iterations/neb0_image05_iter32.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#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
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78 {} {0.408137062061 0.911179367649 0.00166765562377} Pt2 1.0 2 1
78 {} {0.408243478778 0.661061522484 0.0020025185067} Pt3 1.0 3 1
78 {} {0.158152768047 0.911085848256 0.00201571883232} Pt4 1.0 4 1
78 {} {0.908048970238 0.410944781078 0.00167671683263} Pt5 1.0 5 1
78 {} {0.908087274565 0.161199171987 0.00168365327496} Pt6 1.0 6 1
78 {} {0.658305266703 0.41101685923 0.00177175897199} Pt7 1.0 7 1
78 {} {0.158029426151 0.161136818715 0.00152312275911} Pt8 1.0 8 1
78 {} {0.908184526515 0.911117715014 0.00203911684566} Pt9 1.0 9 1
78 {} {0.907995694006 0.6611104776 0.00185751705374} Pt10 1.0 10 1
78 {} {0.658012663148 0.911079230472 0.00185534454255} Pt11 1.0 11 1
78 {} {0.158228565177 0.661044695681 0.00191864356933} Pt12 1.0 12 1
78 {} {0.658218281294 0.161102609254 0.00175132922186} Pt13 1.0 13 1
78 {} {0.408281584854 0.411045780989 0.0020365390969} Pt14 1.0 14 1
78 {} {0.408151332689 0.160986330872 0.00186962123671} Pt15 1.0 15 1
78 {} {0.158214018395 0.410888956499 0.00186428698555} Pt16 1.0 16 1
78 {} {0.741546875277 0.74412920326 0.0807954476837} Pt17 1.0 17 1
78 {} {0.741501675216 0.493988012905 0.0808439411943} Pt18 1.0 18 1
78 {} {0.491196931602 0.744500346353 0.0808048770621} Pt19 1.0 19 1
78 {} {-0.00829408484176 0.494191542295 0.0806345176117} Pt20 1.0 20 1
78 {} {0.491527140915 -0.00593188184519 0.0809083558108} Pt21 1.0 21 1
78 {} {0.241726138999 0.244123181709 0.0807772713436} Pt22 1.0 22 1
78 {} {0.241659983073 -0.00584017885934 0.0806574688631} Pt23 1.0 23 1
78 {} {-0.00831263303082 0.243818090628 0.0806769251745} Pt24 1.0 24 1
78 {} {0.490877855376 0.494556013575 0.0811650720036} Pt25 1.0 25 1
78 {} {0.241282064355 0.743754685407 0.0814336592505} Pt26 1.0 26 1
78 {} {0.241477618347 0.49431309849 0.081162450796} Pt27 1.0 27 1
78 {} {-0.007900561602 0.7438412337 0.0812091401097} Pt28 1.0 28 1
78 {} {0.741613798372 0.244043660299 0.080833347775} Pt29 1.0 29 1
78 {} {0.741547867881 -0.00608915402843 0.0808661021686} Pt30 1.0 30 1
78 {} {0.491367897165 0.244152874404 0.0809181924409} Pt31 1.0 31 1
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78 {} {0.325679991037 0.326639644531 0.158615114673} Pt33 1.0 33 1
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78 {} {0.824882582678 0.576237558192 0.158219960465} Pt36 1.0 36 1
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78 {} {0.575162156405 0.826439653113 0.158492739333} Pt38 1.0 38 1
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78 {} {0.906958110389 0.910918341527 0.237503618129} Pt54 1.0 54 1
78 {} {0.905778811329 0.659528332331 0.236627092789} Pt55 1.0 55 1
78 {} {0.657964638565 0.909740935887 0.237522406417} Pt56 1.0 56 1
78 {} {0.158766019134 0.15867090807 0.23752457292} Pt57 1.0 57 1
78 {} {0.908187085748 0.408849982411 0.237630920449} Pt58 1.0 58 1
78 {} {0.908547119773 0.159416386611 0.237691331631} Pt59 1.0 59 1
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78 {} {0.658393963931 0.658991551021 0.23765820038} Pt64 1.0 64 1
1 {} {0.625224317391 0.335109343159 0.318174863291} H1 1.0 65 1
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1 {} {0.239543123884 0.53387223947 0.324690139979} H3 1.0 67 1
1 {} {0.138251162136 0.699202239086 0.327349266224} H4 1.0 68 1
8 {} {0.455189873135 0.597452859849 0.346790658092} O1 1.0 69 1
8 {} {0.148632496633 0.615303824128 0.312339451718} O2 1.0 70 1
8 {} {0.624182653536 0.339805695496 0.352019465826} O3 1.0 71 1
8 {} {0.372428894589 0.425136402482 0.354727274241} O4 1.0 72 1
16 {} {0.47829329689 0.459119629936 0.37305836749} 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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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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