./iterations/neb0_image05_iter26.sci output for 564: 4940072_SO2_t_3991047

Status: running

#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 {} {0.408109391744 0.911114602617 0.00171929865405} Pt2 1.0 2 1
78 {} {0.408222885379 0.661003524493 0.00197907595265} Pt3 1.0 3 1
78 {} {0.158124794307 0.911066422006 0.00198389294937} Pt4 1.0 4 1
78 {} {0.908026948714 0.410900669447 0.00173196866579} Pt5 1.0 5 1
78 {} {0.908047185573 0.161160994322 0.00170828855779} Pt6 1.0 6 1
78 {} {0.658293671492 0.410952748112 0.00178533152034} Pt7 1.0 7 1
78 {} {0.157995690297 0.161076327113 0.00160149314019} Pt8 1.0 8 1
78 {} {0.908107871857 0.911084064268 0.00199947701746} Pt9 1.0 9 1
78 {} {0.907971550344 0.661028495463 0.00188134479533} Pt10 1.0 10 1
78 {} {0.657992930589 0.911015512319 0.00187414352098} Pt11 1.0 11 1
78 {} {0.158179549861 0.660995777341 0.00188257666181} Pt12 1.0 12 1
78 {} {0.658194682794 0.161044761538 0.00177101587338} Pt13 1.0 13 1
78 {} {0.408245214673 0.410970910381 0.00201256670469} Pt14 1.0 14 1
78 {} {0.408101315217 0.160944934637 0.00189354027019} Pt15 1.0 15 1
78 {} {0.158152775452 0.410833470939 0.00189390612022} Pt16 1.0 16 1
78 {} {0.741506177095 0.744134411602 0.0809016700608} Pt17 1.0 17 1
78 {} {0.741515404868 0.493996892306 0.0809236396607} Pt18 1.0 18 1
78 {} {0.491170126021 0.744489328845 0.080887355803} Pt19 1.0 19 1
78 {} {-0.00824602804523 0.494203081563 0.0807924156262} Pt20 1.0 20 1
78 {} {0.491471378467 -0.00590837489715 0.0809935176355} Pt21 1.0 21 1
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78 {} {-0.00830453817279 0.24391295022 0.0807990308764} Pt24 1.0 24 1
78 {} {0.490785125093 0.494511937054 0.0812201264943} Pt25 1.0 25 1
78 {} {0.241262707804 0.743676625814 0.0814201654635} Pt26 1.0 26 1
78 {} {0.241396777251 0.494306442414 0.0812701792709} Pt27 1.0 27 1
78 {} {-0.00791825906237 0.743759424292 0.08124818598} Pt28 1.0 28 1
78 {} {0.741473737335 0.24411865425 0.0809271723591} Pt29 1.0 29 1
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1 {} {0.625275018334 0.33576941222 0.317555769954} H1 1.0 65 1
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1 {} {0.139316512417 0.698049054568 0.326628804502} H4 1.0 68 1
8 {} {0.456129371673 0.59862032992 0.346079956596} O1 1.0 69 1
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8 {} {0.623236643311 0.34011795312 0.352763019911} O3 1.0 71 1
8 {} {0.373961132893 0.424305031999 0.35472092226} O4 1.0 72 1
16 {} {0.477110645011 0.459271559414 0.372288448204} 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}}
	Key	int	0
@end
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