iterations/neb0_image01_iter6.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 {} {0.467330579572 0.244790643272 0.471479762991} O1 1 1
14 {} {0.327447070212 0.251263111369 0.555945367272} Si1 2 1
14 {} {0.602811229908 0.328504589219 0.432066052574} Si2 3 1
8 {} {0.563744536992 0.474247139474 0.365107455128} O2 4 1
8 {} {0.33145150709 0.378348910845 0.657340115443} O3 5 1
14 {} {0.266392153715 0.51256481604 0.7300819788} Si3 6 1
14 {} {0.5235892739 0.63633594782 0.369881186789} Si4 7 1
1 {} {0.316234450141 0.127556731715 0.63733995089} H1 8 1
1 {} {0.213786026427 0.265578362323 0.460821845081} H2 9 1
1 {} {0.67565410849 0.248966287244 0.330103289545} H3 10 1
1 {} {0.684673532484 0.350777976686 0.554585765581} H4 11 1
1 {} {0.120670233419 0.486936694153 0.749047456412} H5 12 1
1 {} {0.34140595991 0.530226297642 0.855996788864} H6 13 1
1 {} {0.388217332893 0.68558147707 0.333420470298} H7 14 1
1 {} {0.613063957185 0.704373486672 0.272514206373} H8 15 1
1 {} {0.559191914044 0.690153915567 0.506150279932} H10 16 1
8 {} {0.273981192998 0.644863573734 0.633305079823} O 17 1
1 {} {0.340441079866 0.711447998604 0.615870946445} 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