./iterations/neb0_image04_iter16.sci output for 564: 4940072_SO2_t_3991047

Status: running

#MD System 2.0

@Title neb0_image04

@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 {} {0.660059045118 0.662299505497 0.00145318609426} Pt1 1.0 1 1
78 {} {0.410088532636 0.912328322672 0.00140883868869} Pt2 1.0 2 1
78 {} {0.410166396154 0.662279466573 0.00152476059972} Pt3 1.0 3 1
78 {} {0.160103354638 0.912359453049 0.00150309849527} Pt4 1.0 4 1
78 {} {0.910085560129 0.412222294479 0.00149062101376} Pt5 1.0 5 1
78 {} {0.910092821179 0.162303519223 0.00143978694986} Pt6 1.0 6 1
78 {} {0.660180956272 0.41227080588 0.00144338714722} Pt7 1.0 7 1
78 {} {0.160020683135 0.162285649892 0.00139459346915} Pt8 1.0 8 1
78 {} {0.910076967362 0.912345946915 0.00154957919193} Pt9 1.0 9 1
78 {} {0.910034527603 0.662309616553 0.00149649055109} Pt10 1.0 10 1
78 {} {0.660030588527 0.912296249533 0.0014973022531} Pt11 1.0 11 1
78 {} {0.160113031195 0.662268171481 0.00147692284606} Pt12 1.0 12 1
78 {} {0.660155726962 0.162261434827 0.00144853174976} Pt13 1.0 13 1
78 {} {0.410165683864 0.412253948857 0.00154755053893} Pt14 1.0 14 1
78 {} {0.410121084025 0.16225973029 0.00151115616633} Pt15 1.0 15 1
78 {} {0.160102771568 0.412230679589 0.001505797291} Pt16 1.0 16 1
78 {} {0.743480531294 0.745484529649 0.0803093035593} Pt17 1.0 17 1
78 {} {0.743496275959 0.495491627779 0.0803224980947} Pt18 1.0 18 1
78 {} {0.493332135454 0.745703687597 0.080345864154} Pt19 1.0 19 1
78 {} {-0.00627384681807 0.495558640153 0.0803613310171} Pt20 1.0 20 1
78 {} {0.493419222871 -0.00451905893005 0.0803467318949} Pt21 1.0 21 1
78 {} {0.243506133001 0.245623642565 0.0803632666493} Pt22 1.0 22 1
78 {} {0.243552020701 -0.004428043063 0.0802115607021} Pt23 1.0 23 1
78 {} {-0.00627612971194 0.245572285753 0.0803657943567} Pt24 1.0 24 1
78 {} {0.493082380818 0.495739155836 0.0804409397066} Pt25 1.0 25 1
78 {} {0.24337369503 0.745265097635 0.0804598902495} Pt26 1.0 26 1
78 {} {0.243306691942 0.495617273749 0.0805451473526} Pt27 1.0 27 1
78 {} {-0.00614701448608 0.74507537935 0.0804570958144} Pt28 1.0 28 1
78 {} {0.743497253942 0.245520282448 0.0802924638794} Pt29 1.0 29 1
78 {} {0.743496762219 -0.00460235905348 0.0803411524532} Pt30 1.0 30 1
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78 {} {-0.00617921387463 -0.00508965640712 0.0804902683771} Pt32 1.0 32 1
78 {} {0.327209826275 0.328453588469 0.158136957342} Pt33 1.0 33 1
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78 {} {0.90944502387 0.911934141748 0.23681672647} Pt54 1.0 54 1
78 {} {0.908138052834 0.661554524356 0.236176430117} Pt55 1.0 55 1
78 {} {0.660269019833 0.910914152406 0.236868294844} Pt56 1.0 56 1
78 {} {0.160863523774 0.15993782019 0.2368079261} Pt57 1.0 57 1
78 {} {0.910125329496 0.410438206941 0.236863637521} Pt58 1.0 58 1
78 {} {0.910822782153 0.160627006083 0.236937968117} Pt59 1.0 59 1
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78 {} {0.161128604461 0.911416264824 0.236869440467} Pt63 1.0 63 1
78 {} {0.660638985424 0.660558050389 0.236963898402} Pt64 1.0 64 1
1 {} {0.596501966309 0.34276727829 0.32531798484} H1 1.0 65 1
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1 {} {0.246871006822 0.508210292692 0.32545398049} H3 1.0 67 1
1 {} {0.125120103358 0.655277103716 0.324880632501} H4 1.0 68 1
8 {} {0.436467889911 0.57769248144 0.341412668304} O1 1.0 69 1
8 {} {0.154487258399 0.563108808201 0.31222335568} O2 1.0 70 1
8 {} {0.617273392645 0.345840224074 0.360702870318} O3 1.0 71 1
8 {} {0.32875963673 0.465139058222 0.379081733851} O4 1.0 72 1
16 {} {0.45642271849 0.469559042726 0.381585553856} 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} {11.0868987273 11.0868987273 29.0524125455 90 90 60.0000025455} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868987273 0 0} {5.54344893707 9.60153619328 0} {0 0 29.0524125455}} {{0.0901965486108 0 0} {-0.0520749962776 0.10415000057 0} {0 0 0.0344205493583}}
@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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