iterations/neb0_image09_iter169.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 {} {0.471830758658 0.216958144644 0.493950765355} O1 1 1
14 {} {0.3339979872 0.215493858096 0.582583824451} Si1 2 1
14 {} {0.605684636147 0.298728666768 0.444496641908} Si2 3 1
8 {} {0.567229979529 0.452219982173 0.400565231726} O2 4 1
8 {} {0.323299771772 0.349662750625 0.67829811413} O3 5 1
14 {} {0.299231468306 0.512137317756 0.672708960782} Si3 6 1
14 {} {0.510077605399 0.597840682671 0.451763132605} Si4 7 1
1 {} {0.335882901679 0.0967859706364 0.671894626857} H1 8 1
1 {} {0.218361195005 0.213004844101 0.488561880326} H2 9 1
1 {} {0.65943272342 0.229192054206 0.325068272586} H3 10 1
1 {} {0.704424156487 0.302442528386 0.556225364295} H4 11 1
1 {} {0.153789557963 0.540439377614 0.658739822395} H5 12 1
1 {} {0.355125384809 0.568509144568 0.798679688914} H6 13 1
1 {} {0.319297633382 0.902312432986 0.424580407545} H7 14 1
1 {} {0.473831403351 0.677266108372 0.33175077544} H8 15 1
1 {} {0.61462595484 0.665087663151 0.533844192159} H10 16 1
8 {} {0.374019933322 0.578520522782 0.542600425067} O 17 1
1 {} {0.289943056761 0.855915868478 0.474745606967} 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