iterations/neb0_image07_iter24.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image07

@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 {} {0.469997876773 0.224078007656 0.484351196157} O1 1 1
14 {} {0.332629626628 0.228861764709 0.575719761579} Si1 2 1
14 {} {0.600389904865 0.313603267083 0.439600077127} Si2 3 1
8 {} {0.549858405399 0.465044378899 0.395533090604} O2 4 1
8 {} {0.331130572891 0.362584658767 0.670531808014} O3 5 1
14 {} {0.2924732996 0.521103928651 0.68007739208} Si3 6 1
14 {} {0.499651817601 0.612150533483 0.444773266507} Si4 7 1
1 {} {0.332135567701 0.109301618976 0.665369633674} H1 8 1
1 {} {0.215568656005 0.229604660678 0.481664257975} H2 9 1
1 {} {0.665602513312 0.237634396623 0.326869012437} H3 10 1
1 {} {0.696313994977 0.324770658929 0.554997337044} H4 11 1
1 {} {0.141786143683 0.521111702894 0.694108720951} H5 12 1
1 {} {0.341939695392 0.559214968989 0.815816957136} H6 13 1
1 {} {0.339985915866 0.811809653617 0.412694370495} H7 14 1
1 {} {0.514400800286 0.680476399897 0.312315388372} H8 15 1
1 {} {0.595394016026 0.677026466646 0.533555500377} H10 16 1
8 {} {0.363585979862 0.59674454741 0.547551879634} O 17 1
1 {} {0.327241363359 0.7973963489 0.495528350329} 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