iterations/neb0_image01_iter55.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.467698104093 0.240410162291 0.47235293151} O1 1 1
14 {} {0.328358985124 0.248977643186 0.55909008187} Si1 2 1
14 {} {0.59834909437 0.331367690171 0.430963659419} Si2 3 1
8 {} {0.551532909113 0.475249757361 0.36839983943} O2 4 1
8 {} {0.33362566283 0.379759505968 0.658249143013} O3 5 1
14 {} {0.265053924512 0.514844185078 0.722735351853} Si3 6 1
14 {} {0.529908576464 0.638035953526 0.37431061952} Si4 7 1
1 {} {0.31929176679 0.125238759886 0.641387373181} H1 8 1
1 {} {0.213298243727 0.260205978797 0.464961018419} H2 9 1
1 {} {0.671182356573 0.256440170699 0.325649715058} H3 10 1
1 {} {0.682886509822 0.355311251126 0.551425309871} H4 11 1
1 {} {0.120181377716 0.49133065761 0.745815751406} H5 12 1
1 {} {0.341284229319 0.544082863113 0.847208715101} H6 13 1
1 {} {0.387529784317 0.670460369358 0.345736217485} H7 14 1
1 {} {0.618165629479 0.703011864901 0.273489432288} H8 15 1
1 {} {0.565352501082 0.690461582652 0.510233443483} H10 16 1
8 {} {0.269961582627 0.643975603818 0.619602571348} O 17 1
1 {} {0.346424910186 0.703353954944 0.619446811938} 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
16 5 0 0
4 1 0 0
3 2 0 0
17 16 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 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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