iterations/neb0_image02_iter155.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.464291696656 0.249608793407 0.488488187305} O1 1 1
14 {} {0.328717767621 0.239799756317 0.580105733547} Si1 2 1
14 {} {0.586685905428 0.341753948534 0.430300945534} Si2 3 1
8 {} {0.529210707633 0.483554451829 0.371046173932} O2 4 1
8 {} {0.320209272686 0.363459641672 0.687350419915} O3 5 1
14 {} {0.253082852108 0.50944202999 0.723968195082} Si3 6 1
14 {} {0.548655360458 0.646824298475 0.364696687407} Si4 7 1
1 {} {0.335447210959 0.112172439984 0.656043212992} H1 8 1
1 {} {0.211191397769 0.243266963767 0.489173040167} H2 9 1
1 {} {0.650316260183 0.266771685648 0.319665399339} H3 10 1
1 {} {0.684242535174 0.371127677666 0.538616510687} H4 11 1
1 {} {0.106715146379 0.49182613448 0.741314606483} H5 12 1
1 {} {0.321270819865 0.557526895068 0.847596404413} H6 13 1
1 {} {0.417948894071 0.707557041364 0.325656823896} H7 14 1
1 {} {0.65443713159 0.683444181885 0.265900122534} H8 15 1
1 {} {0.588111543659 0.701593945718 0.498653465967} H10 16 1
8 {} {0.268975635901 0.619534898063 0.600614611709} O 17 1
1 {} {0.340575951899 0.683253150234 0.601867592554} 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