iterations/neb0_image01_iter42.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.6639976856 0.665171326594 -6.89059436738e-05} Pt1 1.0 1 1
78 {} {0.414233159646 0.91493321574 -0.000174367803432} Pt2 1.0 2 1
78 {} {0.414227374423 0.665235874854 -1.55136566976e-05} Pt3 1.0 3 1
78 {} {0.164146869577 0.915144214522 -0.000262883982263} Pt4 1.0 4 1
78 {} {0.914280394154 0.414955211204 0.000115755952946} Pt5 1.0 5 1
78 {} {0.914110620197 0.165162184002 -0.00010203012347} Pt6 1.0 6 1
78 {} {0.664278830244 0.414995994178 -0.000188534287915} Pt7 1.0 7 1
78 {} {0.164116809967 0.165271390056 0.000124789404254} Pt8 1.0 8 1
78 {} {0.914026845315 0.915256792579 -0.000184832072673} Pt9 1.0 9 1
78 {} {0.914004106709 0.665101031195 1.77766919109e-06} Pt10 1.0 10 1
78 {} {0.664171238369 0.915052679105 -0.000187524817721} Pt11 1.0 11 1
78 {} {0.164158385698 0.665194105893 -5.5526278203e-06} Pt12 1.0 12 1
78 {} {0.664383587093 0.164955007315 -0.00011996716896} Pt13 1.0 13 1
78 {} {0.414239954172 0.415003806186 -4.51830373577e-05} Pt14 1.0 14 1
78 {} {0.414145623348 0.164942565831 7.17922205408e-05} Pt15 1.0 15 1
78 {} {0.16408749102 0.414986658164 3.70718279442e-05} Pt16 1.0 16 1
78 {} {0.747669597863 0.74799754897 0.0788916518457} Pt17 1.0 17 1
78 {} {0.747761883208 0.498219576473 0.0788874922245} Pt18 1.0 18 1
78 {} {0.497749003414 0.748165932855 0.0790832770867} Pt19 1.0 19 1
78 {} {-0.00184344453679 0.497874593371 0.0793471649551} Pt20 1.0 20 1
78 {} {0.497543188385 -0.00183762856348 0.0788930517177} Pt21 1.0 21 1
78 {} {0.247516068672 0.248731517341 0.0795065930893} Pt22 1.0 22 1
78 {} {0.247834511493 -0.00162902105603 0.0787894460456} Pt23 1.0 23 1
78 {} {-0.00157130098972 0.248781705362 0.0793461147497} Pt24 1.0 24 1
78 {} {0.497777114993 0.498137930173 0.0787818680058} Pt25 1.0 25 1
78 {} {0.2477665903 0.748273013597 0.0788289960071} Pt26 1.0 26 1
78 {} {0.247592275887 0.498024792086 0.078984847946} Pt27 1.0 27 1
78 {} {-0.00228547807203 0.747860785014 0.0787655008724} Pt28 1.0 28 1
78 {} {0.747864191577 0.248280898245 0.07893129413} Pt29 1.0 29 1
78 {} {0.74750401339 -0.00156781243126 0.0788739116013} Pt30 1.0 30 1
78 {} {0.497088373279 0.248362288717 0.0789120694233} Pt31 1.0 31 1
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78 {} {0.330221763717 0.331544409524 0.157116616382} Pt33 1.0 33 1
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78 {} {0.664879014394 0.913900034027 0.235817716886} Pt56 1.0 56 1
78 {} {0.165256071348 0.162600393805 0.236085504207} Pt57 1.0 57 1
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78 {} {0.664558147622 0.664025402307 0.235955532157} Pt64 1.0 64 1
1 {} {0.507122402713 0.36659092249 0.321963031366} H1 1.0 65 1
1 {} {0.419004234816 0.529833109844 0.315346075072} H2 1.0 66 1
1 {} {0.252644020119 0.456759426662 0.321271465629} H3 1.0 67 1
1 {} {0.0938486319864 0.563557607493 0.319883086014} H4 1.0 68 1
8 {} {0.412509365425 0.445852937314 0.322961327422} O1 1.0 69 1
8 {} {0.160334635381 0.463185542963 0.317666138388} O2 1.0 70 1
8 {} {0.563378747711 0.446630012858 0.400992597815} O3 1.0 71 1
8 {} {0.303036330765 0.575281841745 0.41178938181} O4 1.0 72 1
16 {} {0.435974302493 0.446306426184 0.411541349644} 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} {11.0868996364 11.0868996364 29.0524107273 90 90 60.0000007273} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868996364 0 0} {5.54344969631 9.60153680466 0} {0 0 29.0524107273}} {{0.0901965412149 0 0} {-0.0520749958239 0.104149993938 0} {0 0 0.0344205515125}}
@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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