iterations/neb0_image09_iter30.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image09

@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 {} {0.471377859723 0.21436868704 0.494887717126} O1 1 1
14 {} {0.336222636422 0.216868635202 0.586813149398} Si1 2 1
14 {} {0.602816772413 0.299209941873 0.44446535869} Si2 3 1
8 {} {0.558347419604 0.450761777062 0.401547530225} O2 4 1
8 {} {0.328621763379 0.35676266061 0.67443231241} O3 5 1
14 {} {0.296300603132 0.51702798116 0.668347861918} Si3 6 1
14 {} {0.507169818288 0.59920133728 0.450402516177} Si4 7 1
1 {} {0.342096130674 0.10465777397 0.683702636153} H1 8 1
1 {} {0.218039718283 0.207933513441 0.496793207911} H2 9 1
1 {} {0.658531734794 0.228986255239 0.326137920134} H3 10 1
1 {} {0.702793460119 0.307599323418 0.55471757316} H4 11 1
1 {} {0.148918872185 0.534961725338 0.660945609367} H5 12 1
1 {} {0.346527694344 0.573565318455 0.796262413471} H6 13 1
1 {} {0.323030465419 0.880589643604 0.412464308751} H7 14 1
1 {} {0.484921245176 0.674730334512 0.323983350131} H8 15 1
1 {} {0.609966983057 0.665655851826 0.53553258229} H10 16 1
8 {} {0.367709070905 0.585259665274 0.537811236103} O 17 1
1 {} {0.306693914917 0.854377519057 0.481810711723} 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
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1 0 0 0
2 0 0 0
14 6 0 0
16 5 0 0
15 6 0 0
16 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 16 6 {0 0 0} 0
7 4 1 {0 0 0} 0
8 3 2 {0 0 0} 0
9 5 11 {0 0 0} 0
10 7 1 {0 0 0} 0
11 8 1 {0 0 0} 0
12 6 3 {0 0 0} 0
13 5 4 {0 0 0} 0
14 10 2 {0 0 0} 0
15 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