./iterations/neb0_image05_iter39.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 {} {0.658118635372 0.660987533613 0.00170151300018} Pt1 1.0 1 1
78 {} {0.408135945843 0.91121628325 0.00165989556609} Pt2 1.0 2 1
78 {} {0.408217411395 0.661123675348 0.00206822946475} Pt3 1.0 3 1
78 {} {0.158163973998 0.911084904597 0.00208951820888} Pt4 1.0 4 1
78 {} {0.908042280489 0.41097702362 0.00164604262528} Pt5 1.0 5 1
78 {} {0.908119873812 0.161199052018 0.00170478834} Pt6 1.0 6 1
78 {} {0.658285755571 0.41107015262 0.00180008914196} Pt7 1.0 7 1
78 {} {0.158050205012 0.161167525316 0.00148528998483} Pt8 1.0 8 1
78 {} {0.908237633595 0.911132953812 0.00211771596798} Pt9 1.0 9 1
78 {} {0.908006681712 0.661184602022 0.0018627548606} Pt10 1.0 10 1
78 {} {0.658021516139 0.911123756437 0.00187048957578} Pt11 1.0 11 1
78 {} {0.158244754103 0.661103589644 0.002014291658} Pt12 1.0 12 1
78 {} {0.658221180285 0.161134113852 0.00177238742989} Pt13 1.0 13 1
78 {} {0.408302540711 0.411106253851 0.00208325364017} Pt14 1.0 14 1
78 {} {0.408181723981 0.161011256439 0.00187385150753} Pt15 1.0 15 1
78 {} {0.1582435018 0.410941818204 0.00184745586525} Pt16 1.0 16 1
78 {} {0.741550228134 0.744122932753 0.0806981576637} Pt17 1.0 17 1
78 {} {0.741453993279 0.493962741025 0.0807716626039} Pt18 1.0 18 1
78 {} {0.491229719611 0.744501979942 0.0807448383784} Pt19 1.0 19 1
78 {} {-0.0083683659588 0.494179926415 0.0804974456966} Pt20 1.0 20 1
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78 {} {0.241698215666 0.244048037392 0.0806381910634} Pt22 1.0 22 1
78 {} {0.241714158982 -0.0058841583077 0.0805977092613} Pt23 1.0 23 1
78 {} {-0.00837012981101 0.243684556274 0.080554871339} Pt24 1.0 24 1
78 {} {0.490987532438 0.494551829299 0.081117129175} Pt25 1.0 25 1
78 {} {0.241297330399 0.743818958634 0.081464620575} Pt26 1.0 26 1
78 {} {0.241512337304 0.494300882496 0.081058122337} Pt27 1.0 27 1
78 {} {-0.00792875856229 0.743885177419 0.0811902341213} Pt28 1.0 28 1
78 {} {0.741736060284 0.2439362385 0.0807565951026} Pt29 1.0 29 1
78 {} {0.741557311182 -0.00607504998836 0.0808162860838} Pt30 1.0 30 1
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78 {} {0.074985721353 0.57637736395 0.158550331764} Pt34 1.0 34 1
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78 {} {0.906926400437 0.910833105515 0.237641731841} Pt54 1.0 54 1
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78 {} {0.657967319162 0.909680713424 0.237588182386} Pt56 1.0 56 1
78 {} {0.158726338546 0.158432034592 0.237561988121} Pt57 1.0 57 1
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78 {} {0.908554479883 0.159364732948 0.237800495788} Pt59 1.0 59 1
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78 {} {0.658275124474 0.65899810266 0.237739119777} Pt64 1.0 64 1
1 {} {0.624680053868 0.33464086386 0.317813830324} H1 1.0 65 1
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1 {} {0.138185371224 0.699268541341 0.327901030735} H4 1.0 68 1
8 {} {0.454960770083 0.595804847271 0.346550887492} O1 1.0 69 1
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8 {} {0.626926192301 0.339717595937 0.352554143332} O3 1.0 71 1
8 {} {0.370492758386 0.428087356617 0.354644657638} O4 1.0 72 1
16 {} {0.478488628447 0.456918014191 0.372499385622} 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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	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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