iterations/neb0_image03_iter238.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.455958125598 0.267412209338 0.489960253228} O1 1 1
14 {} {0.323504302752 0.238727600024 0.581800638628} Si1 2 1
14 {} {0.583393749135 0.350777016028 0.429830955596} Si2 3 1
8 {} {0.534328291942 0.494801301669 0.368250360697} O2 4 1
8 {} {0.303824445922 0.352121040259 0.69885701095} O3 5 1
14 {} {0.255825214401 0.504137050297 0.738128261179} Si3 6 1
14 {} {0.564742342594 0.656956664179 0.361390983954} Si4 7 1
1 {} {0.340983950839 0.107635870752 0.648744220729} H1 8 1
1 {} {0.206575208557 0.239678722206 0.489911124046} H2 9 1
1 {} {0.642731141799 0.269522249224 0.31988217233} H3 10 1
1 {} {0.683119702949 0.375987127212 0.538306244076} H4 11 1
1 {} {0.106956177335 0.508079882971 0.739506540531} H5 12 1
1 {} {0.316757437751 0.53686522543 0.869237164158} H6 13 1
1 {} {0.435667437602 0.724134344495 0.327887855541} H7 14 1
1 {} {0.665209381777 0.684909007619 0.255093319922} H8 15 1
1 {} {0.617806878501 0.708063847381 0.491278583766} H10 16 1
8 {} {0.31200221673 0.618408852425 0.631739216035} O 17 1
1 {} {0.260700177332 0.634300053334 0.551252749554} 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