iterations/neb0_image04_iter83.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.467366454883 0.231994483275 0.486621957424} O1 1 1
14 {} {0.330258952929 0.2301128152 0.576989395541} Si1 2 1
14 {} {0.584171908244 0.337883852971 0.438461401121} Si2 3 1
8 {} {0.517480944389 0.483503045366 0.404168791182} O2 4 1
8 {} {0.323286629218 0.359709374207 0.678531089726} O3 5 1
14 {} {0.279260197053 0.515458379889 0.700740753029} Si3 6 1
14 {} {0.525075710196 0.648592788097 0.402559218927} Si4 7 1
1 {} {0.329013981299 0.108069288235 0.661979329215} H1 8 1
1 {} {0.213845390824 0.234198034703 0.484479089726} H2 9 1
1 {} {0.649477313714 0.281227114863 0.316789783735} H3 10 1
1 {} {0.681683450118 0.350478706835 0.550996679078} H4 11 1
1 {} {0.131833252372 0.530335799904 0.697220202249} H5 12 1
1 {} {0.33875628848 0.561101529528 0.827885230875} H6 13 1
1 {} {0.398612876182 0.730970689495 0.39241394606} H7 14 1
1 {} {0.590587101926 0.68177286662 0.274166192347} H8 15 1
1 {} {0.605455917059 0.696572182898 0.518497760491} H10 16 1
8 {} {0.343091520564 0.605102675998 0.577048720124} O 17 1
1 {} {0.300828232421 0.685434324008 0.541508442328} 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