iterations/neb0_image05_iter223.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.474162268092 0.248553895163 0.490005866963} O1 1 1
14 {} {0.326088814446 0.228963313731 0.560724508242} Si1 2 1
14 {} {0.604340566366 0.345686438156 0.468735318389} Si2 3 1
8 {} {0.565782421957 0.501024044689 0.503905116497} O2 4 1
8 {} {0.276612716265 0.365396799708 0.634404011009} O3 5 1
14 {} {0.240065698053 0.52293271815 0.662965090916} Si3 6 1
14 {} {0.567908068604 0.655386446899 0.446751582853} Si4 7 1
1 {} {0.338353192598 0.12104409191 0.662033435562} H1 8 1
1 {} {0.228577629961 0.187288670171 0.456408732801} H2 9 1
1 {} {0.646939177659 0.335034406876 0.326420081167} H3 10 1
1 {} {0.711291404441 0.300704333766 0.560583710336} H4 11 1
1 {} {0.135985327064 0.523975150236 0.768487544343} H5 12 1
1 {} {0.364030326902 0.593771858451 0.698280804446} H6 13 1
1 {} {0.488575797174 0.737534244485 0.5431930074} H7 14 1
1 {} {0.501131647872 0.659470958292 0.313468788337} H8 15 1
1 {} {0.707698540382 0.706337776042 0.434157333251} H10 16 1
8 {} {0.181108886 0.60125676199 0.528993091236} O 17 1
1 {} {0.251433526003 0.638156112097 0.471540155505} 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