iterations/neb0_image09_iter252.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 {} {0.472476984355 0.214248473607 0.49452779648} O1 1 1
14 {} {0.333311980733 0.214857229566 0.581623922686} Si1 2 1
14 {} {0.60666591412 0.295227173609 0.44588918496} Si2 3 1
8 {} {0.570382910487 0.45055785454 0.406519408042} O2 4 1
8 {} {0.322823633427 0.350133578578 0.674803005249} O3 5 1
14 {} {0.300673556986 0.513094807371 0.672089108849} Si3 6 1
14 {} {0.511905796792 0.596977683786 0.452521606235} Si4 7 1
1 {} {0.334104442777 0.0975225477465 0.672359110769} H1 8 1
1 {} {0.21910190172 0.210283338849 0.486190457842} H2 9 1
1 {} {0.658902878448 0.228506205338 0.324153583777} H3 10 1
1 {} {0.706155154803 0.294383863938 0.556812791167} H4 11 1
1 {} {0.155881922316 0.544400326326 0.659401127361} H5 12 1
1 {} {0.359052210878 0.567086713207 0.7978687657} H6 13 1
1 {} {0.31484118282 0.916413189202 0.434340796824} H7 14 1
1 {} {0.475214750641 0.672645765865 0.330022202266} H8 15 1
1 {} {0.615125158979 0.667249980096 0.534080143084} H10 16 1
8 {} {0.375016368347 0.580149015064 0.542104132232} O 17 1
1 {} {0.278449404281 0.858780185521 0.465750499686} 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