./iterations/neb0_image01_iter57.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#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
78 {} {0.663559858607 0.664900733567 -0.000105019341917} Pt1 1.0 1 1
78 {} {0.413824336229 0.914654544439 -0.000247405969703} Pt2 1.0 2 1
78 {} {0.413833952772 0.664995901469 -0.000103599583038} Pt3 1.0 3 1
78 {} {0.163672503739 0.914968533796 -0.000384169481712} Pt4 1.0 4 1
78 {} {0.913839754175 0.414720444646 0.000230709178332} Pt5 1.0 5 1
78 {} {0.913685938752 0.164975709354 -0.000117716729686} Pt6 1.0 6 1
78 {} {0.663920238619 0.41469698017 -0.000251104847024} Pt7 1.0 7 1
78 {} {0.16375823652 0.165042928106 0.000309424400128} Pt8 1.0 8 1
78 {} {0.913470951789 0.915033920974 -0.000372045037011} Pt9 1.0 9 1
78 {} {0.913542505109 0.664776313372 -2.14326065968e-05} Pt10 1.0 10 1
78 {} {0.663732665266 0.914746980485 -0.000273215641589} Pt11 1.0 11 1
78 {} {0.163605544717 0.664947249612 -0.000158166771355} Pt12 1.0 12 1
78 {} {0.663987967101 0.164595756572 -0.000170647682466} Pt13 1.0 13 1
78 {} {0.413824816681 0.414617034238 -0.000200090601054} Pt14 1.0 14 1
78 {} {0.413677950377 0.164628898166 0.000158682329517} Pt15 1.0 15 1
78 {} {0.16362195157 0.414624052868 0.00021121371215} Pt16 1.0 16 1
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78 {} {0.497456689049 0.747841233848 0.0791095331992} Pt19 1.0 19 1
78 {} {-0.00218241477624 0.497612684691 0.079587077512} Pt20 1.0 20 1
78 {} {0.497236805153 -0.00221768569562 0.0789765444829} Pt21 1.0 21 1
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78 {} {0.247550167625 -0.00187361865496 0.0788619103172} Pt23 1.0 23 1
78 {} {-0.00176516981609 0.248615426189 0.0795741680732} Pt24 1.0 24 1
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78 {} {0.247291843253 0.748143977251 0.0786523812798} Pt26 1.0 26 1
78 {} {0.247287855588 0.497765118974 0.078964792062} Pt27 1.0 27 1
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1 {} {0.518350678554 0.367351135848 0.317142303409} H1 1.0 65 1
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1 {} {0.092749779718 0.56838009316 0.318513675848} H4 1.0 68 1
8 {} {0.421774315466 0.443123136451 0.320784314164} O1 1.0 69 1
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8 {} {0.567658595167 0.445635317801 0.4036729118} O3 1.0 71 1
8 {} {0.308986076965 0.573669271021 0.412024904608} O4 1.0 72 1
16 {} {0.440022370655 0.44406966171 0.413680413721} 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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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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