iterations/neb0_image08_iter193.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image08

@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 {} {0.471146280025 0.227699508678 0.493203741069} O1 1 1
14 {} {0.330058782929 0.220047492196 0.576492600055} Si1 2 1
14 {} {0.612189564288 0.299029161009 0.4499026515} Si2 3 1
8 {} {0.589502955294 0.457532519782 0.413450637359} O2 4 1
8 {} {0.313811173323 0.348361865521 0.678493828135} O3 5 1
14 {} {0.300485504787 0.512352450989 0.671660155071} Si3 6 1
14 {} {0.512498871689 0.597715263415 0.449846193827} Si4 7 1
1 {} {0.331160121085 0.0971192612283 0.659874752726} H1 8 1
1 {} {0.218362898971 0.220954212443 0.478151964241} H2 9 1
1 {} {0.663545902 0.231063453861 0.328443803376} H3 10 1
1 {} {0.708118706389 0.290622702582 0.563385016258} H4 11 1
1 {} {0.156838615273 0.550168259877 0.661834220066} H5 12 1
1 {} {0.363559961847 0.568069426219 0.7944502601} H6 13 1
1 {} {0.31448771141 0.898917870265 0.469613889634} H7 14 1
1 {} {0.471223084166 0.660845048303 0.321899733632} H8 15 1
1 {} {0.60428920073 0.685026461266 0.528001204111} H10 16 1
8 {} {0.377038247925 0.568330842258 0.537986391621} O 17 1
1 {} {0.271768677025 0.838662067147 0.4543667372} 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 2
15 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 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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