iterations/neb0_image03_iter27.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 {} {0.660993468908 0.663078689836 0.000939111576385} Pt1 1.0 1 1
78 {} {0.411099616734 0.912964685476 0.000780219868742} Pt2 1.0 2 1
78 {} {0.411151215835 0.663031391257 0.00104172340061} Pt3 1.0 3 1
78 {} {0.161090324094 0.913065257302 0.000938722049523} Pt4 1.0 4 1
78 {} {0.911181933247 0.412872169364 0.00102896176437} Pt5 1.0 5 1
78 {} {0.911159559224 0.162954466242 0.00101456549092} Pt6 1.0 6 1
78 {} {0.661127234863 0.413013208464 0.000925865413717} Pt7 1.0 7 1
78 {} {0.160989307672 0.163079755779 0.000925809193773} Pt8 1.0 8 1
78 {} {0.911110035149 0.913037647567 0.00111425279211} Pt9 1.0 9 1
78 {} {0.910984429694 0.663022269926 0.000988802814872} Pt10 1.0 10 1
78 {} {0.661019369677 0.912976345801 0.000957125622257} Pt11 1.0 11 1
78 {} {0.161126177803 0.662985168026 0.00103607162697} Pt12 1.0 12 1
78 {} {0.661167324815 0.162890839827 0.000980590420738} Pt13 1.0 13 1
78 {} {0.411146182006 0.412966673536 0.00106221726557} Pt14 1.0 14 1
78 {} {0.411095780165 0.162963337988 0.00102980765672} Pt15 1.0 15 1
78 {} {0.161108082915 0.412926403337 0.00100030864269} Pt16 1.0 16 1
78 {} {0.744488785529 0.746033545356 0.0799959574003} Pt17 1.0 17 1
78 {} {0.74455651994 0.496083481079 0.0800087397338} Pt18 1.0 18 1
78 {} {0.494472282786 0.746250342559 0.0801032997203} Pt19 1.0 19 1
78 {} {-0.00515462098332 0.496056155136 0.0801108078439} Pt20 1.0 20 1
78 {} {0.49443764592 -0.00392528819608 0.0800147232336} Pt21 1.0 21 1
78 {} {0.244597852052 0.246425730641 0.0801806645748} Pt22 1.0 22 1
78 {} {0.244627244676 -0.00372130037786 0.0798325875345} Pt23 1.0 23 1
78 {} {-0.00500745458824 0.246445711245 0.0802537061484} Pt24 1.0 24 1
78 {} {0.494211586681 0.496314811511 0.0801238893275} Pt25 1.0 25 1
78 {} {0.244593557053 0.745890280619 0.0801494304267} Pt26 1.0 26 1
78 {} {0.244461500709 0.496087635803 0.0801737739927} Pt27 1.0 27 1
78 {} {-0.00515276926232 0.745650791974 0.080110868987} Pt28 1.0 28 1
78 {} {0.744613769144 0.246143174887 0.0800356899995} Pt29 1.0 29 1
78 {} {0.744462978302 -0.00385984415649 0.0801091218013} Pt30 1.0 30 1
78 {} {0.494090210194 0.24628208063 0.0801339122661} Pt31 1.0 31 1
78 {} {-0.00506227125105 -0.00446047322191 0.080249587496} Pt32 1.0 32 1
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78 {} {0.0779822939234 0.578949168553 0.157445689179} Pt34 1.0 34 1
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78 {} {0.827836507854 0.578565252176 0.157513403243} Pt36 1.0 36 1
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78 {} {0.578132399992 0.828824334385 0.157641666974} Pt38 1.0 38 1
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78 {} {0.910863708486 0.912335506293 0.236735574858} Pt54 1.0 54 1
78 {} {0.909173483896 0.662798317192 0.235589978785} Pt55 1.0 55 1
78 {} {0.661359700588 0.911862926564 0.236574343588} Pt56 1.0 56 1
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78 {} {0.910884556664 0.411381950602 0.236644247555} Pt58 1.0 58 1
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1 {} {0.559617133241 0.372916136751 0.324614703996} H1 1.0 65 1
1 {} {0.450912204799 0.574119325926 0.309030959289} H2 1.0 66 1
1 {} {0.25341951114 0.495025379445 0.325643882609} H3 1.0 67 1
1 {} {0.113604258166 0.633730336505 0.324007294781} H4 1.0 68 1
8 {} {0.433822643902 0.501610156184 0.322438288565} O1 1.0 69 1
8 {} {0.157126491828 0.536558509232 0.314654861664} O2 1.0 70 1
8 {} {0.590754171853 0.359783201164 0.374548633136} O3 1.0 71 1
8 {} {0.331466028215 0.47952441338 0.3955231538} O4 1.0 72 1
16 {} {0.455524563269 0.492093563903 0.388501539115} 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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