iterations/neb0_image01_iter39.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 {} {0.664065062961 0.66520922728 -5.38830537896e-05} Pt1 1.0 1 1
78 {} {0.414295768912 0.914970251142 -0.000150287649592} Pt2 1.0 2 1
78 {} {0.414281449953 0.665261693628 1.5087788349e-07} Pt3 1.0 3 1
78 {} {0.164211465372 0.915171158267 -0.000234932347863} Pt4 1.0 4 1
78 {} {0.914342927803 0.414988790347 0.000108556239403} Pt5 1.0 5 1
78 {} {0.914179215117 0.165182445266 -9.47543171269e-05} Pt6 1.0 6 1
78 {} {0.664330232493 0.415034197508 -0.000169712751876} Pt7 1.0 7 1
78 {} {0.164165908328 0.165294538111 0.000106578247969} Pt8 1.0 8 1
78 {} {0.914111249876 0.915277404818 -0.000146517515648} Pt9 1.0 9 1
78 {} {0.914076712167 0.665149422616 1.47352017892e-05} Pt10 1.0 10 1
78 {} {0.664233687065 0.915095314059 -0.000163074770736} Pt11 1.0 11 1
78 {} {0.164235567717 0.665220431083 2.25256610564e-05} Pt12 1.0 12 1
78 {} {0.664431482607 0.165003722156 -0.000104929229559} Pt13 1.0 13 1
78 {} {0.414297486017 0.415057482024 -1.20389836597e-05} Pt14 1.0 14 1
78 {} {0.414224138483 0.164987057444 6.88414703299e-05} Pt15 1.0 15 1
78 {} {0.164158813181 0.415040736435 2.27891041283e-05} Pt16 1.0 16 1
78 {} {0.747728181447 0.748049124843 0.0788858115506} Pt17 1.0 17 1
78 {} {0.747809888359 0.498262274891 0.078869587807} Pt18 1.0 18 1
78 {} {0.497785236854 0.748211101476 0.0790723816593} Pt19 1.0 19 1
78 {} {-0.00181026110685 0.497928730513 0.0793010848018} Pt20 1.0 20 1
78 {} {0.497589531144 -0.0017742197561 0.0788813258127} Pt21 1.0 21 1
78 {} {0.247553918586 0.248760631307 0.0794381361903} Pt22 1.0 22 1
78 {} {0.24785778117 -0.00157949334048 0.0787783763678} Pt23 1.0 23 1
78 {} {-0.00155160312508 0.24881207486 0.0793104022505} Pt24 1.0 24 1
78 {} {0.497792111891 0.498210507564 0.0788021863805} Pt25 1.0 25 1
78 {} {0.247828371151 0.748285642056 0.0788538070182} Pt26 1.0 26 1
78 {} {0.247638356806 0.498075205514 0.0789861985789} Pt27 1.0 27 1
78 {} {-0.00221430900408 0.747892083132 0.0787751327702} Pt28 1.0 28 1
78 {} {0.74789057499 0.248324124774 0.07892556213} Pt29 1.0 29 1
78 {} {0.747564693122 -0.00154040564324 0.0788702319244} Pt30 1.0 30 1
78 {} {0.497138315627 0.248424458744 0.0789060380619} Pt31 1.0 31 1
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78 {} {0.164425433675 0.667327352823 0.2346239869} Pt53 1.0 53 1
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78 {} {0.912660270916 0.66598264247 0.235231739055} Pt55 1.0 55 1
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78 {} {0.165362418622 0.162526160808 0.235972739565} Pt57 1.0 57 1
78 {} {0.913501235887 0.414062941475 0.235943411819} Pt58 1.0 58 1
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78 {} {0.664607869699 0.663990187319 0.235899900557} Pt64 1.0 64 1
1 {} {0.505666246863 0.366357900077 0.322706728541} H1 1.0 65 1
1 {} {0.41819296735 0.530045873508 0.3155578478} H2 1.0 66 1
1 {} {0.25293923341 0.456591612721 0.321474689275} H3 1.0 67 1
1 {} {0.0942269961215 0.562574369208 0.32010025396} H4 1.0 68 1
8 {} {0.410820944 0.446360185431 0.323412803871} O1 1.0 69 1
8 {} {0.160835334172 0.462885649278 0.317426539672} O2 1.0 70 1
8 {} {0.563531300877 0.446582589357 0.400504007073} O3 1.0 71 1
8 {} {0.301765758037 0.575685984132 0.411759380006} O4 1.0 72 1
16 {} {0.435031977653 0.446486857372 0.411168356353} 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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