iterations/neb0_image02_iter16.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.468577054554 0.238388068348 0.474558294809} O1 1 1
14 {} {0.32891569494 0.246071611861 0.561577941797} Si1 2 1
14 {} {0.600852610897 0.328123403707 0.432650351309} Si2 3 1
8 {} {0.554275354078 0.475321180214 0.371422430639} O2 4 1
8 {} {0.33242646484 0.375242703818 0.65989595869} O3 5 1
14 {} {0.270257374421 0.515959076802 0.721561345904} Si3 6 1
14 {} {0.520022194744 0.638726398626 0.378235821503} Si4 7 1
1 {} {0.320618588936 0.122442896615 0.645330661854} H1 8 1
1 {} {0.213719559989 0.25533298887 0.466221728823} H2 9 1
1 {} {0.67254118055 0.246187854979 0.329190622808} H3 10 1
1 {} {0.687774610294 0.343999539496 0.554537688353} H4 11 1
1 {} {0.12367215447 0.494909321189 0.736206099042} H5 12 1
1 {} {0.342625556078 0.538281932967 0.849990710674} H6 13 1
1 {} {0.38679242774 0.699898030185 0.351163549098} H7 14 1
1 {} {0.602312485239 0.701787450598 0.272542174634} H8 15 1
1 {} {0.565550084907 0.685324729057 0.513363011145} H10 16 1
8 {} {0.286541793578 0.643416373885 0.609428681793} O 17 1
1 {} {0.332610951901 0.723104403258 0.603180916533} 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 2
15 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 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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