iterations/neb0_image01_iter76.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 {} {0.467837653527 0.24097230504 0.472877465869} O1 1 1
14 {} {0.328366359755 0.249044563667 0.559517511529} Si1 2 1
14 {} {0.598497276874 0.331539493975 0.430354915692} Si2 3 1
8 {} {0.551582474643 0.475259906391 0.367552172292} O2 4 1
8 {} {0.331629809814 0.379577978417 0.658837668013} O3 5 1
14 {} {0.2639384432 0.515341844459 0.722528058969} Si3 6 1
14 {} {0.530426355064 0.638156411256 0.374082578458} Si4 7 1
1 {} {0.319535476259 0.125934396591 0.642426536174} H1 8 1
1 {} {0.213266811221 0.259945812045 0.465731589758} H2 9 1
1 {} {0.671307170189 0.256762556049 0.324583390102} H3 10 1
1 {} {0.68236126892 0.356299657315 0.551181911568} H4 11 1
1 {} {0.119874887883 0.489472368129 0.746542069759} H5 12 1
1 {} {0.340229695038 0.546460225575 0.846671584513} H6 13 1
1 {} {0.387688672212 0.670091400213 0.344879418658} H7 14 1
1 {} {0.619554425417 0.702853355528 0.273987373624} H8 15 1
1 {} {0.566110796739 0.690681265226 0.509987299196} H10 16 1
8 {} {0.268833750435 0.644373381981 0.619330659544} O 17 1
1 {} {0.349044817355 0.699751018498 0.619985792816} 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