./iterations/neb0_image03_iter52.sci output for 564: 4940072_SO2_t_3991047

Status: running

#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
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78 {} {0.411018489439 0.912930455741 0.00066973479587} Pt2 1.0 2 1
78 {} {0.41098236454 0.663103941427 0.000912122292427} Pt3 1.0 3 1
78 {} {0.160786289555 0.912946838432 0.00101239298401} Pt4 1.0 4 1
78 {} {0.910679691766 0.413000738084 0.000942335375296} Pt5 1.0 5 1
78 {} {0.911096314449 0.162740576358 0.00127198562672} Pt6 1.0 6 1
78 {} {0.660903933515 0.412957425443 0.000996168567982} Pt7 1.0 7 1
78 {} {0.160999702881 0.163053109924 0.000915816563143} Pt8 1.0 8 1
78 {} {0.910782204749 0.913011553509 0.00115956019587} Pt9 1.0 9 1
78 {} {0.910506653122 0.663113821962 0.000723943936021} Pt10 1.0 10 1
78 {} {0.660717700682 0.912969585146 0.000851821109295} Pt11 1.0 11 1
78 {} {0.160924750021 0.663021860627 0.000756301541938} Pt12 1.0 12 1
78 {} {0.660889292838 0.162823011097 0.00108505434577} Pt13 1.0 13 1
78 {} {0.411202894351 0.412732839141 0.000935176993572} Pt14 1.0 14 1
78 {} {0.410939700514 0.162743912541 0.000956872181468} Pt15 1.0 15 1
78 {} {0.160923547424 0.412745017234 0.000754686323432} Pt16 1.0 16 1
78 {} {0.744230506662 0.745936765814 0.079817161226} Pt17 1.0 17 1
78 {} {0.744538293576 0.495637741066 0.0798943633908} Pt18 1.0 18 1
78 {} {0.494671217364 0.745964942741 0.0798277251081} Pt19 1.0 19 1
78 {} {-0.00575033066249 0.495783181303 0.0795625574443} Pt20 1.0 20 1
78 {} {0.494644156385 -0.00421795092735 0.079990562507} Pt21 1.0 21 1
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78 {} {-0.00532095139927 0.245718342709 0.0800604333545} Pt24 1.0 24 1
78 {} {0.494904866851 0.495436634084 0.0797707468938} Pt25 1.0 25 1
78 {} {0.244398588716 0.745820476482 0.0796975779983} Pt26 1.0 26 1
78 {} {0.244503645706 0.495564676222 0.0793424620925} Pt27 1.0 27 1
78 {} {-0.00566634462395 0.745819463556 0.0797409294302} Pt28 1.0 28 1
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78 {} {0.744251713001 -0.00404717035279 0.0801264402697} Pt30 1.0 30 1
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78 {} {0.661053538077 0.911735329431 0.237178106054} Pt56 1.0 56 1
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1 {} {0.535215499667 0.420806758765 0.331675126736} H1 1.0 65 1
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1 {} {0.107018862793 0.640600755 0.327014512396} H4 1.0 68 1
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8 {} {0.587322692591 0.340975303691 0.375303144119} O3 1.0 71 1
8 {} {0.350166076514 0.457043378241 0.40135848831} O4 1.0 72 1
16 {} {0.468279035624 0.473420183554 0.393227817439} 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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	CellOffset2	int	{{0 0 0}}
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@end
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