iterations/neb0_image03_iter114.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.466412835706 0.23914016314 0.485865522464} O1 1 1
14 {} {0.328581855086 0.235814569633 0.575530142235} Si1 2 1
14 {} {0.586760366305 0.338846423283 0.43419541273} Si2 3 1
8 {} {0.526181245394 0.482096514284 0.384856903877} O2 4 1
8 {} {0.322814815207 0.362717547563 0.679002954948} O3 5 1
14 {} {0.269659016559 0.513303265973 0.714569306206} Si3 6 1
14 {} {0.53791419969 0.646986534237 0.379815653393} Si4 7 1
1 {} {0.330484265852 0.110179992366 0.655649602024} H1 8 1
1 {} {0.211071909081 0.239257888845 0.483710498863} H2 9 1
1 {} {0.650595353329 0.270794921028 0.318503162382} H3 10 1
1 {} {0.683528524353 0.35942428783 0.546420029866} H4 11 1
1 {} {0.12132504974 0.515252461376 0.723040923455} H5 12 1
1 {} {0.33243348744 0.554737786326 0.842548658614} H6 13 1
1 {} {0.405820178188 0.709009952009 0.35424512523} H7 14 1
1 {} {0.628950798073 0.682503576499 0.266834078285} H8 15 1
1 {} {0.593766806953 0.699730332037 0.507526230066} H10 16 1
8 {} {0.320418297598 0.609912438434 0.589700240551} O 17 1
1 {} {0.293367126414 0.702809328454 0.58904351132} 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