iterations/neb0_image01_iter223.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 {} {0.46348656352 0.257160825522 0.478185500842} O1 1 1
14 {} {0.327112541225 0.250581845595 0.569218983691} Si1 2 1
14 {} {0.596818385073 0.337312806061 0.426348183059} Si2 3 1
8 {} {0.556007969893 0.477209523262 0.350556086703} O2 4 1
8 {} {0.323194343507 0.373296945793 0.677631904257} O3 5 1
14 {} {0.254611386481 0.512762572666 0.733337532992} Si3 6 1
14 {} {0.539288603733 0.640643676747 0.360358001736} Si4 7 1
1 {} {0.329383050415 0.122192887734 0.644315085895} H1 8 1
1 {} {0.209786468428 0.25950003208 0.477707565642} H2 9 1
1 {} {0.665311453472 0.250376870079 0.327474706238} H3 10 1
1 {} {0.683675433037 0.369172498044 0.543308243712} H4 11 1
1 {} {0.108103552714 0.494089318105 0.750033364824} H5 12 1
1 {} {0.323717425521 0.542757435647 0.861751112527} H6 13 1
1 {} {0.403944163572 0.678975122745 0.312213988642} H7 14 1
1 {} {0.644155291027 0.707189644854 0.277743636571} H8 15 1
1 {} {0.554328723666 0.685451850437 0.503005420513} H10 16 1
8 {} {0.269602399565 0.637476977489 0.626135427288} O 17 1
1 {} {0.357558155418 0.676366960178 0.611733133965} 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