iterations/neb0_image01_iter63.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 {} {0.467859208112 0.240408672025 0.472454096295} O1 1 1
14 {} {0.328431559853 0.248790578962 0.559134102196} Si1 2 1
14 {} {0.5984466571 0.331271980051 0.430756601721} Si2 3 1
8 {} {0.551614252408 0.475125960949 0.368097676151} O2 4 1
8 {} {0.332736257249 0.379759683148 0.65853423363} O3 5 1
14 {} {0.264624544014 0.515351558014 0.722353983255} Si3 6 1
14 {} {0.529815426134 0.637945505098 0.374387720513} Si4 7 1
1 {} {0.319402649073 0.12547402027 0.641981727865} H1 8 1
1 {} {0.213091342865 0.260142593364 0.465346085927} H2 9 1
1 {} {0.6710985031 0.25688684234 0.324827201143} H3 10 1
1 {} {0.682592757203 0.356058792095 0.551454741395} H4 11 1
1 {} {0.120010837362 0.490524349344 0.74601500246} H5 12 1
1 {} {0.340990526859 0.545421475489 0.846747973305} H6 13 1
1 {} {0.38738455474 0.67000303274 0.345552747308} H7 14 1
1 {} {0.618792913876 0.702741479922 0.274039324565} H8 15 1
1 {} {0.566169086732 0.690833522673 0.510165607628} H10 16 1
8 {} {0.269033228958 0.643606627315 0.619285387447} O 17 1
1 {} {0.347991841812 0.702171276911 0.619923779512} 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