./iterations/neb0_image02_iter18.sci output for 564: 4940072_SO2_t_3991047

Status: running

#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 {} {0.662211303782 0.663841771641 0.000723997293068} Pt1 1.0 1 1
78 {} {0.412310410926 0.913696301913 0.000642917211877} Pt2 1.0 2 1
78 {} {0.412326919762 0.663800261592 0.000771061385729} Pt3 1.0 3 1
78 {} {0.162293675569 0.913831424208 0.00065530421399} Pt4 1.0 4 1
78 {} {0.912342094617 0.413661298531 0.000762015607909} Pt5 1.0 5 1
78 {} {0.912302413758 0.163757025506 0.000706785069128} Pt6 1.0 6 1
78 {} {0.662324872673 0.413753438776 0.000670867855712} Pt7 1.0 7 1
78 {} {0.162206989011 0.163827746757 0.000728801164587} Pt8 1.0 8 1
78 {} {0.912259437096 0.913844303649 0.000762605979204} Pt9 1.0 9 1
78 {} {0.912214512271 0.663827664038 0.000746589483829} Pt10 1.0 10 1
78 {} {0.662266880574 0.913749768817 0.000702057069768} Pt11 1.0 11 1
78 {} {0.162290915986 0.663800612539 0.000779054399881} Pt12 1.0 12 1
78 {} {0.662391102646 0.163674989136 0.000709292993573} Pt13 1.0 13 1
78 {} {0.412363711044 0.413739139779 0.000776806283346} Pt14 1.0 14 1
78 {} {0.412337403333 0.16372029355 0.000765324924189} Pt15 1.0 15 1
78 {} {0.162296378413 0.413735050565 0.000723464648931} Pt16 1.0 16 1
78 {} {0.745734965772 0.746845212697 0.079661897797} Pt17 1.0 17 1
78 {} {0.745809847746 0.496958137751 0.0796171219917} Pt18 1.0 18 1
78 {} {0.495695376513 0.746999485768 0.079770897378} Pt19 1.0 19 1
78 {} {-0.00391558064521 0.496907468374 0.0798430314641} Pt20 1.0 20 1
78 {} {0.495595728517 -0.00306207310753 0.0796487690668} Pt21 1.0 21 1
78 {} {0.245617317765 0.247362019703 0.0798488185213} Pt22 1.0 22 1
78 {} {0.245740213286 -0.0028726050045 0.0795413110077} Pt23 1.0 23 1
78 {} {-0.00387428211253 0.247376332237 0.0798958472792} Pt24 1.0 24 1
78 {} {0.495462133196 0.497114884313 0.0797075289856} Pt25 1.0 25 1
78 {} {0.245728383558 0.74687260981 0.0797355832182} Pt26 1.0 26 1
78 {} {0.245517428375 0.496963751962 0.0798439809677} Pt27 1.0 27 1
78 {} {-0.00404202070628 0.7465223158 0.0797126963053} Pt28 1.0 28 1
78 {} {0.745767734686 0.246980679438 0.0796630066853} Pt29 1.0 29 1
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78 {} {-0.00410069625705 -0.00326491426308 0.0797007903687} Pt32 1.0 32 1
78 {} {0.329052781344 0.330016378479 0.157516762501} Pt33 1.0 33 1
78 {} {0.0793898670302 0.579825737972 0.157298180418} Pt34 1.0 34 1
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78 {} {0.912414825148 0.912989765294 0.23623281795} Pt54 1.0 54 1
78 {} {0.910645345143 0.663752397965 0.235499107161} Pt55 1.0 55 1
78 {} {0.662854618426 0.912420683855 0.236181732088} Pt56 1.0 56 1
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1 {} {0.522025628607 0.378825957019 0.320926647817} H1 1.0 65 1
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1 {} {0.107879588173 0.607324865447 0.322469761438} H4 1.0 68 1
8 {} {0.437194483219 0.461816854672 0.323283110947} O1 1.0 69 1
8 {} {0.160633979278 0.508133777915 0.316148730433} O2 1.0 70 1
8 {} {0.587877690149 0.416053777117 0.387643551738} O3 1.0 71 1
8 {} {0.310188603873 0.547169360757 0.398539516384} O4 1.0 72 1
16 {} {0.453190580506 0.437158824798 0.396986367049} 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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