./iterations/neb0_image05_iter58.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_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 {} {0.408384307513 0.661609692963 0.00206646141934} Pt3 1.0 3 1
78 {} {0.158504888111 0.911374563636 0.00209788233565} Pt4 1.0 4 1
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78 {} {0.908462273813 0.16139938572 0.00142273138914} Pt6 1.0 6 1
78 {} {0.658529949129 0.411454518189 0.00157926761017} Pt7 1.0 7 1
78 {} {0.158364740664 0.161426586849 0.000985225363393} Pt8 1.0 8 1
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78 {} {0.908282898221 0.661628809798 0.00156897910534} Pt10 1.0 10 1
78 {} {0.658263180003 0.911489229458 0.00159394114877} Pt11 1.0 11 1
78 {} {0.158504175809 0.661627744202 0.00210216449543} Pt12 1.0 12 1
78 {} {0.658562034913 0.16142042823 0.00152571380052} Pt13 1.0 13 1
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78 {} {0.741829800819 0.744179765609 0.0804594118266} Pt17 1.0 17 1
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78 {} {-0.0082117513625 0.494105074941 0.0800698602676} Pt20 1.0 20 1
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78 {} {-0.00766443434352 0.74381784443 0.0812722056051} Pt28 1.0 28 1
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1 {} {0.623664481904 0.330303828981 0.317973252948} H1 1.0 65 1
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16 {} {0.477926972866 0.457518334106 0.373182405924} 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} {11.0868983636 11.0868983636 29.0524132727 90 90 60.0000032727} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868983636 0 0} {5.54344863338 9.60153594873 0} {0 0 29.0524132727}} {{0.0901965515697 0 0} {-0.0520749964593 0.104150003222 0} {0 0 0.0344205484967}}
@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}}
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@end
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