iterations/neb0_image09_iter88.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image09

@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 {} {0.472284133297 0.213435523053 0.494923360218} O1 1 1
14 {} {0.335810249753 0.216322018148 0.586284099725} Si1 2 1
14 {} {0.603127618425 0.299483611495 0.444950105047} Si2 3 1
8 {} {0.560380730487 0.4520115971 0.4011069803} O2 4 1
8 {} {0.328267612849 0.354500013783 0.676068937977} O3 5 1
14 {} {0.296805283557 0.515898762663 0.669444267246} Si3 6 1
14 {} {0.507017517785 0.599333946085 0.450853227022} Si4 7 1
1 {} {0.339679087855 0.101852073926 0.680828229027} H1 8 1
1 {} {0.218239835337 0.209466966819 0.494885133513} H2 9 1
1 {} {0.659128420119 0.232570399619 0.324998547429} H3 10 1
1 {} {0.701839581142 0.305631740296 0.556623846993} H4 11 1
1 {} {0.150301725031 0.538067727917 0.656122462045} H5 12 1
1 {} {0.351365641482 0.57577198573 0.794197469233} H6 13 1
1 {} {0.323380970054 0.879100439096 0.413974448112} H7 14 1
1 {} {0.475880095534 0.67894013056 0.329737992737} H8 15 1
1 {} {0.611684672449 0.663620762244 0.535405964215} H10 16 1
8 {} {0.368353462322 0.584463658411 0.53874212643} O 17 1
1 {} {0.306539531423 0.852046590191 0.481910771845} 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
14 6 0 0
16 5 0 0
15 6 0 0
16 6 0 0
4 1 0 0
3 2 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 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 16 6 {0 0 0} 0
7 4 1 {0 0 0} 0
8 3 2 {0 0 0} 0
9 5 11 {0 0 0} 0
10 7 1 {0 0 0} 0
11 8 1 {0 0 0} 0
12 6 3 {0 0 0} 0
13 5 4 {0 0 0} 0
14 10 2 {0 0 0} 0
15 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