./iterations/neb0_image04_iter32.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 {} {0.410316173339 0.912596487733 0.00100188338389} Pt2 1.0 2 1
78 {} {0.410391294487 0.662551791476 0.00127950841727} Pt3 1.0 3 1
78 {} {0.160250934395 0.912551714907 0.001297375417} Pt4 1.0 4 1
78 {} {0.910256484817 0.412419525863 0.0012088882174} Pt5 1.0 5 1
78 {} {0.910415625933 0.162443104042 0.00118325532494} Pt6 1.0 6 1
78 {} {0.660336504245 0.412557491826 0.00115624841491} Pt7 1.0 7 1
78 {} {0.160162032408 0.162569432906 0.00095499201271} Pt8 1.0 8 1
78 {} {0.910340283778 0.91255622604 0.00141854938636} Pt9 1.0 9 1
78 {} {0.910122644208 0.662592121888 0.0011778474007} Pt10 1.0 10 1
78 {} {0.660128442985 0.912572415589 0.00119383647668} Pt11 1.0 11 1
78 {} {0.1603804541 0.662464154315 0.00121660481903} Pt12 1.0 12 1
78 {} {0.660306567822 0.162476821046 0.00115965240433} Pt13 1.0 13 1
78 {} {0.410403773944 0.412493345492 0.00136250438079} Pt14 1.0 14 1
78 {} {0.410328633125 0.162422996253 0.00122564030046} Pt15 1.0 15 1
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78 {} {0.743677634108 0.745558354821 0.0801565695826} Pt17 1.0 17 1
78 {} {0.743603871455 0.495497377848 0.0802673469304} Pt18 1.0 18 1
78 {} {0.493476521074 0.745820486115 0.0802379012712} Pt19 1.0 19 1
78 {} {-0.00618781876333 0.495587301382 0.0800583484961} Pt20 1.0 20 1
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78 {} {-0.00598063451488 0.245406631339 0.0802641652316} Pt24 1.0 24 1
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78 {} {-0.00582416206748 0.745240507456 0.0804066884498} Pt28 1.0 28 1
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1 {} {0.603813203472 0.338278977234 0.32571548536} H1 1.0 65 1
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1 {} {0.116177821537 0.656515382877 0.327101500884} H4 1.0 68 1
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8 {} {0.346490066105 0.44650280532 0.381336975376} O4 1.0 72 1
16 {} {0.458351202524 0.481182003531 0.381665505421} 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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