iterations/neb0_image05_iter18.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.469556598104 0.226495207289 0.482678355216} O1 1 1
14 {} {0.331515262421 0.233091445102 0.574002944233} Si1 2 1
14 {} {0.601568828963 0.314518955512 0.438523919401} Si2 3 1
8 {} {0.551540303795 0.467502660911 0.387540456039} O2 4 1
8 {} {0.332024581464 0.36787070296 0.666780214626} O3 5 1
14 {} {0.281753073205 0.52643584683 0.691940119194} Si3 6 1
14 {} {0.509380361204 0.629969515971 0.414677772179} Si4 7 1
1 {} {0.330688756263 0.112224149545 0.66332290272} H1 8 1
1 {} {0.214584484595 0.233350146055 0.478698297408} H2 9 1
1 {} {0.666882005654 0.238086524899 0.326845606866} H3 10 1
1 {} {0.695369041178 0.327921696557 0.555314290826} H4 11 1
1 {} {0.128789836974 0.511994487831 0.706939111682} H5 12 1
1 {} {0.342259676331 0.553660283067 0.830624275544} H6 13 1
1 {} {0.356109945399 0.784958638527 0.402613578264} H7 14 1
1 {} {0.54871927514 0.688434896685 0.28510783726} H8 15 1
1 {} {0.589198055969 0.678635652186 0.531476131636} H10 16 1
8 {} {0.332997419674 0.63829315881 0.569533997222} O 17 1
1 {} {0.327148637072 0.739073987394 0.52443818466} 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