./iterations/neb0_image02_iter33.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#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 {} {0.661703390713 0.663637448545 0.000677822418415} Pt1 1.0 1 1
78 {} {0.411874541307 0.913455280945 0.000496493282285} Pt2 1.0 2 1
78 {} {0.411904110547 0.663652531011 0.000769106431112} Pt3 1.0 3 1
78 {} {0.161845671151 0.913577237636 0.000605680434945} Pt4 1.0 4 1
78 {} {0.91202201511 0.4133683733 0.000758696461193} Pt5 1.0 5 1
78 {} {0.911982924173 0.163481910997 0.000775609137093} Pt6 1.0 6 1
78 {} {0.66191300495 0.413546102042 0.000653590842753} Pt7 1.0 7 1
78 {} {0.161793614358 0.16375170132 0.000701902520977} Pt8 1.0 8 1
78 {} {0.911845799018 0.913597233638 0.00076022879724} Pt9 1.0 9 1
78 {} {0.911690770866 0.663572272599 0.000697104861898} Pt10 1.0 10 1
78 {} {0.661832671935 0.913468490076 0.000645947426119} Pt11 1.0 11 1
78 {} {0.161884003652 0.663607172171 0.000760939889513} Pt12 1.0 12 1
78 {} {0.661994886588 0.163378732231 0.000729407259674} Pt13 1.0 13 1
78 {} {0.411949527716 0.413478057231 0.000734773677152} Pt14 1.0 14 1
78 {} {0.41183160811 0.16343329128 0.000779760466906} Pt15 1.0 15 1
78 {} {0.161845705663 0.413433677578 0.000735027056981} Pt16 1.0 16 1
78 {} {0.745302291771 0.746497405859 0.0796689294345} Pt17 1.0 17 1
78 {} {0.745410323242 0.496565148765 0.0796522442387} Pt18 1.0 18 1
78 {} {0.495351917824 0.746665616359 0.0798132558233} Pt19 1.0 19 1
78 {} {-0.00432195997811 0.496439792463 0.0798237586479} Pt20 1.0 20 1
78 {} {0.495296039348 -0.00339441576557 0.0796743321983} Pt21 1.0 21 1
78 {} {0.245519083377 0.247086124686 0.0800815281318} Pt22 1.0 22 1
78 {} {0.245414114283 -0.00312657686452 0.0794901354168} Pt23 1.0 23 1
78 {} {-0.00402732842112 0.247035634559 0.0800159524063} Pt24 1.0 24 1
78 {} {0.495307917299 0.49658344926 0.0797298216506} Pt25 1.0 25 1
78 {} {0.245531479913 0.746510699873 0.0797207824348} Pt26 1.0 26 1
78 {} {0.245420369199 0.496504120382 0.079690660419} Pt27 1.0 27 1
78 {} {-0.00455715509081 0.746275213741 0.079620997001} Pt28 1.0 28 1
78 {} {0.74537301842 0.246717776845 0.0797542147273} Pt29 1.0 29 1
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78 {} {0.91193355277 0.912897491204 0.2366303947} Pt54 1.0 54 1
78 {} {0.910042407732 0.663852792154 0.235461790942} Pt55 1.0 55 1
78 {} {0.662208543901 0.912472840758 0.236483758795} Pt56 1.0 56 1
78 {} {0.162817673909 0.161293763284 0.236593937309} Pt57 1.0 57 1
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78 {} {0.662173091014 0.662046069783 0.236593073087} Pt64 1.0 64 1
1 {} {0.532810035009 0.386952632138 0.31805241666} H1 1.0 65 1
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1 {} {0.256230105021 0.48542715133 0.323897880794} H3 1.0 67 1
1 {} {0.107807697368 0.615403327751 0.322324611775} H4 1.0 68 1
8 {} {0.431638957597 0.463343821356 0.314992183833} O1 1.0 69 1
8 {} {0.158214314412 0.513675058491 0.318379462585} O2 1.0 70 1
8 {} {0.58384755545 0.420662328006 0.388369360504} O3 1.0 71 1
8 {} {0.322200936263 0.545435180239 0.399519972928} O4 1.0 72 1
16 {} {0.457609832196 0.418828489439 0.401335911588} 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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