iterations/neb0_image01_iter92.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 {} {0.467553444542 0.242170796628 0.473334330464} O1 1 1
14 {} {0.328169066022 0.249384058092 0.560045390619} Si1 2 1
14 {} {0.598286457638 0.331867492099 0.43017920452} Si2 3 1
8 {} {0.551859640513 0.475515098723 0.366522226988} O2 4 1
8 {} {0.331616962668 0.379991494009 0.659429379602} O3 5 1
14 {} {0.262865128814 0.51491132336 0.723536123962} Si3 6 1
14 {} {0.531166266297 0.638427819786 0.372976507096} Si4 7 1
1 {} {0.319910238201 0.126020622394 0.642803301084} H1 8 1
1 {} {0.213408130091 0.259537669181 0.465555960303} H2 9 1
1 {} {0.671236839019 0.256298124806 0.32540139125} H3 10 1
1 {} {0.682685054549 0.356305607407 0.550432186139} H4 11 1
1 {} {0.118529148946 0.489210020739 0.747487451048} H5 12 1
1 {} {0.339078859008 0.546716948714 0.847185880566} H6 13 1
1 {} {0.388922256433 0.670964802895 0.3435015099} H7 14 1
1 {} {0.620670852309 0.703569901712 0.273321693926} H8 15 1
1 {} {0.56509239453 0.689961621291 0.509747072051} H10 16 1
8 {} {0.268960294885 0.644462412381 0.620552155592} O 17 1
1 {} {0.350075106647 0.697202126593 0.619046229597} 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