iterations/neb0_image01_iter94.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 {} {0.467473948529 0.242333425099 0.473368329835} O1 1 1
14 {} {0.328116822569 0.249396151627 0.560100514761} Si1 2 1
14 {} {0.598269574996 0.331938309936 0.430190527027} Si2 3 1
8 {} {0.55201370326 0.475494018262 0.366309789225} O2 4 1
8 {} {0.331651362444 0.379999890748 0.65954247118} O3 5 1
14 {} {0.262803965137 0.515032892658 0.723602977573} Si3 6 1
14 {} {0.531269739088 0.638490481539 0.372815077317} Si4 7 1
1 {} {0.319968199957 0.126024194417 0.642816148076} H1 8 1
1 {} {0.213425998588 0.259500904947 0.465531857093} H2 9 1
1 {} {0.671204819049 0.256129037313 0.325546162592} H3 10 1
1 {} {0.682836105705 0.356315496998 0.550391542354} H4 11 1
1 {} {0.118298092357 0.489295470242 0.747598329448} H5 12 1
1 {} {0.338927716561 0.546533282466 0.847513147189} H6 13 1
1 {} {0.389059914315 0.671276010005 0.343155915654} H7 14 1
1 {} {0.620812879498 0.703693865832 0.27321741769} H8 15 1
1 {} {0.564898891279 0.689833446201 0.509670147783} H10 16 1
8 {} {0.268484014686 0.643982340208 0.620887353714} O 17 1
1 {} {0.350570392121 0.697248724648 0.618800285609} 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