./iterations/neb0_image02_iter58.sci output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.302450864979 0.744278166861 0.542645743557} Si1 1 1
7 {} {0.363097227131 0.583412031022 0.528145419588} N 2 1
14 {} {0.295371602465 0.423734518113 0.534258801227} Si2 3 1
9 {} {0.318616919613 0.819591918205 0.40389440579} F1 4 1
9 {} {0.385575828129 0.822892857167 0.652378573401} F2 5 1
9 {} {0.149613487676 0.739581409584 0.583783303312} F3 6 1
9 {} {0.159907571361 0.456131700742 0.60958439971} F4 7 1
9 {} {0.377543080005 0.320072978752 0.620280365105} F5 8 1
9 {} {0.500442077465 0.60596580785 0.490232806591} F7 9 1
9 {} {0.253282973785 0.356913459646 0.39597253023} F8 10 1
9 {} {0.507026503197 0.369388441152 0.39839196104} F9 11 1
9 {} {0.611475611286 0.330788512537 0.487702420562} 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
11 10 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 11 10 {0 0 0} 0
2 0 3 {0 0 0} 0
3 0 4 {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
@end
@Columns Subset
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	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