./iterations/neb0_image07_iter77.sci output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image07

@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
14 {} {0.308494469426 0.763700884811 0.535016062409} Si1 1 1
7 {} {0.423703328798 0.612351549867 0.539555285643} N 2 1
14 {} {0.345652842196 0.334244961533 0.51971766982} Si2 3 1
9 {} {0.317850043353 0.833562286885 0.395047294298} F1 4 1
9 {} {0.37421143266 0.849044511858 0.651041779617} F2 5 1
9 {} {0.158065321051 0.731916988617 0.572802798337} F3 6 1
9 {} {0.242917683733 0.446777377107 0.579330753509} F4 7 1
9 {} {0.342514944989 0.234392203835 0.644359905125} F5 8 1
9 {} {0.540348511283 0.670288463535 0.492455826188} F7 9 1
9 {} {0.259127834665 0.274610816564 0.399418529672} F8 10 1
9 {} {0.40202436471 0.507699603559 0.418969279492} F9 11 1
9 {} {0.509492969252 0.314162127338 0.499555581559} F10 12 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
3 0 0 0
4 0 0 0
5 0 0 0
6 2 0 0
8 1 0 0
7 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 3 {0 0 0} 0
2 0 4 {0 0 0} 0
3 5 0 {0 0 0} 0
4 6 2 {0 0 0} 0
5 8 1 {0 0 0} 0
6 7 2 {0 0 0} 0
7 9 2 {0 0 0} 0
@end
@Columns Subset
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	Criteria	string	{{}}
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	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end