iterations/neb0_image03_iter121.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.466018082715 0.240557456294 0.486187926184} O1 1 1
14 {} {0.328716915513 0.235594360733 0.575609426571} Si1 2 1
14 {} {0.587150254316 0.338696413548 0.433961090761} Si2 3 1
8 {} {0.526505233468 0.482363765485 0.384488020302} O2 4 1
8 {} {0.321435920741 0.36161263438 0.680571137822} O3 5 1
14 {} {0.269655762116 0.512873486046 0.715036378987} Si3 6 1
14 {} {0.539145799959 0.647117756257 0.379595306281} Si4 7 1
1 {} {0.330754356566 0.109755379016 0.655130192194} H1 8 1
1 {} {0.210599412541 0.239515288402 0.484596495485} H2 9 1
1 {} {0.65005608374 0.270289348355 0.318158830402} H3 10 1
1 {} {0.683187181905 0.361127167462 0.545875244966} H4 11 1
1 {} {0.121061154956 0.515268787797 0.723062191632} H5 12 1
1 {} {0.331741552057 0.553698996333 0.843888473341} H6 13 1
1 {} {0.40578336793 0.71057186107 0.352383660078} H7 14 1
1 {} {0.630858393498 0.682069633222 0.266557036286} H8 15 1
1 {} {0.595030571773 0.700901203914 0.507196876948} H10 16 1
8 {} {0.321286944286 0.609117809914 0.590454221233} O 17 1
1 {} {0.29109914885 0.701386648556 0.588305430838} 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