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

Status: finished

#MD System 2.0

@Title Untitled

@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 {} {0.296038659757 0.754724143026 0.546351670552} Si1 1 1
7 {} {0.34368404298 0.590005479807 0.528853318555} N 2 1
14 {} {0.279294124975 0.430817722269 0.543496217352} Si2 3 1
9 {} {0.311737630479 0.833714940523 0.40982505433} F1 4 1
9 {} {0.384089683419 0.829724939396 0.654707829638} F2 5 1
9 {} {0.144191154731 0.751576072244 0.591664371702} F3 6 1
9 {} {0.135034057133 0.449094139331 0.606611676592} F4 7 1
9 {} {0.370035745679 0.340446263361 0.636686298937} F5 8 1
9 {} {0.479964218875 0.584546394035 0.480845157741} F7 9 1
9 {} {0.267656248893 0.358120479354 0.402953459257} F8 10 1
9 {} {0.547768574699 0.309708319425 0.385181461115} F9 11 1
9 {} {0.66490958838 0.340272897229 0.46009422423} 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
7 2 0 0
8 1 0 0
9 2 0 0
11 10 0 0
2 1 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 0 5 {0 0 0} 0
4 2 6 {0 0 0} 0
5 2 7 {0 0 0} 0
6 1 8 {0 0 0} 0
7 2 9 {0 0 0} 0
8 10 11 {0 0 0} 0
9 1 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