./neb0_image06.sci output for 593: M564-TS1-soek_(4940072_SO2_t_3991047)_se_TS1

Status: terminated

#MD System 2.0

@Title neb0_image06

@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 {} {0.410747986301 0.913056013699 0.00062901369863} Pt2 1.0 2 -1
78 {} {0.410726986301 0.663119013699 0.00098301369863} Pt3 1.0 3 -1
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78 {} {0.910828986301 0.162635013699 0.00114701369863} Pt6 1.0 6 -1
78 {} {0.660747986301 0.412943013699 0.00101001369863} Pt7 1.0 7 -1
78 {} {0.160730986301 0.162755013699 0.00058901369863} Pt8 1.0 8 -1
78 {} {0.910664986301 0.913009013699 0.00141601369863} Pt9 1.0 9 -1
78 {} {0.910295986301 0.663247013699 0.00070701369863} Pt10 1.0 10 -1
78 {} {0.660424986301 0.913037013699 0.00088201369863} Pt11 1.0 11 -1
78 {} {0.160653986301 0.663117013699 0.00088301369863} Pt12 1.0 12 -1
78 {} {0.660765986301 0.162795013699 0.00103101369863} Pt13 1.0 13 -1
78 {} {0.410989986301 0.412829013699 0.00094601369863} Pt14 1.0 14 -1
78 {} {0.410859986301 0.162710013699 0.00082701369863} Pt15 1.0 15 -1
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78 {} {0.744357986301 0.495211013699 0.0800050136986} Pt18 1.0 18 -1
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78 {} {0.744846986301 0.244900013699 0.0801320136986} Pt29 1.0 29 -1
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78 {} {0.661883986301 0.160037013699 0.237401013699} Pt52 1.0 52 -1
78 {} {0.162103986301 0.658018013699 0.237183013699} Pt53 1.0 53 -1
78 {} {0.910781986301 0.910588013699 0.237512013699} Pt54 1.0 54 -1
78 {} {0.909209986301 0.660828013699 0.235327013699} Pt55 1.0 55 -1
78 {} {0.660932986301 0.910917013699 0.237084013699} Pt56 1.0 56 -1
78 {} {0.160944986301 0.159703013699 0.236796013699} Pt57 1.0 57 -1
78 {} {0.910380986301 0.410315013699 0.236690013699} Pt58 1.0 58 -1
78 {} {0.911119986301 0.160377013699 0.237480013699} Pt59 1.0 59 -1
78 {} {0.661527986301 0.410363013699 0.237671013699} Pt60 1.0 60 -1
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1 {} {0.239106986301 0.510013013699 0.332525013699} H3 1.0 67 -1
1 {} {0.103497986301 0.654281013699 0.332796013699} H4 1.0 68 -1
8 {} {0.431212986301 0.585860013699 0.340069013699} O1 1.0 69 -1
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16 {} {0.459642986301 0.480347013699 0.383257013699} S1 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} {11.086899 11.086899 29.052412 90 90 60.000004} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899 0 0} {5.54344882969 9.6015365702 0} {0 0 29.052412}} {{0.0901965463923 0 0} {-0.0520749919437 0.104149996481 0} {0 0 0.0344205500046}}
@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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