iterations/neb0_image03_iter51.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#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 {} {0.660675689714 0.662977527902 0.000845738368929} Pt1 1.0 1 1
78 {} {0.411011034891 0.912935523824 0.000664234419976} Pt2 1.0 2 1
78 {} {0.410979806901 0.663110463306 0.000911441148848} Pt3 1.0 3 1
78 {} {0.160785939131 0.912945123041 0.00101111117387} Pt4 1.0 4 1
78 {} {0.910666214856 0.413006399515 0.000942264609445} Pt5 1.0 5 1
78 {} {0.911097987479 0.162740222756 0.0012785629407} Pt6 1.0 6 1
78 {} {0.660897251277 0.412959080662 0.000999751629627} Pt7 1.0 7 1
78 {} {0.161007928466 0.163054884351 0.000913840708705} Pt8 1.0 8 1
78 {} {0.91077292663 0.913017297772 0.00115752529318} Pt9 1.0 9 1
78 {} {0.910491488016 0.663114753053 0.000716295407709} Pt10 1.0 10 1
78 {} {0.660707966116 0.912971342197 0.000847076536128} Pt11 1.0 11 1
78 {} {0.160930225267 0.66302244041 0.000751235837291} Pt12 1.0 12 1
78 {} {0.66088180256 0.162829867159 0.00108792533793} Pt13 1.0 13 1
78 {} {0.411211271668 0.412727906308 0.000936323634484} Pt14 1.0 14 1
78 {} {0.410930468791 0.162738860117 0.000954320489234} Pt15 1.0 15 1
78 {} {0.160923398894 0.412736615597 0.000753117026724} Pt16 1.0 16 1
78 {} {0.744212784765 0.74593515413 0.07981169948} Pt17 1.0 17 1
78 {} {0.744527178957 0.495630040958 0.0798962493094} Pt18 1.0 18 1
78 {} {0.494685287934 0.745951615988 0.0798309553278} Pt19 1.0 19 1
78 {} {-0.00575936554704 0.495772063387 0.0795577166017} Pt20 1.0 20 1
78 {} {0.494649008798 -0.00422037058981 0.079991704552} Pt21 1.0 21 1
78 {} {0.244891584847 0.245794709726 0.0799650619604} Pt22 1.0 22 1
78 {} {0.244656160089 -0.00385770303339 0.0796602750801} Pt23 1.0 23 1
78 {} {-0.00533546890886 0.245710522652 0.0800616562167} Pt24 1.0 24 1
78 {} {0.494938200826 0.495400191887 0.0797778263505} Pt25 1.0 25 1
78 {} {0.244407001875 0.74580794022 0.0796966118005} Pt26 1.0 26 1
78 {} {0.244518619788 0.495549203459 0.0793330969807} Pt27 1.0 27 1
78 {} {-0.00566843168545 0.745819808253 0.0797376590455} Pt28 1.0 28 1
78 {} {0.744621719572 0.245560546181 0.08008825882} Pt29 1.0 29 1
78 {} {0.744239364481 -0.00403174772606 0.080129034869} Pt30 1.0 30 1
78 {} {0.494857986015 0.245604834777 0.0800358643761} Pt31 1.0 31 1
78 {} {-0.00552188045992 -0.00436847678605 0.0803752398336} Pt32 1.0 32 1
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78 {} {0.827586765722 0.578366201769 0.157409573465} Pt36 1.0 36 1
78 {} {0.577878159359 0.0785876145227 0.157937063075} Pt37 1.0 37 1
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78 {} {0.160921980528 0.662754233309 0.234529157012} Pt53 1.0 53 1
78 {} {0.911118916026 0.911652447337 0.237369497633} Pt54 1.0 54 1
78 {} {0.909034546888 0.662656731656 0.235448730271} Pt55 1.0 55 1
78 {} {0.661044958842 0.911724545931 0.237193075711} Pt56 1.0 56 1
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78 {} {0.911165086118 0.411513986018 0.237090498525} Pt58 1.0 58 1
78 {} {0.911734979473 0.161089667197 0.237457146705} Pt59 1.0 59 1
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78 {} {0.161101619483 0.912822825245 0.237210735972} Pt63 1.0 63 1
78 {} {0.661607360873 0.661981905486 0.237208204061} Pt64 1.0 64 1
1 {} {0.53486527206 0.421852997017 0.332116400907} H1 1.0 65 1
1 {} {0.46389802994 0.569181185459 0.300906435507} H2 1.0 66 1
1 {} {0.250020728979 0.500659969991 0.328427451667} H3 1.0 67 1
1 {} {0.106824914522 0.640685196858 0.327030298086} H4 1.0 68 1
8 {} {0.444540544085 0.503278918125 0.318097942358} O1 1.0 69 1
8 {} {0.152382903646 0.543276145066 0.318046071033} O2 1.0 70 1
8 {} {0.586335358174 0.340714009771 0.375252423435} O3 1.0 71 1
8 {} {0.35105026597 0.456032532331 0.401458190507} O4 1.0 72 1
16 {} {0.468853454066 0.473886869643 0.393420039662} 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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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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