iterations/neb0_image03_iter204.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.458268955652 0.264246168045 0.49217533562} O1 1 1
14 {} {0.324334082299 0.237015718994 0.582162750192} Si1 2 1
14 {} {0.582816732798 0.350617654253 0.430779041093} Si2 3 1
8 {} {0.531129563694 0.493942305477 0.370611899558} O2 4 1
8 {} {0.306689224321 0.350234748903 0.69974877912} O3 5 1
14 {} {0.25973516835 0.50415541197 0.734235502947} Si3 6 1
14 {} {0.561521487401 0.656113146749 0.362824128632} Si4 7 1
1 {} {0.339522280395 0.105405654084 0.649138575558} H1 8 1
1 {} {0.206255771092 0.239714957255 0.491132430311} H2 9 1
1 {} {0.640638035067 0.27018688402 0.319981543673} H3 10 1
1 {} {0.683246877982 0.375616435121 0.538225912566} H4 11 1
1 {} {0.110391980504 0.513048365426 0.732834993147} H5 12 1
1 {} {0.317853035685 0.536661652496 0.866902856304} H6 13 1
1 {} {0.434476926885 0.724918484701 0.325981660704} H7 14 1
1 {} {0.662665271655 0.682130016177 0.256323403244} H8 15 1
1 {} {0.610923214065 0.70833367377 0.493535440753} H10 16 1
8 {} {0.320795727631 0.612029406594 0.625040213523} O 17 1
1 {} {0.258821870912 0.648147374777 0.559423282151} 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