iterations/neb2_max2_image04_iter10.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb2_max2_image04

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Occupancy	double	1.0
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
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78 {} {0.410991929025 0.663080063623 0.000593307346882} Pt3 1.0 3 1
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78 {} {0.911144513195 0.162720642837 0.0010455272173} Pt6 1.0 6 1
78 {} {0.661062895362 0.41287209668 0.000708829970672} Pt7 1.0 7 1
78 {} {0.161001189066 0.163023914664 0.000673520905213} Pt8 1.0 8 1
78 {} {0.910935725554 0.912997653525 0.00107515545201} Pt9 1.0 9 1
78 {} {0.910664278561 0.663140173058 0.000556756088258} Pt10 1.0 10 1
78 {} {0.660837620178 0.912964938306 0.00080857910004} Pt11 1.0 11 1
78 {} {0.160896741276 0.663048857534 0.00051703670398} Pt12 1.0 12 1
78 {} {0.661047162822 0.162749164306 0.00088944900878} Pt13 1.0 13 1
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16 {} {0.463906411609 0.48014799623 0.387520259812} S 1.0 73 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} {11.0868988788 11.0868988788 29.0524122425 90 90 60.0000022425} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868988788 0 0} {5.54344906361 9.60153629519 0} {0 0 29.0524122425}} {{0.0901965473783 0 0} {-0.052074996202 0.104149999464 0} {0 0 0.0344205497173}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@end
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