./iterations/neb0_image03_iter50.sci output for 564: 4940072_SO2_t_3991047

Status: running

#MD System 2.0

@Title neb0_image03

@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 {} {0.41100902194 0.912937260427 0.000663305602041} Pt2 1.0 2 1
78 {} {0.410980285237 0.66311162804 0.000911885772047} Pt3 1.0 3 1
78 {} {0.160788706609 0.912945599439 0.00100917132903} Pt4 1.0 4 1
78 {} {0.91066575659 0.413006841607 0.000942427218795} Pt5 1.0 5 1
78 {} {0.911098424156 0.162742261934 0.00127745436973} Pt6 1.0 6 1
78 {} {0.660897025974 0.412959611038 0.00099967307602} Pt7 1.0 7 1
78 {} {0.16101039071 0.163055269257 0.000912864715334} Pt8 1.0 8 1
78 {} {0.910772034398 0.913019751973 0.00115530099301} Pt9 1.0 9 1
78 {} {0.910490205832 0.663113847343 0.000715371990247} Pt10 1.0 10 1
78 {} {0.660706990316 0.912971587914 0.000845871939228} Pt11 1.0 11 1
78 {} {0.16093395864 0.663021745198 0.000751178193125} Pt12 1.0 12 1
78 {} {0.660881777468 0.162832591311 0.00108721293018} Pt13 1.0 13 1
78 {} {0.411213491826 0.412728062772 0.00093721488962} Pt14 1.0 14 1
78 {} {0.410928621159 0.162738932016 0.000953657815656} Pt15 1.0 15 1
78 {} {0.160924910393 0.412734975978 0.000754179089587} Pt16 1.0 16 1
78 {} {0.744208191038 0.745935241205 0.0798123244409} Pt17 1.0 17 1
78 {} {0.744523747574 0.495631843618 0.0798984214629} Pt18 1.0 18 1
78 {} {0.494688059317 0.745949915 0.0798357843011} Pt19 1.0 19 1
78 {} {-0.00575613370698 0.49577071309 0.0795625875345} Pt20 1.0 20 1
78 {} {0.494647952003 -0.00421882321787 0.0799933120502} Pt21 1.0 21 1
78 {} {0.244897408975 0.245796211307 0.0799710909382} Pt22 1.0 22 1
78 {} {0.244663294868 -0.00386106705112 0.0796618663245} Pt23 1.0 23 1
78 {} {-0.00533769191742 0.245715462527 0.0800649665673} Pt24 1.0 24 1
78 {} {0.494941621297 0.49539650538 0.0797841816453} Pt25 1.0 25 1
78 {} {0.244411237725 0.74580387131 0.0797015596393} Pt26 1.0 26 1
78 {} {0.244522221969 0.495549021095 0.0793393556012} Pt27 1.0 27 1
78 {} {-0.00566340327567 0.74581681493 0.0797414312091} Pt28 1.0 28 1
78 {} {0.744616083552 0.245565600164 0.0800916187186} Pt29 1.0 29 1
78 {} {0.744236909074 -0.00402497530592 0.0801305095609} Pt30 1.0 30 1
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78 {} {0.161196193409 0.160991110608 0.237123513224} Pt57 1.0 57 1
78 {} {0.9111705137 0.411516455696 0.237092878826} Pt58 1.0 58 1
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78 {} {0.661614164155 0.66198348067 0.237210347111} Pt64 1.0 64 1
1 {} {0.535043623927 0.421696813356 0.332175837847} H1 1.0 65 1
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1 {} {0.106808352863 0.640694510816 0.327009882124} H4 1.0 68 1
8 {} {0.44440298014 0.503240192823 0.317968163981} O1 1.0 69 1
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8 {} {0.586088196291 0.340794302745 0.375239197826} O3 1.0 71 1
8 {} {0.350965613013 0.455923535285 0.401441726023} O4 1.0 72 1
16 {} {0.469084284755 0.474228418169 0.393472251527} 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} {11.0868990909 11.0868990909 29.0524118182 90 90 60.0000018182} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868990909 0 0} {5.54344924077 9.60153643783 0} {0 0 29.0524118182}} {{0.0901965456528 0 0} {-0.0520749960963 0.104149997917 0} {0 0 0.03442055022}}
@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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