./iterations/neb0_image02_iter56.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 {} {0.661120126879 0.663267905258 0.000660117964629} Pt1 1.0 1 1
78 {} {0.411286537549 0.913209123387 0.000405965837151} Pt2 1.0 2 1
78 {} {0.411380367126 0.663340558516 0.000641047923364} Pt3 1.0 3 1
78 {} {0.161115091659 0.913349285921 0.000621149832925} Pt4 1.0 4 1
78 {} {0.911281295937 0.413097236584 0.000754022560352} Pt5 1.0 5 1
78 {} {0.911584102528 0.162977820955 0.000976011881491} Pt6 1.0 6 1
78 {} {0.66144392373 0.413113274621 0.000707775103235} Pt7 1.0 7 1
78 {} {0.161504179543 0.163354311282 0.000857872212006} Pt8 1.0 8 1
78 {} {0.911102822486 0.913212290948 0.000721236061201} Pt9 1.0 9 1
78 {} {0.910907295569 0.663230335319 0.000531401846911} Pt10 1.0 10 1
78 {} {0.661228840781 0.913037423175 0.000622833474461} Pt11 1.0 11 1
78 {} {0.161072195617 0.663316502817 0.000446003394292} Pt12 1.0 12 1
78 {} {0.661458435357 0.162753556905 0.000832692124597} Pt13 1.0 13 1
78 {} {0.411497980501 0.412912269428 0.000542045236544} Pt14 1.0 14 1
78 {} {0.411242820661 0.163017867763 0.00096195108269} Pt15 1.0 15 1
78 {} {0.161331278943 0.412888587409 0.000807638851519} Pt16 1.0 16 1
78 {} {0.744741740963 0.746137859235 0.0797140111059} Pt17 1.0 17 1
78 {} {0.745109525623 0.496060443216 0.0796699808523} Pt18 1.0 18 1
78 {} {0.495021053954 0.746386884812 0.0796207364808} Pt19 1.0 19 1
78 {} {-0.00507034730896 0.496083819521 0.0796348938058} Pt20 1.0 20 1
78 {} {0.495049897556 -0.0039502489991 0.0798076899669} Pt21 1.0 21 1
78 {} {0.245631078357 0.246689534244 0.0804320954353} Pt22 1.0 22 1
78 {} {0.245045415083 -0.00323890311147 0.0795120598085} Pt23 1.0 23 1
78 {} {-0.00423170207533 0.246349433378 0.0799924849077} Pt24 1.0 24 1
78 {} {0.495327770742 0.495790626043 0.0793840310569} Pt25 1.0 25 1
78 {} {0.244755737759 0.746318300925 0.0791979748096} Pt26 1.0 26 1
78 {} {0.245208310486 0.495906568093 0.0793435117038} Pt27 1.0 27 1
78 {} {-0.00535369009773 0.746063786414 0.07937741001} Pt28 1.0 28 1
78 {} {0.745104874755 0.245957354935 0.079719125276} Pt29 1.0 29 1
78 {} {0.744561516007 -0.00375029357614 0.0799091190537} Pt30 1.0 30 1
78 {} {0.49484336406 0.246243837619 0.0799167999538} Pt31 1.0 31 1
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78 {} {0.328912023693 0.329808440298 0.158111929235} Pt33 1.0 33 1
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78 {} {0.0790201937137 0.329279594503 0.158023451651} Pt35 1.0 35 1
78 {} {0.828320502199 0.578746569914 0.15735178588} Pt36 1.0 36 1
78 {} {0.57807030839 0.0792098980195 0.157851211421} Pt37 1.0 37 1
78 {} {0.578345657336 0.829311902914 0.157607676106} Pt38 1.0 38 1
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78 {} {0.91131523244 0.912967252023 0.237008974379} Pt54 1.0 54 1
78 {} {0.909533658691 0.664070445769 0.235617463755} Pt55 1.0 55 1
78 {} {0.661577523975 0.912496113032 0.237050975368} Pt56 1.0 56 1
78 {} {0.161681095645 0.162181630854 0.237312872929} Pt57 1.0 57 1
78 {} {0.91153951832 0.412399218139 0.237008321152} Pt58 1.0 58 1
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78 {} {0.662228004174 0.662872488155 0.236981857283} Pt64 1.0 64 1
1 {} {0.540564000387 0.399005354166 0.318635486863} H1 1.0 65 1
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1 {} {0.106108075048 0.62403655612 0.322263527642} H4 1.0 68 1
8 {} {0.444643647976 0.467254498387 0.311563429936} O1 1.0 69 1
8 {} {0.155174592353 0.522015661818 0.323242759163} O2 1.0 70 1
8 {} {0.589911461901 0.403164938102 0.386781237804} O3 1.0 71 1
8 {} {0.330625017713 0.532699446936 0.404093560428} O4 1.0 72 1
16 {} {0.465662971113 0.406478627223 0.405597962634} 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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