./iterations/neb0_image05_iter18.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 {} {0.40811935092 0.660902293772 0.00210709454229} Pt3 1.0 3 1
78 {} {0.158042458397 0.910980752331 0.00210541979905} Pt4 1.0 4 1
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78 {} {0.90797972289 0.161028475649 0.00193184050504} Pt6 1.0 6 1
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78 {} {0.157942923588 0.1609376599 0.00188663767654} Pt8 1.0 8 1
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78 {} {0.658101501257 0.160920883131 0.00197559477345} Pt13 1.0 13 1
78 {} {0.40814233957 0.410852185112 0.0021250787842} Pt14 1.0 14 1
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78 {} {0.241235426368 0.743673558665 0.0812979443187} Pt26 1.0 26 1
78 {} {0.241266662675 0.494266988455 0.0812667803897} Pt27 1.0 27 1
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16 {} {0.477752087414 0.458092874345 0.371500198449} 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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@end
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