iterations/neb0_image09_iter161.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 {} {0.471957556983 0.217202316482 0.493998161872} O1 1 1
14 {} {0.333819154479 0.215589618985 0.583067851799} Si1 2 1
14 {} {0.605377717394 0.298688454817 0.444612895701} Si2 3 1
8 {} {0.566871294982 0.452624061358 0.400310182563} O2 4 1
8 {} {0.323821136309 0.349586020145 0.678036822254} O3 5 1
14 {} {0.298946372243 0.51234549581 0.672949162062} Si3 6 1
14 {} {0.509351866362 0.597839916272 0.451929770663} Si4 7 1
1 {} {0.336078309005 0.0967123406872 0.671978395666} H1 8 1
1 {} {0.218473366547 0.213047172632 0.488959341499} H2 9 1
1 {} {0.659511589375 0.229171494581 0.325226016116} H3 10 1
1 {} {0.70425699664 0.302744526726 0.556277168568} H4 11 1
1 {} {0.153732221709 0.540531865139 0.658084114566} H5 12 1
1 {} {0.355062301316 0.568971127505 0.798507203781} H6 13 1
1 {} {0.320043299301 0.901002652816 0.42304936008} H7 14 1
1 {} {0.473335609087 0.677746056758 0.331693640334} H8 15 1
1 {} {0.61441333531 0.664913549018 0.534156262592} H10 16 1
8 {} {0.374181715442 0.578979011395 0.542024813589} O 17 1
1 {} {0.290852270864 0.854822235778 0.476196592984} 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