iterations/neb0_image01_iter97.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 {} {0.467396802513 0.242453778584 0.473349894938} O1 1 1
14 {} {0.328050261483 0.249414494116 0.560153875127} Si1 2 1
14 {} {0.598259585355 0.332016735974 0.430225599355} Si2 3 1
8 {} {0.552184438518 0.475507136415 0.366067936034} O2 4 1
8 {} {0.331718377644 0.380023328305 0.659673817203} O3 5 1
14 {} {0.262745466562 0.514979706372 0.72378426419} Si3 6 1
14 {} {0.531417895875 0.638511962052 0.372663984557} Si4 7 1
1 {} {0.32002282281 0.126004066456 0.642795206453} H1 8 1
1 {} {0.213424145402 0.259485934567 0.465502887879} H2 9 1
1 {} {0.671150684784 0.255931673725 0.325681567435} H3 10 1
1 {} {0.683033094156 0.356363279179 0.550393082646} H4 11 1
1 {} {0.118097589568 0.489469765027 0.747689390456} H5 12 1
1 {} {0.338810977344 0.546240351174 0.847955987335} H6 13 1
1 {} {0.389143349609 0.671577845436 0.34276882924} H7 14 1
1 {} {0.620946036543 0.703822164167 0.273141283245} H8 15 1
1 {} {0.564686345009 0.689705668297 0.509586374565} H10 16 1
8 {} {0.268543822802 0.644037092306 0.621128763846} O 17 1
1 {} {0.350454442188 0.69697296415 0.618495249767} 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