./final.sci output for 564: 4940072_SO2_t_3991047

Status: running

#MD System 2.0

@Title neb0_image11

@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 {} {0.405562235441 0.659155608431 0.0034159106551} Pt3 1.0 3 1
78 {} {0.155562235441 0.909155608431 0.0034159106551} Pt4 1.0 4 1
78 {} {0.905562235441 0.409155608431 0.0034159106551} Pt5 1.0 5 1
78 {} {0.905562235441 0.159155608431 0.0034159106551} Pt6 1.0 6 1
78 {} {0.655562235441 0.409155608431 0.0034159106551} Pt7 1.0 7 1
78 {} {0.155562235441 0.159155608431 0.0034159106551} Pt8 1.0 8 1
78 {} {0.905562235441 0.909155608431 0.0034159106551} Pt9 1.0 9 1
78 {} {0.905562235441 0.659155608431 0.0034159106551} Pt10 1.0 10 1
78 {} {0.655562235441 0.909155608431 0.0034159106551} Pt11 1.0 11 1
78 {} {0.155562235441 0.659155608431 0.0034159106551} Pt12 1.0 12 1
78 {} {0.655562235441 0.159155608431 0.0034159106551} Pt13 1.0 13 1
78 {} {0.405562235441 0.409155608431 0.0034159106551} Pt14 1.0 14 1
78 {} {0.405562235441 0.159155608431 0.0034159106551} Pt15 1.0 15 1
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78 {} {0.488895235441 0.742488608431 0.0813131066405} Pt19 1.0 19 1
78 {} {-0.0111047645588 0.492488608431 0.0813131066405} Pt20 1.0 20 1
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78 {} {-0.0111047645588 0.742488608431 0.0813131066405} Pt28 1.0 28 1
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78 {} {0.655111235441 0.907625608431 0.238355637483} Pt56 1.0 56 1
78 {} {0.155975235441 0.157169608431 0.238291365869} Pt57 1.0 57 1
78 {} {0.906072235441 0.406861608431 0.238297713683} Pt58 1.0 58 1
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78 {} {0.656156235441 0.657176608431 0.238471485083} Pt64 1.0 64 1
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8 {} {0.396335235441 0.424205608431 0.329426927354} O4 1.0 72 1
16 {} {0.494699235441 0.443101608431 0.360210649958} 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} {11.086898 11.086898 29.052414 90 90 60.000004} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086898 0 0} {5.54344832969 9.60153570417 0} {0 0 29.052414}} {{0.0901965545277 0 0} {-0.0520749966407 0.104150005875 0} {0 0 0.034420547635}}
@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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