./iterations/neb1_max2_image05_iter5.sci output for 564: 4940072_SO2_t_3991047

Status: running

#MD System 2.0

@Title neb1_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 {} {0.410854437205 0.913067735111 0.00058360581612} Pt2 1.0 2 1
78 {} {0.410838929659 0.663132827528 0.000876949298902} Pt3 1.0 3 1
78 {} {0.160706374875 0.913042336402 0.00111653722752} Pt4 1.0 4 1
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78 {} {0.910964323045 0.162680124329 0.0011051415403} Pt6 1.0 6 1
78 {} {0.66088090937 0.412941856865 0.000928049941324} Pt7 1.0 7 1
78 {} {0.160867976055 0.162858566409 0.00064802823965} Pt8 1.0 8 1
78 {} {0.910729480548 0.913030357023 0.0012600841957} Pt9 1.0 9 1
78 {} {0.910400180847 0.663230263639 0.000653644393435} Pt10 1.0 10 1
78 {} {0.660573332245 0.913015731647 0.000828087731284} Pt11 1.0 11 1
78 {} {0.160704826809 0.663128768242 0.000754204062444} Pt12 1.0 12 1
78 {} {0.660885754582 0.162752851459 0.000982767167744} Pt13 1.0 13 1
78 {} {0.411070365732 0.412818931104 0.000843603693742} Pt14 1.0 14 1
78 {} {0.410938169607 0.162760296449 0.000861468289572} Pt15 1.0 15 1
78 {} {0.160789209943 0.412855123664 0.000564705957091} Pt16 1.0 16 1
78 {} {0.744204652346 0.745784887674 0.0798048944179} Pt17 1.0 17 1
78 {} {0.744532118793 0.495354195872 0.0799173607302} Pt18 1.0 18 1
78 {} {0.494328750944 0.746057040567 0.0797637433749} Pt19 1.0 19 1
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78 {} {0.244540152016 -0.00399570740895 0.0797583886565} Pt23 1.0 23 1
78 {} {-0.00526228698346 0.245107278047 0.0798831385822} Pt24 1.0 24 1
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78 {} {-0.00551152884329 0.745508747564 0.0799343101332} Pt28 1.0 28 1
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16 {} {0.465797732631 0.469048483727 0.387780003826} 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} {11.0868988182 11.0868988182 29.0524123637 90 90 60.0000023637} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868988182 0 0} {5.543449013 9.60153625444 0} {0 0 29.0524123637}} {{0.0901965478713 0 0} {-0.0520749962322 0.104149999906 0} {0 0 0.0344205495737}}
@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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