./iterations/neb0_image06_iter22.sci output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image06

@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 {} {0.308123002214 0.768109036242 0.533043120612} Si1 1 1
7 {} {0.401824042686 0.610730626602 0.524965394163} N 2 1
14 {} {0.340319379189 0.355634450958 0.521792448387} Si2 3 1
9 {} {0.316640879767 0.852103536639 0.397931429351} F1 4 1
9 {} {0.384434493203 0.845276702066 0.647585008955} F2 5 1
9 {} {0.162189355774 0.735742866352 0.576336766478} F3 6 1
9 {} {0.224295502112 0.440099654595 0.596078662574} F4 7 1
9 {} {0.341261323129 0.242896486541 0.629043486266} F5 8 1
9 {} {0.52550739163 0.653525279077 0.486558998899} F7 9 1
9 {} {0.253020231029 0.304319714318 0.396536843892} F8 10 1
9 {} {0.431944143222 0.446647278646 0.414711542851} F9 11 1
9 {} {0.53484398785 0.317666158616 0.522687036161} 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