360718} Si1 2 1
14 {} {0.590142126128 0.345028753216 0.442732116545} Si2 3 1
8 {} {0.539026961274 0.49745328106 0.412070014016} O2 4 1
8 {} {0.299873085853 0.353231571251 0.67644348132} O3 5 1
14 {} {0.256661849618 0.509549903363 0.706850590514} Si3 6 1
14 {} {0.555188760237 0.661015716425 0.398911218648} Si4 7 1
1 {} {0.338329568822 0.106540016421 0.652032277366} H1 8 1
1 {} {0.215395874563 0.219487685461 0.471696354035} H2 9 1
1 {} {0.648894720997 0.289548183173 0.317721313744} H3 10 1
1 {} {0.692127590475 0.344214585876 0.552513383414} H4 11 1
1 {} {0.111038422192 0.518189396607 0.737575224164} H5 12 1
1 {} {0.342069266785 0.5544493853 0.819808153705} H6 13 1
1 {} {0.428039011672 0.732687574008 0.417417933462} H7 14 1
1 {} {0.606817925604 0.691574845028 0.262039789695} H8 15 1
1 {} {0.650086341081 0.710345358676 0.502268680357} H10 16 1
8 {} {0.296007591144 0.591994292285 0.569535942374} O 17 1
1 {} {0.248839729058 0.66769491857 0.532665053223} 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