iterations/neb0_image05_iter148.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 {} {0.473720160245 0.230655086634 0.482500201801} O1 1 1
14 {} {0.332548898333 0.227595011582 0.566784620992} Si1 2 1
14 {} {0.596546623716 0.337454624443 0.455220214221} Si2 3 1
8 {} {0.535444352392 0.490561281507 0.466678110462} O2 4 1
8 {} {0.306925150412 0.365057135497 0.652504536264} O3 5 1
14 {} {0.262474533536 0.523344225885 0.671868036761} Si3 6 1
14 {} {0.539495864614 0.653771601697 0.435670656915} Si4 7 1
1 {} {0.333811949151 0.11118474725 0.663266292818} H1 8 1
1 {} {0.224246915207 0.207027811375 0.465568116863} H2 9 1
1 {} {0.651042327412 0.305644411175 0.320341471614} H3 10 1
1 {} {0.701198401255 0.318607339435 0.561279532893} H4 11 1
1 {} {0.126629712668 0.529345226019 0.734153298774} H5 12 1
1 {} {0.371653993773 0.586972917589 0.753915441961} H6 13 1
1 {} {0.441953925491 0.75837577511 0.496773484688} H7 14 1
1 {} {0.517601260986 0.659431334778 0.285769181531} H8 15 1
1 {} {0.668217793137 0.703994168086 0.490857100398} H10 16 1
8 {} {0.255180212959 0.583298670083 0.517034769092} O 17 1
1 {} {0.271393954313 0.680196550688 0.510873031104} 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