iterations/neb0_image01_iter43.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 {} {0.467516256521 0.2410460576 0.472403311033} O1 1 1
14 {} {0.328379248628 0.249147734581 0.558926629636} Si1 2 1
14 {} {0.598147574427 0.331406383918 0.431142608686} Si2 3 1
8 {} {0.551060153347 0.47559208417 0.368736538626} O2 4 1
8 {} {0.3340540114 0.379837013946 0.658303243083} O3 5 1
14 {} {0.266214212568 0.51475503926 0.7228210048} Si3 6 1
14 {} {0.530539410406 0.638544216009 0.373795721044} Si4 7 1
1 {} {0.318960204591 0.125269722806 0.640169293533} H1 8 1
1 {} {0.214146605896 0.260210555603 0.464635132445} H2 9 1
1 {} {0.671701796941 0.254960456302 0.327553424608} H3 10 1
1 {} {0.683407786002 0.353365971749 0.551300754698} H4 11 1
1 {} {0.121471403143 0.49228153952 0.745453986209} H5 12 1
1 {} {0.341325002955 0.541215840642 0.848816224281} H6 13 1
1 {} {0.387757130993 0.671998601786 0.345652061559} H7 14 1
1 {} {0.617313140463 0.703989319706 0.271510887051} H8 15 1
1 {} {0.563308602722 0.689513898435 0.510905212954} H10 16 1
8 {} {0.269786118619 0.643698410114 0.620343293553} O 17 1
1 {} {0.344997482778 0.705685101146 0.618588657537} 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