./iterations/neb0_image05_iter23.sci output for 564: 4940072_SO2_t_3991047

Status: running

#MD System 2.0

@Title neb0_image05

@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 {} {0.658106069765 0.660933671722 0.00170922853875} Pt1 1.0 1 1
78 {} {0.408121114804 0.91112400776 0.00169438981516} Pt2 1.0 2 1
78 {} {0.408237465772 0.661010477796 0.00195512173644} Pt3 1.0 3 1
78 {} {0.158135430559 0.911078254062 0.00195923833935} Pt4 1.0 4 1
78 {} {0.908036054729 0.410906602195 0.00170790432066} Pt5 1.0 5 1
78 {} {0.908054858911 0.161174540668 0.00168047073375} Pt6 1.0 6 1
78 {} {0.6583104312 0.410958306502 0.00175889381868} Pt7 1.0 7 1
78 {} {0.158001564342 0.161087166843 0.00157498629668} Pt8 1.0 8 1
78 {} {0.908114448204 0.911095276021 0.00197476891297} Pt9 1.0 9 1
78 {} {0.907978769989 0.661034071801 0.00185882032536} Pt10 1.0 10 1
78 {} {0.658000503659 0.911022773939 0.00185054286291} Pt11 1.0 11 1
78 {} {0.158190504562 0.661003046931 0.00185429795236} Pt12 1.0 12 1
78 {} {0.65820800421 0.161053355977 0.00174450773698} Pt13 1.0 13 1
78 {} {0.40825827802 0.410976586313 0.00198982240941} Pt14 1.0 14 1
78 {} {0.408109412135 0.160952010368 0.00187131286204} Pt15 1.0 15 1
78 {} {0.158161762648 0.410836049267 0.00187245748868} Pt16 1.0 16 1
78 {} {0.741518786633 0.74414013651 0.0809147094011} Pt17 1.0 17 1
78 {} {0.741533912616 0.493999481797 0.0809339691834} Pt18 1.0 18 1
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78 {} {-0.00822122386172 0.494211051945 0.0808057917485} Pt20 1.0 20 1
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78 {} {-0.00828321461151 0.243922326207 0.0808114371971} Pt24 1.0 24 1
78 {} {0.490771528008 0.494524064306 0.0812374672623} Pt25 1.0 25 1
78 {} {0.24126868315 0.743663706178 0.0814367475663} Pt26 1.0 26 1
78 {} {0.241402881048 0.494315207108 0.0812925268456} Pt27 1.0 27 1
78 {} {-0.00788941748802 0.743749929869 0.0812643196979} Pt28 1.0 28 1
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78 {} {0.658522559556 0.658978486195 0.237587497449} Pt64 1.0 64 1
1 {} {0.625187787599 0.335726130328 0.316929525735} H1 1.0 65 1
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1 {} {0.139063947368 0.698153345025 0.326637739} H4 1.0 68 1
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8 {} {0.622895464895 0.339930285752 0.353431456644} O3 1.0 71 1
8 {} {0.374116618866 0.423402921545 0.354819444056} O4 1.0 72 1
16 {} {0.477269655817 0.458857090997 0.372574889697} 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} {11.0868983636 11.0868983636 29.0524132727 90 90 60.0000032727} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868983636 0 0} {5.54344863338 9.60153594873 0} {0 0 29.0524132727}} {{0.0901965515697 0 0} {-0.0520749964593 0.104150003222 0} {0 0 0.0344205484967}}
@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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