iterations/neb0_image04_iter69.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.467758336544 0.229224151389 0.483571208216} O1 1 1
14 {} {0.330643249274 0.232115197568 0.573955025769} Si1 2 1
14 {} {0.586606048979 0.333699212442 0.438171872041} Si2 3 1
8 {} {0.520482222081 0.479749189465 0.40263596624} O2 4 1
8 {} {0.326546515415 0.363736955744 0.673411157373} O3 5 1
14 {} {0.278544583372 0.517429286789 0.700983414913} Si3 6 1
14 {} {0.522633197391 0.64553118117 0.404964959708} Si4 7 1
1 {} {0.330139350463 0.11461072039 0.664792836895} H1 8 1
1 {} {0.213116748609 0.234080147783 0.482179684881} H2 9 1
1 {} {0.651923122876 0.276664700497 0.317569787788} H3 10 1
1 {} {0.68289148979 0.350107956962 0.550260547811} H4 11 1
1 {} {0.129774815042 0.528219740308 0.70138801211} H5 12 1
1 {} {0.338165071174 0.562592929692 0.829537565656} H6 13 1
1 {} {0.396092526986 0.727260044512 0.393044495839} H7 14 1
1 {} {0.584866139463 0.683252536511 0.2758597164} H8 15 1
1 {} {0.603986431026 0.693824834739 0.519508211311} H10 16 1
8 {} {0.340421300084 0.607767728391 0.57686695558} O 17 1
1 {} {0.305494977691 0.692651449043 0.542356573296} 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