iterations/neb0_image05_iter142.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.472077794812 0.230554616579 0.483817504967} O1 1 1
14 {} {0.331935083228 0.224902069842 0.567887299742} Si1 2 1
14 {} {0.595540794217 0.3344246319 0.453753385632} Si2 3 1
8 {} {0.53575205729 0.487949647426 0.456677024318} O2 4 1
8 {} {0.311896137597 0.361986963273 0.657471351258} O3 5 1
14 {} {0.271525585144 0.518722706781 0.673988067973} Si3 6 1
14 {} {0.52774605623 0.65311468836 0.432221298889} Si4 7 1
1 {} {0.332131543209 0.109222687334 0.662116455884} H1 8 1
1 {} {0.220025424875 0.21286144423 0.47022956462} H2 9 1
1 {} {0.650552912189 0.294818599714 0.321164532086} H3 10 1
1 {} {0.699904086988 0.323983059724 0.559090488458} H4 11 1
1 {} {0.127828163916 0.530970095514 0.718087795026} H5 12 1
1 {} {0.369841731911 0.585913495198 0.766925953378} H6 13 1
1 {} {0.435376468034 0.768384413249 0.478062467979} H7 14 1
1 {} {0.517718146335 0.663355865333 0.283878639451} H8 15 1
1 {} {0.649740031934 0.702523866123 0.506162943663} H10 16 1
8 {} {0.282935777665 0.585831609926 0.520745517} O 17 1
1 {} {0.277558241173 0.682997450491 0.518777768669} 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