iterations/neb2_max2_image05_iter11.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb2_max2_image05

@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 {} {0.411054155747 0.913036838107 0.000560653092921} Pt2 1.0 2 1
78 {} {0.410994955131 0.66307485407 0.000603035077265} Pt3 1.0 3 1
78 {} {0.160846616324 0.913053524949 0.000889189237342} Pt4 1.0 4 1
78 {} {0.910843773569 0.412891124536 0.00068861304642} Pt5 1.0 5 1
78 {} {0.911138398549 0.162726886258 0.00104508656465} Pt6 1.0 6 1
78 {} {0.661059784693 0.41287718356 0.000717762795976} Pt7 1.0 7 1
78 {} {0.161007854976 0.16300187114 0.00065853232958} Pt8 1.0 8 1
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78 {} {0.910666851975 0.663140833318 0.000562739038722} Pt10 1.0 10 1
78 {} {0.660829690966 0.91297435086 0.000814574000389} Pt11 1.0 11 1
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78 {} {0.661041905182 0.162760275817 0.000892774240338} Pt13 1.0 13 1
78 {} {0.411149608685 0.412827335863 0.000652151610858} Pt14 1.0 14 1
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16 {} {0.461574086228 0.483861904049 0.385336953259} 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} {11.0868988485 11.0868988485 29.0524123031 90 90 60.0000023031} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868988485 0 0} {5.5434490383 9.60153627482 0} {0 0 29.0524123031}} {{0.0901965476248 0 0} {-0.052074996217 0.104149999685 0} {0 0 0.0344205496455}}
@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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