iterations/neb0_image01_iter136.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 {} {0.466775839804 0.24721201282 0.475230856487} O1 1 1
14 {} {0.327625449022 0.250214844362 0.562661326105} Si1 2 1
14 {} {0.59850173766 0.333494234365 0.428734657094} Si2 3 1
8 {} {0.554442100588 0.476016687818 0.360509494055} O2 4 1
8 {} {0.328869775639 0.378905599909 0.664283739044} O3 5 1
14 {} {0.259945015305 0.514428796366 0.727793019125} Si3 6 1
14 {} {0.533997019721 0.638971243626 0.368795905099} Si4 7 1
1 {} {0.32236648282 0.125439814966 0.643520548276} H1 8 1
1 {} {0.212060780318 0.259904805869 0.469069229119} H2 9 1
1 {} {0.669509717853 0.253253034151 0.32571921729} H3 10 1
1 {} {0.683289365254 0.361519606241 0.548106511411} H4 11 1
1 {} {0.114416960694 0.49180965192 0.749240861061} H5 12 1
1 {} {0.33417489967 0.541522548944 0.853961880064} H6 13 1
1 {} {0.393191570792 0.672703469817 0.333579106939} H7 14 1
1 {} {0.628096179493 0.705612264246 0.274486376118} H8 15 1
1 {} {0.562487680267 0.688517645193 0.507795492242} H10 16 1
8 {} {0.267647783561 0.643537524781 0.625433898703} O 17 1
1 {} {0.352687698812 0.689454158653 0.612135843801} 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