iterations/neb0_image02_iter45.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 {} {0.46750224482 0.236796315079 0.475335150969} O1 1 1
14 {} {0.32928061734 0.245073099026 0.562769525314} Si1 2 1
14 {} {0.595339669261 0.330826165144 0.432244316852} Si2 3 1
8 {} {0.543797120692 0.4748157077 0.374298438657} O2 4 1
8 {} {0.334511978075 0.376994132783 0.659842611356} O3 5 1
14 {} {0.268122256187 0.51731499172 0.715094976279} Si3 6 1
14 {} {0.53003801256 0.63889819124 0.379925347896} Si4 7 1
1 {} {0.322710294817 0.123262922402 0.6469960089} H1 8 1
1 {} {0.213881588429 0.252797119674 0.469495754887} H2 9 1
1 {} {0.667330058129 0.258340866586 0.324604333543} H3 10 1
1 {} {0.68402991475 0.352508024927 0.550468865304} H4 11 1
1 {} {0.1222158028 0.499022495464 0.737264816489} H5 12 1
1 {} {0.340875800512 0.551136120274 0.840805731281} H6 13 1
1 {} {0.386443111367 0.67678488958 0.358457497344} H7 14 1
1 {} {0.612966887964 0.699980641554 0.272353332844} H8 15 1
1 {} {0.572358933913 0.689589688296 0.514021133833} H10 16 1
8 {} {0.280954966726 0.634502227978 0.602151916603} O 17 1
1 {} {0.337726891227 0.713874354214 0.614928228392} 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