iterations/neb0_image01_iter100.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 {} {0.46737212236 0.242548199864 0.47333323971} O1 1 1
14 {} {0.328046989994 0.249453233359 0.56024285137} Si1 2 1
14 {} {0.598262546039 0.332019285646 0.430228240556} Si2 3 1
8 {} {0.552276681051 0.475594685039 0.365817360423} O2 4 1
8 {} {0.331624331986 0.37998852208 0.659813217145} O3 5 1
14 {} {0.262636897294 0.514860450767 0.724047871184} Si3 6 1
14 {} {0.5314232285 0.638508200356 0.372496303827} Si4 7 1
1 {} {0.320087767573 0.126009804567 0.642834625189} H1 8 1
1 {} {0.213391580692 0.259459470627 0.465597354731} H2 9 1
1 {} {0.67104830755 0.25582896639 0.3256760347} H3 10 1
1 {} {0.683149905151 0.356560420778 0.550390885301} H4 11 1
1 {} {0.118043572824 0.489619561165 0.747733073405} H5 12 1
1 {} {0.338637339105 0.546101170351 0.848286233675} H6 13 1
1 {} {0.389287194682 0.671642019886 0.342457554516} H7 14 1
1 {} {0.62120323363 0.703904700434 0.273163360151} H8 15 1
1 {} {0.564642912798 0.689652688889 0.509566840598} H10 16 1
8 {} {0.268947953803 0.644571672424 0.621066299404} O 17 1
1 {} {0.350003572963 0.696194895268 0.618306650864} 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