iterations/neb0_image05_iter103.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.470472315297 0.22702856977 0.490938508895} O1 1 1
14 {} {0.33113774804 0.223304533874 0.574676951568} Si1 2 1
14 {} {0.591133771855 0.332333072696 0.448413185753} Si2 3 1
8 {} {0.531767511606 0.481829762619 0.42206242854} O2 4 1
8 {} {0.325249206286 0.356194542284 0.672932620087} O3 5 1
14 {} {0.287278957802 0.513207426456 0.680164411265} Si3 6 1
14 {} {0.504678123555 0.650558110065 0.428172929278} Si4 7 1
1 {} {0.327403841527 0.102118686656 0.658807521924} H1 8 1
1 {} {0.214738680565 0.228959149836 0.483523205913} H2 9 1
1 {} {0.648885192328 0.27937641986 0.321434364007} H3 10 1
1 {} {0.692411792556 0.329095394125 0.55948831191} H4 11 1
1 {} {0.140968898336 0.538538797048 0.676924061301} H5 12 1
1 {} {0.359080351738 0.575730323933 0.793810508882} H6 13 1
1 {} {0.409029381683 0.776615066157 0.436456596315} H7 14 1
1 {} {0.526745435246 0.675160364684 0.28360211318} H8 15 1
1 {} {0.602937913401 0.697897854117 0.528928570036} H10 16 1
8 {} {0.337370806956 0.595097871728 0.539101639673} O 17 1
1 {} {0.308796157414 0.689471980589 0.531620073251} 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
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
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 0 1 {0 0 0} 0
1 0 2 {0 0 0} 0
2 14 6 {0 0 0} 0
3 16 5 {0 0 0} 0
4 15 6 {0 0 0} 0
5 4 1 {0 0 0} 0
6 3 2 {0 0 0} 0
7 7 1 {0 0 0} 0
8 8 1 {0 0 0} 0
9 6 3 {0 0 0} 0
10 5 4 {0 0 0} 0
11 10 2 {0 0 0} 0
12 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