./iterations/neb0_image02_iter17.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image02

@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
78 {} {0.662305062657 0.663873323881 0.000770721410033} Pt1 1.0 1 1
78 {} {0.412382801405 0.913751441913 0.000704582870742} Pt2 1.0 2 1
78 {} {0.412402289744 0.66383473489 0.000808353980017} Pt3 1.0 3 1
78 {} {0.162373487967 0.913873288651 0.000705625947406} Pt4 1.0 4 1
78 {} {0.912401109754 0.413720451736 0.000798530802596} Pt5 1.0 5 1
78 {} {0.912371193571 0.163802060245 0.000744402573012} Pt6 1.0 6 1
78 {} {0.662400241346 0.41379547802 0.000720032250766} Pt7 1.0 7 1
78 {} {0.16230054356 0.163843259321 0.000772002659894} Pt8 1.0 8 1
78 {} {0.912336110062 0.913885479293 0.000797756738954} Pt9 1.0 9 1
78 {} {0.912303585185 0.663867434988 0.000786140842823} Pt10 1.0 10 1
78 {} {0.662347720368 0.913798167511 0.00074926313705} Pt11 1.0 11 1
78 {} {0.162365938256 0.663839799028 0.000812081640345} Pt12 1.0 12 1
78 {} {0.662460900485 0.163729067667 0.000751074943491} Pt13 1.0 13 1
78 {} {0.412438014711 0.413784974909 0.000812295278172} Pt14 1.0 14 1
78 {} {0.412417601188 0.163768229451 0.0008012219177} Pt15 1.0 15 1
78 {} {0.162377405003 0.413783807467 0.000763470663503} Pt16 1.0 16 1
78 {} {0.745797191854 0.746923740215 0.0796200840497} Pt17 1.0 17 1
78 {} {0.745852001732 0.497035118286 0.0795815828617} Pt18 1.0 18 1
78 {} {0.49576314233 0.747060759008 0.0797143008073} Pt19 1.0 19 1
78 {} {-0.00387972401918 0.496992493239 0.0797879500835} Pt20 1.0 20 1
78 {} {0.495668589887 -0.00299874161568 0.0796084190114} Pt21 1.0 21 1
78 {} {0.245677083327 0.247387039536 0.0797774935728} Pt22 1.0 22 1
78 {} {0.245815683907 -0.00285002913338 0.0795223844482} Pt23 1.0 23 1
78 {} {-0.00386965600699 0.247396394558 0.0798195645829} Pt24 1.0 24 1
78 {} {0.495546889911 0.49717725708 0.0796573639909} Pt25 1.0 25 1
78 {} {0.245778640796 0.746953751812 0.0796829041509} Pt26 1.0 26 1
78 {} {0.245578719312 0.497036971162 0.0798001813161} Pt27 1.0 27 1
78 {} {-0.00398908038667 0.746617854829 0.079674895175} Pt28 1.0 28 1
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78 {} {0.910747579951 0.663755725358 0.235541986429} Pt55 1.0 55 1
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1 {} {0.524829833382 0.372915218855 0.321320681075} H1 1.0 65 1
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1 {} {0.108401677222 0.605097159683 0.322466644953} H4 1.0 68 1
8 {} {0.433776334265 0.463803976339 0.325717358905} O1 1.0 69 1
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8 {} {0.305977248348 0.548233033449 0.398530457487} O4 1.0 72 1
16 {} {0.45058613797 0.440655715729 0.396360647451} 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} {11.0868992727 11.0868992727 29.0524114545 90 90 60.0000014545} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868992727 0 0} {5.54344939261 9.60153656011 0} {0 0 29.0524114545}} {{0.0901965441737 0 0} {-0.0520749960056 0.104149996591 0} {0 0 0.0344205506509}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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