iterations/neb0_image04_iter43.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#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
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78 {} {0.410374684588 0.912753284105 0.000898990197652} Pt2 1.0 2 1
78 {} {0.410441771731 0.662736881441 0.00124694697745} Pt3 1.0 3 1
78 {} {0.160323088671 0.91265184738 0.0013406823059} Pt4 1.0 4 1
78 {} {0.910225125248 0.412553219417 0.00113557855601} Pt5 1.0 5 1
78 {} {0.910572891743 0.162459054303 0.00123135181603} Pt6 1.0 6 1
78 {} {0.660398693306 0.412699214477 0.00116524109971} Pt7 1.0 7 1
78 {} {0.16032323008 0.162593419922 0.000855307136628} Pt8 1.0 8 1
78 {} {0.910434484764 0.912684100026 0.00148665191309} Pt9 1.0 9 1
78 {} {0.910114538745 0.66279591624 0.00107962615428} Pt10 1.0 10 1
78 {} {0.660185856624 0.912707219529 0.00113075520574} Pt11 1.0 11 1
78 {} {0.160463958289 0.662648512103 0.00120043781029} Pt12 1.0 12 1
78 {} {0.660384287505 0.162577992554 0.00116673187052} Pt13 1.0 13 1
78 {} {0.410570960815 0.412579042019 0.00131995752358} Pt14 1.0 14 1
78 {} {0.410435357031 0.162479887556 0.00114851963799} Pt15 1.0 15 1
78 {} {0.160435732948 0.412508120317 0.00108109016648} Pt16 1.0 16 1
78 {} {0.743704723062 0.745647001758 0.0800258754677} Pt17 1.0 17 1
78 {} {0.743582308246 0.495477327554 0.0802186413559} Pt18 1.0 18 1
78 {} {0.493628245717 0.745891411673 0.0801056733227} Pt19 1.0 19 1
78 {} {-0.00627265307748 0.495637436154 0.0797827259024} Pt20 1.0 20 1
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78 {} {0.244100900384 -0.00447685934399 0.0799877821055} Pt23 1.0 23 1
78 {} {-0.0059313009864 0.245085027472 0.080078696371} Pt24 1.0 24 1
78 {} {0.493746373017 0.495764294592 0.0803105865233} Pt25 1.0 25 1
78 {} {0.243779091195 0.745399027931 0.080422871901} Pt26 1.0 26 1
78 {} {0.243947610998 0.495540839654 0.0800717291154} Pt27 1.0 27 1
78 {} {-0.00579804309827 0.745366071903 0.0803069508115} Pt28 1.0 28 1
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78 {} {0.660324644351 0.911328932549 0.237042889779} Pt56 1.0 56 1
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78 {} {0.6605546045 0.66068902886 0.237112210984} Pt64 1.0 64 1
1 {} {0.59586653424 0.343930543711 0.326436092648} H1 1.0 65 1
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1 {} {0.112791158791 0.656702853967 0.328995150773} H4 1.0 68 1
8 {} {0.427728091385 0.591161379885 0.342112366501} O1 1.0 69 1
8 {} {0.155337993292 0.567859405029 0.31182544362} O2 1.0 70 1
8 {} {0.597272932937 0.34428735745 0.361552125005} O3 1.0 71 1
8 {} {0.3448684913 0.451074147101 0.381258907661} O4 1.0 72 1
16 {} {0.460664289522 0.478709925852 0.379868624128} 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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	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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