iterations/neb0_image09_iter281.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 {} {0.472652151003 0.210991900918 0.494904662583} O1 1 1
14 {} {0.333336062795 0.214337039463 0.582004336361} Si1 2 1
14 {} {0.606766410786 0.293252794033 0.447338715691} Si2 3 1
8 {} {0.571497079343 0.449396573599 0.411061626103} O2 4 1
8 {} {0.32251871113 0.351619927145 0.672003864473} O3 5 1
14 {} {0.300445690323 0.514593041099 0.670328734105} Si3 6 1
14 {} {0.51243628281 0.596905970648 0.452515596676} Si4 7 1
1 {} {0.33407030583 0.0997191728019 0.676155803291} H1 8 1
1 {} {0.218984823155 0.20859736846 0.486707913746} H2 9 1
1 {} {0.658185085229 0.229114468512 0.323900245083} H3 10 1
1 {} {0.707278877319 0.290187864964 0.557293981129} H4 11 1
1 {} {0.155428957655 0.54580499027 0.6604108159} H5 12 1
1 {} {0.360734199981 0.568050693267 0.79525926965} H6 13 1
1 {} {0.313098545436 0.919566020675 0.437714963157} H7 14 1
1 {} {0.478710762633 0.669726726367 0.32790571063} H8 15 1
1 {} {0.614929777678 0.669057310973 0.533091558127} H10 16 1
8 {} {0.373733382292 0.58248573208 0.539757531655} O 17 1
1 {} {0.275279100677 0.859110297438 0.462702322104} 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