iterations/neb0_image03_iter249.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 {} {0.456342924593 0.267505437292 0.488566820212} O1 1 1
14 {} {0.323709925962 0.239747209755 0.580303885498} Si1 2 1
14 {} {0.584682680344 0.349925738478 0.429642074156} Si2 3 1
8 {} {0.536113849621 0.493836242445 0.368500750482} O2 4 1
8 {} {0.303594615745 0.353802899679 0.696256780418} O3 5 1
14 {} {0.254182027936 0.504928447972 0.737973440484} Si3 6 1
14 {} {0.564973533285 0.656637923847 0.36262938419} Si4 7 1
1 {} {0.34130425619 0.109861637064 0.649060373353} H1 8 1
1 {} {0.205973877963 0.239183409383 0.48906126604} H2 9 1
1 {} {0.643943039888 0.26924828433 0.319079969982} H3 10 1
1 {} {0.682966011804 0.375119525279 0.539957909142} H4 11 1
1 {} {0.105326555844 0.505518987954 0.742959602804} H5 12 1
1 {} {0.316996197255 0.538736017014 0.86782669534} H6 13 1
1 {} {0.433678890129 0.722802992799 0.332211773165} H7 14 1
1 {} {0.663580346572 0.686676450437 0.254556422752} H8 15 1
1 {} {0.621306912324 0.707060239334 0.491799581343} H10 16 1
8 {} {0.308576677084 0.620447658555 0.632699845922} O 17 1
1 {} {0.262833838493 0.631478963259 0.547971041383} 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