iterations/neb0_image03_iter201.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.457976585092 0.264666473003 0.492382337242} O1 1 1
14 {} {0.32427132297 0.236869199855 0.582152471944} Si1 2 1
14 {} {0.582769291529 0.351092086465 0.430833009584} Si2 3 1
8 {} {0.530918441633 0.494477082417 0.370189549262} O2 4 1
8 {} {0.306352388104 0.350315408705 0.700501446245} O3 5 1
14 {} {0.259631465058 0.504108102251 0.734444106968} Si3 6 1
14 {} {0.562534093801 0.65627963466 0.362055471136} Si4 7 1
1 {} {0.339743946323 0.105225267427 0.649198491527} H1 8 1
1 {} {0.206170215384 0.2395863068 0.491155447866} H2 9 1
1 {} {0.640327817012 0.27040080086 0.320036860281} H3 10 1
1 {} {0.683201930987 0.375707815903 0.538082732842} H4 11 1
1 {} {0.109747671235 0.512761032454 0.733498538939} H5 12 1
1 {} {0.317454271288 0.536398439925 0.867650107601} H6 13 1
1 {} {0.435432583219 0.725572470968 0.325100929048} H7 14 1
1 {} {0.663699477855 0.682046155863 0.255638775845} H8 15 1
1 {} {0.611097642106 0.708505096438 0.493296251164} H10 16 1
8 {} {0.320083753335 0.612993412305 0.625617997082} O 17 1
1 {} {0.258673310885 0.645513273947 0.559223223353} 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
1 0 0 0
2 0 0 0
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 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 0 1 {0 0 0} 0
1 0 2 {0 0 0} 0
2 14 6 {0 0 0} 0
3 16 5 {0 0 0} 0
4 15 6 {0 0 0} 0
5 4 1 {0 0 0} 0
6 3 2 {0 0 0} 0
7 7 1 {0 0 0} 0
8 8 1 {0 0 0} 0
9 6 3 {0 0 0} 0
10 5 4 {0 0 0} 0
11 10 2 {0 0 0} 0
12 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