iterations/neb0_image03_iter153.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 {} {0.460230211461 0.255970367025 0.492271381178} O1 1 1
14 {} {0.325613220655 0.234613419538 0.582709927392} Si1 2 1
14 {} {0.581994039883 0.347443886598 0.43229580959} Si2 3 1
8 {} {0.524871790525 0.49041165976 0.376921558134} O2 4 1
8 {} {0.310970222221 0.350455885214 0.698275126204} O3 5 1
14 {} {0.264146699074 0.505335333709 0.726259667884} Si3 6 1
14 {} {0.554357140824 0.653352033229 0.368223206015} Si4 7 1
1 {} {0.336568990788 0.10196833812 0.649491514473} H1 8 1
1 {} {0.207984592322 0.239653540659 0.491121506898} H2 9 1
1 {} {0.642092499268 0.274170634159 0.318798256087} H3 10 1
1 {} {0.682765080616 0.37397096133 0.538332315804} H4 11 1
1 {} {0.115458690642 0.51825076565 0.724889781314} H5 12 1
1 {} {0.322743444005 0.541839149497 0.857512483171} H6 13 1
1 {} {0.424450245173 0.717974441076 0.332108941532} H7 14 1
1 {} {0.657354412617 0.679936084033 0.261737612793} H8 15 1
1 {} {0.608413982177 0.710304619428 0.497679034959} H10 16 1
8 {} {0.325478837971 0.603801345736 0.609201333002} O 17 1
1 {} {0.26459209223 0.673065580717 0.573228361552} 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