iterations/neb0_image01_iter163.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 {} {0.46528869929 0.252884436911 0.476562396431} O1 1 1
14 {} {0.327344773559 0.251022161005 0.565825226139} Si1 2 1
14 {} {0.597605605328 0.335325751122 0.427514303222} Si2 3 1
8 {} {0.556239372604 0.476642084438 0.35414236103} O2 4 1
8 {} {0.325178662502 0.377615987954 0.67038052868} O3 5 1
14 {} {0.257071172535 0.513575864633 0.731857422699} Si3 6 1
14 {} {0.537284037418 0.639416951474 0.363779140529} Si4 7 1
1 {} {0.325648399407 0.124754694987 0.643840241165} H1 8 1
1 {} {0.211168662426 0.259865450026 0.473573499452} H2 9 1
1 {} {0.667330514756 0.251603904523 0.327112162267} H3 10 1
1 {} {0.683976008288 0.366207428938 0.5448173925} H4 11 1
1 {} {0.111367225714 0.493465692759 0.750468615632} H5 12 1
1 {} {0.328322329076 0.540252872416 0.859749144748} H6 13 1
1 {} {0.39881864464 0.674940262644 0.322974854524} H7 14 1
1 {} {0.636758718084 0.707157887203 0.275977956452} H8 15 1
1 {} {0.558483130997 0.686201817655 0.504905908015} H10 16 1
8 {} {0.267106367489 0.642426340157 0.628570748125} O 17 1
1 {} {0.355093641281 0.679158276747 0.609006015833} 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