./iterations/neb0_image03_iter5.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
78 {} {0.661515872138 0.663198669989 0.00150568113698} Pt1 1.0 1 1
78 {} {0.411521552693 0.913188987195 0.00150045837894} Pt2 1.0 2 1
78 {} {0.411525751879 0.66319287478 0.00150917197438} Pt3 1.0 3 1
78 {} {0.161519915131 0.913200538322 0.00149940944398} Pt4 1.0 4 1
78 {} {0.911519295317 0.413182869452 0.00150654304345} Pt5 1.0 5 1
78 {} {0.911520679652 0.16319130904 0.0015019320022} Pt6 1.0 6 1
78 {} {0.661525916972 0.413191428343 0.00150019314485} Pt7 1.0 7 1
78 {} {0.161511353462 0.163190836811 0.00150242783841} Pt8 1.0 8 1
78 {} {0.911515396858 0.913202427452 0.00150763833045} Pt9 1.0 9 1
78 {} {0.911512617423 0.663197215533 0.0015047379331} Pt10 1.0 10 1
78 {} {0.661514890196 0.913190346763 0.00150506183781} Pt11 1.0 11 1
78 {} {0.161518154887 0.663193413142 0.00150622987495} Pt12 1.0 12 1
78 {} {0.661530718248 0.163183455628 0.00150219421101} Pt13 1.0 13 1
78 {} {0.411529448311 0.413189076259 0.00150866473264} Pt14 1.0 14 1
78 {} {0.411525262591 0.163187910962 0.00150778446627} Pt15 1.0 15 1
78 {} {0.161519329836 0.413189051732 0.00150485246999} Pt16 1.0 16 1
78 {} {0.744864832757 0.746499547966 0.0795527878804} Pt17 1.0 17 1
78 {} {0.744861821889 0.496510601391 0.0795479519978} Pt18 1.0 18 1
78 {} {0.494858053115 0.746515078467 0.0795634292081} Pt19 1.0 19 1
78 {} {-0.00509564996346 0.49652106937 0.0795750753731} Pt20 1.0 20 1
78 {} {0.494850466545 -0.00349061972932 0.0795548097472} Pt21 1.0 21 1
78 {} {0.244852302279 0.246552255714 0.0795688482764} Pt22 1.0 22 1
78 {} {0.244870319458 -0.003486799699 0.0795421192685} Pt23 1.0 23 1
78 {} {-0.00511459671514 0.246558959532 0.0795702828471} Pt24 1.0 24 1
78 {} {0.494825355594 0.496524079247 0.0795622408954} Pt25 1.0 25 1
78 {} {0.24485458437 0.746489833488 0.0795647098127} Pt26 1.0 26 1
78 {} {0.244825540893 0.496519526451 0.0795865801467} Pt27 1.0 27 1
78 {} {-0.00510051403986 0.746444335219 0.0795692048588} Pt28 1.0 28 1
78 {} {0.744847327079 0.246520499821 0.0795491060154} Pt29 1.0 29 1
78 {} {0.744861806838 -0.00349080862311 0.0795530780334} Pt30 1.0 30 1
78 {} {0.494803128233 0.246542429756 0.0795663887445} Pt31 1.0 31 1
78 {} {-0.00512071267321 -0.00353857215376 0.0795614608944} Pt32 1.0 32 1
78 {} {0.328252464198 0.329468001223 0.157669854882} Pt33 1.0 33 1
78 {} {0.0789081229784 0.57903703185 0.157804585644} Pt34 1.0 34 1
78 {} {0.0788473896236 0.329501022844 0.157572146964} Pt35 1.0 35 1
78 {} {0.828468395354 0.578970985527 0.157144480214} Pt36 1.0 36 1
78 {} {0.57870117224 0.0793543050195 0.157138379973} Pt37 1.0 37 1
78 {} {0.578567193955 0.829070455064 0.157197925335} Pt38 1.0 38 1
78 {} {0.328488987119 0.079042291142 0.15715762445} Pt39 1.0 39 1
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78 {} {0.414638606063 0.410578898089 0.2363268104} Pt49 1.0 49 1
78 {} {0.413345817367 0.159952633934 0.236290145334} Pt50 1.0 50 1
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78 {} {0.911101808454 0.912784906625 0.236340455376} Pt54 1.0 54 1
78 {} {0.909954556056 0.662731478172 0.236118214573} Pt55 1.0 55 1
78 {} {0.661983580909 0.911700728078 0.236491284941} Pt56 1.0 56 1
78 {} {0.162388810882 0.160398435787 0.236323173031} Pt57 1.0 57 1
78 {} {0.911192354496 0.411579529253 0.236401217626} Pt58 1.0 58 1
78 {} {0.91232993803 0.161618345959 0.236596478273} Pt59 1.0 59 1
78 {} {0.663022189075 0.411495829485 0.23682619799} Pt60 1.0 60 1
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78 {} {0.413476805716 0.662075375008 0.236799681393} Pt62 1.0 62 1
78 {} {0.162530743135 0.912276399671 0.236415674308} Pt63 1.0 63 1
78 {} {0.662077069495 0.661708111055 0.23661378045} Pt64 1.0 64 1
1 {} {0.561459052514 0.343704014902 0.320654969876} H1 1.0 65 1
1 {} {0.434975328395 0.556173573462 0.314121434388} H2 1.0 66 1
1 {} {0.251487266403 0.493119416324 0.32440628206} H3 1.0 67 1
1 {} {0.119307506686 0.622442405731 0.323352723546} H4 1.0 68 1
8 {} {0.429524477354 0.513877294083 0.338245142351} O1 1.0 69 1
8 {} {0.158125354184 0.526705315623 0.314114890777} O2 1.0 70 1
8 {} {0.600729274107 0.39404746067 0.377100004047} O3 1.0 71 1
8 {} {0.304406146647 0.526843887405 0.385833616157} O4 1.0 72 1
16 {} {0.460804633648 0.451832235935 0.38941829674} 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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