./iterations/neb0_image01_iter46.sci output for 564: 4940072_SO2_t_3991047

Status: running

#MD System 2.0

@Title neb0_image01

@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 {} {0.414113678798 0.914858907532 -0.000223461056908} Pt2 1.0 2 1
78 {} {0.414121545924 0.665184422367 -5.08684953736e-05} Pt3 1.0 3 1
78 {} {0.164018873091 0.915094307067 -0.000321374771826} Pt4 1.0 4 1
78 {} {0.914158788861 0.414890048903 0.00012911066866} Pt5 1.0 5 1
78 {} {0.913979586406 0.165122148099 -0.000121427131883} Pt6 1.0 6 1
78 {} {0.664179624469 0.414919630605 -0.000229115668833} Pt7 1.0 7 1
78 {} {0.164019628209 0.165225309237 0.000159583874693} Pt8 1.0 8 1
78 {} {0.913862553713 0.915213396351 -0.000262795325211} Pt9 1.0 9 1
78 {} {0.913863892932 0.665008001822 -2.51019224379e-05} Pt10 1.0 10 1
78 {} {0.664048779445 0.914969701179 -0.000237907769897} Pt11 1.0 11 1
78 {} {0.164006116219 0.665140460002 -6.35135433839e-05} Pt12 1.0 12 1
78 {} {0.664287135534 0.164858728546 -0.000153458350447} Pt13 1.0 13 1
78 {} {0.414126939902 0.414898097581 -0.000111438332431} Pt14 1.0 14 1
78 {} {0.413996361324 0.164855699501 7.64559515509e-05} Pt15 1.0 15 1
78 {} {0.163949061567 0.414881960941 6.39900737432e-05} Pt16 1.0 16 1
78 {} {0.747560254354 0.74789683657 0.0789014061093} Pt17 1.0 17 1
78 {} {0.747676161397 0.498134162352 0.0789199092845} Pt18 1.0 18 1
78 {} {0.497678155303 0.748075225254 0.0791024277215} Pt19 1.0 19 1
78 {} {-0.00191057411074 0.497770911401 0.0794345190067} Pt20 1.0 20 1
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78 {} {0.247783443538 -0.00171731479797 0.078807914747} Pt23 1.0 23 1
78 {} {-0.00160364671405 0.248730597477 0.0794177781798} Pt24 1.0 24 1
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78 {} {0.247645349364 0.748243844924 0.0787793016515} Pt26 1.0 26 1
78 {} {0.247507049943 0.497928983914 0.0789804856885} Pt27 1.0 27 1
78 {} {-0.00241959410919 0.74779641239 0.0787429539439} Pt28 1.0 28 1
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1 {} {0.510704951549 0.36647454136 0.320443762367} H1 1.0 65 1
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1 {} {0.25195491714 0.457023983854 0.320873086326} H3 1.0 67 1
1 {} {0.0931451298706 0.565305529045 0.319448653922} H4 1.0 68 1
8 {} {0.414881767654 0.445872360705 0.322043293606} O1 1.0 69 1
8 {} {0.159497684866 0.463864997291 0.318146644522} O2 1.0 70 1
8 {} {0.563911389031 0.446968167743 0.401912287157} O3 1.0 71 1
8 {} {0.305846953561 0.574334487061 0.411857422168} O4 1.0 72 1
16 {} {0.436717137094 0.445905952543 0.41242112372} 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} {11.0868996364 11.0868996364 29.0524107273 90 90 60.0000007273} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868996364 0 0} {5.54344969631 9.60153680466 0} {0 0 29.0524107273}} {{0.0901965412149 0 0} {-0.0520749958239 0.104149993938 0} {0 0 0.0344205515125}}
@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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