./iterations/neb0_image01_iter58.sci output for 564: 4940072_SO2_t_3991047

Status: running

#MD System 2.0

@Title neb0_image01

@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 {} {0.413784569658 0.914619158134 -0.000239899884155} Pt2 1.0 2 1
78 {} {0.413786602875 0.664957915481 -0.000113302643783} Pt3 1.0 3 1
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78 {} {0.913648273339 0.164945881193 -0.000114544751306} Pt6 1.0 6 1
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78 {} {0.91341665416 0.914997403789 -0.000380091535711} Pt9 1.0 9 1
78 {} {0.913498073456 0.664744036741 -1.52869310746e-05} Pt10 1.0 10 1
78 {} {0.663684826408 0.914710492949 -0.00026988936991} Pt11 1.0 11 1
78 {} {0.163545415586 0.664908873976 -0.000170760435605} Pt12 1.0 12 1
78 {} {0.663936090444 0.164552422421 -0.000168705300719} Pt13 1.0 13 1
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78 {} {0.163577951064 0.414585649886 0.000240351214753} Pt16 1.0 16 1
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78 {} {-0.00223260356648 0.497605552318 0.0796062819005} Pt20 1.0 20 1
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78 {} {0.24723314384 0.74812745181 0.0786361247041} Pt26 1.0 26 1
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1 {} {0.519702004281 0.3673642062 0.316675992582} H1 1.0 65 1
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16 {} {0.44046521306 0.444024423722 0.413802594702} 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} {11.0868996364 11.0868996364 29.0524107273 90 90 60.0000007273} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868996364 0 0} {5.54344969631 9.60153680466 0} {0 0 29.0524107273}} {{0.0901965412149 0 0} {-0.0520749958239 0.104149993938 0} {0 0 0.0344205515125}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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	CellOffset2	int	{{0 0 0}}
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@end
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