./iterations/neb0_image03_iter34.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
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78 {} {0.411066682915 0.912984330304 0.000715522001023} Pt2 1.0 2 1
78 {} {0.411122438829 0.663100110837 0.00103038826859} Pt3 1.0 3 1
78 {} {0.161040035667 0.913045093448 0.000955596505086} Pt4 1.0 4 1
78 {} {0.911129724268 0.412905564885 0.00103535314834} Pt5 1.0 5 1
78 {} {0.911213139074 0.162903315844 0.00109025982093} Pt6 1.0 6 1
78 {} {0.661059933552 0.41306102216 0.000938134473562} Pt7 1.0 7 1
78 {} {0.161011932073 0.163116283322 0.000907015767484} Pt8 1.0 8 1
78 {} {0.911092531391 0.913026520859 0.00115426620832} Pt9 1.0 9 1
78 {} {0.910889942717 0.663050918922 0.000952402454338} Pt10 1.0 10 1
78 {} {0.660961656915 0.913000849454 0.000935118872543} Pt11 1.0 11 1
78 {} {0.161124127863 0.663016773851 0.00101899428812} Pt12 1.0 12 1
78 {} {0.661100655085 0.16290986797 0.00100617165428} Pt13 1.0 13 1
78 {} {0.411155614694 0.412953589078 0.00106567508414} Pt14 1.0 14 1
78 {} {0.411027271797 0.162914097831 0.00101444863525} Pt15 1.0 15 1
78 {} {0.161086612325 0.412897587055 0.000985714362306} Pt16 1.0 16 1
78 {} {0.744455828049 0.746018936897 0.0799180585327} Pt17 1.0 17 1
78 {} {0.744461467712 0.49596255569 0.0799940922927} Pt18 1.0 18 1
78 {} {0.494501559531 0.74617177539 0.0800080008302} Pt19 1.0 19 1
78 {} {-0.00529747731967 0.495963430386 0.0799535287446} Pt20 1.0 20 1
78 {} {0.494514801955 -0.00396262473554 0.0799528245144} Pt21 1.0 21 1
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78 {} {0.244634027701 -0.00379452153616 0.0797685493557} Pt23 1.0 23 1
78 {} {-0.00500982326667 0.246267688897 0.0801752482794} Pt24 1.0 24 1
78 {} {0.494462897671 0.496083802611 0.0800820495161} Pt25 1.0 25 1
78 {} {0.244658708522 0.745862577669 0.0800415073437} Pt26 1.0 26 1
78 {} {0.244614487294 0.4959264608 0.0799524402464} Pt27 1.0 27 1
78 {} {-0.00529944245878 0.745760065052 0.0799674981754} Pt28 1.0 28 1
78 {} {0.744601362678 0.246092042987 0.0800503537317} Pt29 1.0 29 1
78 {} {0.744376582493 -0.00381376602843 0.0800878330551} Pt30 1.0 30 1
78 {} {0.494342582305 0.246129155327 0.0800971071141} Pt31 1.0 31 1
78 {} {-0.00511569012221 -0.00441993220946 0.0802393140215} Pt32 1.0 32 1
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78 {} {0.161850238648 0.160679641508 0.236759703055} Pt57 1.0 57 1
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1 {} {0.546219081972 0.392203458476 0.330120117351} H1 1.0 65 1
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1 {} {0.111057955031 0.635400232659 0.324480795097} H4 1.0 68 1
8 {} {0.442321239001 0.495781313844 0.319883497263} O1 1.0 69 1
8 {} {0.156703996894 0.536962573371 0.315438049017} O2 1.0 70 1
8 {} {0.586746602159 0.354084544317 0.373839058015} O3 1.0 71 1
8 {} {0.341019982978 0.471016814917 0.398455037311} O4 1.0 72 1
16 {} {0.457336547527 0.489758143807 0.38535765567} 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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	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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