iterations/neb0_image01_iter243.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.462723820462 0.258997081443 0.47930582395} O1 1 1
14 {} {0.327229887977 0.249729461088 0.570768845078} Si1 2 1
14 {} {0.596216268182 0.338288498146 0.425959275117} Si2 3 1
8 {} {0.555520626093 0.477666111835 0.349335988155} O2 4 1
8 {} {0.322012317808 0.371024683357 0.681324827946} O3 5 1
14 {} {0.253768624334 0.511944291362 0.733445897359} Si3 6 1
14 {} {0.540289096368 0.641268311966 0.358966352091} Si4 7 1
1 {} {0.331101820142 0.120376287449 0.644529054367} H1 8 1
1 {} {0.208771391889 0.25903975863 0.480364186999} H2 9 1
1 {} {0.663939397213 0.250676202502 0.326995924366} H3 10 1
1 {} {0.68322227215 0.371000055921 0.542701235552} H4 11 1
1 {} {0.106894147035 0.493916140979 0.748537660572} H5 12 1
1 {} {0.321975107031 0.54520198112 0.861702811665} H6 13 1
1 {} {0.405924503524 0.680365499534 0.30766611903} H7 14 1
1 {} {0.648118401044 0.70663130513 0.279444239388} H8 15 1
1 {} {0.552938381813 0.686174348909 0.501767400656} H10 16 1
8 {} {0.270769724778 0.634981563466 0.624415321148} O 17 1
1 {} {0.358670111985 0.675236163533 0.613826920709} 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
16 5 0 0
4 1 0 0
3 2 0 0
17 16 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 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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