./iterations/neb0_image02_iter61.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.411259510207 0.913117552613 0.000393286390318} Pt2 1.0 2 1
78 {} {0.411284902853 0.663232746233 0.000509599532602} Pt3 1.0 3 1
78 {} {0.160977792843 0.91331964008 0.000556446034768} Pt4 1.0 4 1
78 {} {0.911188623585 0.413028373271 0.000710819076823} Pt5 1.0 5 1
78 {} {0.911511584282 0.162871115572 0.000939413878414} Pt6 1.0 6 1
78 {} {0.661397824885 0.412974350107 0.000633409922519} Pt7 1.0 7 1
78 {} {0.161432317197 0.163271411474 0.000879287518756} Pt8 1.0 8 1
78 {} {0.910978850155 0.913125187054 0.000657364573406} Pt9 1.0 9 1
78 {} {0.910805485586 0.663181503227 0.000459215071975} Pt10 1.0 10 1
78 {} {0.661151914971 0.912942181571 0.000602232572623} Pt11 1.0 11 1
78 {} {0.160916788083 0.663212023654 0.000291994768743} Pt12 1.0 12 1
78 {} {0.661370463079 0.162600075602 0.000795259528385} Pt13 1.0 13 1
78 {} {0.411412333082 0.412794391155 0.000468584463611} Pt14 1.0 14 1
78 {} {0.411236853264 0.16295828733 0.00100146869008} Pt15 1.0 15 1
78 {} {0.161267853256 0.412813811431 0.000776842851067} Pt16 1.0 16 1
78 {} {0.744721332711 0.746094947768 0.0797282737606} Pt17 1.0 17 1
78 {} {0.745280699817 0.495917023855 0.079573497699} Pt18 1.0 18 1
78 {} {0.494937750095 0.74639983759 0.0795027421136} Pt19 1.0 19 1
78 {} {-0.00514488866127 0.496086718666 0.079564711935} Pt20 1.0 20 1
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78 {} {0.24487304606 -0.00302028667543 0.0794565426177} Pt23 1.0 23 1
78 {} {-0.00421272836108 0.24632229011 0.0799888630903} Pt24 1.0 24 1
78 {} {0.495232694371 0.495778833835 0.0792078893939} Pt25 1.0 25 1
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78 {} {-0.00545677177891 0.746029129115 0.0793064225687} Pt28 1.0 28 1
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1 {} {0.542573850415 0.400617753172 0.318600627046} H1 1.0 65 1
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1 {} {0.105322187441 0.624777519174 0.322194527193} H4 1.0 68 1
8 {} {0.444256754775 0.467346436898 0.311341984562} O1 1.0 69 1
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8 {} {0.588503409437 0.401716096344 0.38741880708} O3 1.0 71 1
8 {} {0.335355390249 0.530152967276 0.404771651074} O4 1.0 72 1
16 {} {0.468018517028 0.40150338367 0.407526508111} 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} {11.0868992727 11.0868992727 29.0524114545 90 90 60.0000014545} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868992727 0 0} {5.54344939261 9.60153656011 0} {0 0 29.0524114545}} {{0.0901965441737 0 0} {-0.0520749960056 0.104149996591 0} {0 0 0.0344205506509}}
@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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