./iterations/neb0_image09_iter45.sci output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image09

@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 {} {0.322965423379 0.770398106688 0.526295439953} Si1 1 1
7 {} {0.43319879415 0.626040255516 0.517769241139} N 2 1
14 {} {0.327790480085 0.305009466538 0.544590435286} Si2 3 1
9 {} {0.318466618854 0.854030902542 0.392399325059} F1 4 1
9 {} {0.388177585801 0.85127053471 0.644995249402} F2 5 1
9 {} {0.1769159253 0.720832362314 0.561875934645} F3 6 1
9 {} {0.251900575738 0.424262026942 0.615207027547} F4 7 1
9 {} {0.297399680862 0.172018121636 0.624065372153} F5 8 1
9 {} {0.555259472624 0.684448916962 0.472698899106} F7 9 1
9 {} {0.275652028971 0.287759139927 0.396482752023} F8 10 1
9 {} {0.390101558563 0.548781722379 0.403499954439} F9 11 1
9 {} {0.486575591793 0.327900223914 0.547391100897} 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
10 1 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
11 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 1 10 {0 0 0} 0
2 3 0 {0 0 0} 0
3 4 0 {0 0 0} 0
4 5 0 {0 0 0} 0
5 6 2 {0 0 0} 0
6 8 1 {0 0 0} 0
7 7 2 {0 0 0} 0
8 9 2 {0 0 0} 0
9 11 2 {0 0 0} 0
@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
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	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