./iterations/neb0_image01_iter5.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 {} {0.414569796799 0.91524830218 0.000565650527994} Pt2 1.0 2 1
78 {} {0.414574547185 0.665255531781 0.000570453903056} Pt3 1.0 3 1
78 {} {0.164569325048 0.915263679694 0.000556766945822} Pt4 1.0 4 1
78 {} {0.914566531028 0.415241933826 0.000568103141436} Pt5 1.0 5 1
78 {} {0.914562795283 0.165247262 0.00055680071704} Pt6 1.0 6 1
78 {} {0.664572102518 0.415250744206 0.000559272587365} Pt7 1.0 7 1
78 {} {0.16456136322 0.165248615352 0.000567150605523} Pt8 1.0 8 1
78 {} {0.914557900029 0.915274274238 0.000563933319688} Pt9 1.0 9 1
78 {} {0.914558355326 0.665268833265 0.00056877013334} Pt10 1.0 10 1
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78 {} {0.664590384977 0.165239543878 0.000560635325408} Pt13 1.0 13 1
78 {} {0.414583271882 0.41524973485 0.000570029334795} Pt14 1.0 14 1
78 {} {0.414582176946 0.165244272495 0.000569671123461} Pt15 1.0 15 1
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78 {} {-0.00203085883378 0.498554863546 0.0786483147548} Pt20 1.0 20 1
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78 {} {0.247922461931 -0.00142064530731 0.0786074621401} Pt23 1.0 23 1
78 {} {-0.00204389128556 0.248628937475 0.0786410700235} Pt24 1.0 24 1
78 {} {0.49788615777 0.498599635452 0.0786127687085} Pt25 1.0 25 1
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1 {} {0.506993133148 0.35248542187 0.326885169355} H1 1.0 65 1
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1 {} {0.098102348033 0.557213470549 0.321814946693} H4 1.0 68 1
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16 {} {0.42716523953 0.455306012385 0.399627480852} 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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	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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