iterations/neb0_image03_iter205.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 {} {0.457838103954 0.265630310476 0.49195863798} O1 1 1
14 {} {0.324240212675 0.237403050216 0.582217633299} Si1 2 1
14 {} {0.58296661699 0.35096678219 0.430534540951} Si2 3 1
8 {} {0.531941492452 0.494470650424 0.369593835443} O2 4 1
8 {} {0.305986261115 0.349915677905 0.70043759234} O3 5 1
14 {} {0.258908261468 0.503794221246 0.735602383354} Si3 6 1
14 {} {0.562774862031 0.656244876485 0.362027108097} Si4 7 1
1 {} {0.340070383723 0.105527836685 0.649116109704} H1 8 1
1 {} {0.205857821564 0.23978889091 0.490937619363} H2 9 1
1 {} {0.640408007795 0.270034449744 0.320377453994} H3 10 1
1 {} {0.68307758782 0.376179705096 0.53764481914} H4 11 1
1 {} {0.109351500914 0.512484454574 0.733930246877} H5 12 1
1 {} {0.317192599371 0.535891213554 0.868339766648} H6 13 1
1 {} {0.435732636941 0.725306810161 0.325141291049} H7 14 1
1 {} {0.663834539682 0.682606431088 0.255839253724} H8 15 1
1 {} {0.612102510111 0.708510446107 0.492893632664} H10 16 1
8 {} {0.319967642228 0.614199198111 0.627097235129} O 17 1
1 {} {0.257835167907 0.643563057212 0.557368573996} 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