./iterations/neb0_image04_iter52.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 {} {0.410522220752 0.912973697 0.000706992213478} Pt2 1.0 2 1
78 {} {0.410566125864 0.663009597348 0.0011232162327} Pt3 1.0 3 1
78 {} {0.160495778293 0.91283373746 0.0013253953204} Pt4 1.0 4 1
78 {} {0.910230804835 0.412768423412 0.000952136128937} Pt5 1.0 5 1
78 {} {0.910773774384 0.162528518766 0.00120923501092} Pt6 1.0 6 1
78 {} {0.660565775042 0.412887779782 0.00109986524653} Pt7 1.0 7 1
78 {} {0.160588505771 0.162646302989 0.000675343832515} Pt8 1.0 8 1
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78 {} {0.910172140751 0.663098102576 0.000870863371596} Pt10 1.0 10 1
78 {} {0.660312902824 0.912911246359 0.000977085779662} Pt11 1.0 11 1
78 {} {0.16059283323 0.662944156455 0.00107781746417} Pt12 1.0 12 1
78 {} {0.660580202456 0.162728145049 0.00109888157431} Pt13 1.0 13 1
78 {} {0.410842638538 0.412721591042 0.0011550575651} Pt14 1.0 14 1
78 {} {0.410648909913 0.162595031907 0.000969030404929} Pt15 1.0 15 1
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78 {} {-0.00624791368108 0.495647979013 0.0794572020541} Pt20 1.0 20 1
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78 {} {-0.00573635171991 0.244770909036 0.0798913398022} Pt24 1.0 24 1
78 {} {0.494165750153 0.495688352409 0.0801491827249} Pt25 1.0 25 1
78 {} {0.24401701393 0.745416936637 0.0803218146669} Pt26 1.0 26 1
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78 {} {-0.00567698985999 0.745442658502 0.0801965284699} Pt28 1.0 28 1
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1 {} {0.585453900107 0.351020826259 0.327551544005} H1 1.0 65 1
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8 {} {0.430490512825 0.585825326833 0.34019811429} O1 1.0 69 1
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16 {} {0.460620111129 0.477319444688 0.38201842179} 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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