#MD System 2.0

@Title neb2_max2_image03

@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 {} {0.660842190417 0.662985027829 0.00065916233081} Pt1 1.0 1 1
78 {} {0.411057091317 0.913030328402 0.000572138400963} Pt2 1.0 2 1
78 {} {0.410978782705 0.663081849504 0.000617618451988} Pt3 1.0 3 1
78 {} {0.160813031546 0.913066418005 0.000891068637363} Pt4 1.0 4 1
78 {} {0.910843763404 0.412891633101 0.000697818285648} Pt5 1.0 5 1
78 {} {0.911140275957 0.162714312348 0.00105462558673} Pt6 1.0 6 1
78 {} {0.661048491676 0.412876165975 0.000729805178045} Pt7 1.0 7 1
78 {} {0.160970352235 0.163036873059 0.00069364123208} Pt8 1.0 8 1
78 {} {0.910910801881 0.913003547702 0.00108386561524} Pt9 1.0 9 1
78 {} {0.91063329232 0.66315421259 0.000567148202438} Pt10 1.0 10 1
78 {} {0.660814750993 0.912970510673 0.000813396350817} Pt11 1.0 11 1
78 {} {0.160874036263 0.663046357882 0.000535777194782} Pt12 1.0 12 1
78 {} {0.661027808631 0.162750083883 0.000904182472622} Pt13 1.0 13 1
78 {} {0.411128537757 0.412823851176 0.000671483261654} Pt14 1.0 14 1
78 {} {0.411076328711 0.162785630262 0.000844239907083} Pt15 1.0 15 1
78 {} {0.160964340628 0.412867309454 0.000503535663886} Pt16 1.0 16 1
78 {} {0.744440192227 0.745789354659 0.079741261887} Pt17 1.0 17 1
78 {} {0.744715349399 0.495477351192 0.0797081227088} Pt18 1.0 18 1
78 {} {0.494451786626 0.746117729052 0.0796151334375} Pt19 1.0 19 1
78 {} {-0.00549045626295 0.495756511048 0.0794118931254} Pt20 1.0 20 1
78 {} {0.494574159096 -0.00423044278657 0.0799551532592} Pt21 1.0 21 1
78 {} {0.244695513914 0.245925243393 0.0797361724496} Pt22 1.0 22 1
78 {} {0.244550501439 -0.00376353172835 0.0796371087651} Pt23 1.0 23 1
78 {} {-0.00503599243517 0.245578908927 0.0799173191211} Pt24 1.0 24 1
78 {} {0.494526592866 0.495798434093 0.079552999917} Pt25 1.0 25 1
78 {} {0.244365824826 0.745806640278 0.0796453846161} Pt26 1.0 26 1
78 {} {0.244491725523 0.495688150191 0.0793715799781} Pt27 1.0 27 1
78 {} {-0.00537212456455 0.745590688323 0.0797493295277} Pt28 1.0 28 1
78 {} {0.74489532208 0.245376805556 0.0798997140785} Pt29 1.0 29 1
78 {} {0.744476323492 -0.00429206654782 0.0800676766416} Pt30 1.0 30 1
78 {} {0.494593430935 0.24568593048 0.0798549041686} Pt31 1.0 31 1
78 {} {-0.00505708009834 -0.00490039113608 0.0803547194613} Pt32 1.0 32 1
78 {} {0.328384466138 0.32827050986 0.157275552393} Pt33 1.0 33 1
78 {} {0.077846115919 0.578334400294 0.156760233984} Pt34 1.0 34 1
78 {} {0.0778518710996 0.328301128475 0.157368989329} Pt35 1.0 35 1
78 {} {0.827918330765 0.578099039318 0.157185016042} Pt36 1.0 36 1
78 {} {0.578134000464 0.0787595629935 0.15781750948} Pt37 1.0 37 1
78 {} {0.578007670489 0.828689076812 0.157599289011} Pt38 1.0 38 1
78 {} {0.327859275389 0.0789139488372 0.157646080912} Pt39 1.0 39 1
78 {} {0.827731248385 0.829163658855 0.157521680814} Pt40 1.0 40 1
78 {} {0.578536823336 0.578339792328 0.157113299665} Pt41 1.0 41 1
78 {} {0.578984308666 0.328221488429 0.157281539791} Pt42 1.0 42 1
78 {} {0.32807751094 0.578533825724 0.156851514963} Pt43 1.0 43 1
78 {} {0.828594691304 0.327793776526 0.157578800884} Pt44 1.0 44 1
78 {} {0.32739450332 0.829988082624 0.157017770633} Pt45 1.0 45 1
78 {} {0.077936693364 0.0785355669524 0.157798647916} Pt46 1.0 46 1
78 {} {0.0784550509232 0.827858050036 0.158045852545} Pt47 1.0 47 1
78 {} {0.828341916404 0.0783372773811 0.157966302796} Pt48 1.0 48 1
78 {} {0.412580264315 0.409924791785 0.235369307457} Pt49 1.0 49 1
78 {} {0.411746666287 0.160800561228 0.236880311603} Pt50 1.0 50 1
78 {} {0.160648241762 0.409904531449 0.235308830434} Pt51 1.0 51 1
78 {} {0.661761558137 0.161208908632 0.237045596759} Pt52 1.0 52 1
78 {} {0.161402572468 0.660884610215 0.235871882394} Pt53 1.0 53 1
78 {} {0.910925367593 0.911680412803 0.23717085099} Pt54 1.0 54 1
78 {} {0.90932616523 0.662185110054 0.235461826117} Pt55 1.0 55 1
78 {} {0.661010089508 0.911875852681 0.236948387751} Pt56 1.0 56 1
78 {} {0.161278646478 0.160814105625 0.23686976199} Pt57 1.0 57 1
78 {} {0.910750936516 0.411300613538 0.236625334821} Pt58 1.0 58 1
78 {} {0.911312806456 0.161299754638 0.237113666748} Pt59 1.0 59 1
78 {} {0.662315402499 0.411114349568 0.236517021057} Pt60 1.0 60 1
78 {} {0.41133750606 0.911831185188 0.23671237967} Pt61 1.0 61 1
78 {} {0.411864234611 0.663461423253 0.234817714851} Pt62 1.0 62 1
78 {} {0.161625935543 0.911782204056 0.236888537792} Pt63 1.0 63 1
78 {} {0.661304901867 0.661645589302 0.236616710706} Pt64 1.0 64 1
1 {} {0.558187901674 0.386889164372 0.328399735137} H1 1.0 65 1
1 {} {0.4634893214 0.560841329406 0.303059625681} H2 1.0 66 1
1 {} {0.244982150021 0.508923697425 0.330533198095} H3 1.0 67 1
1 {} {0.101691253292 0.644658125595 0.329973249967} H4 1.0 68 1
8 {} {0.422433296652 0.535958991428 0.327426899945} O1 1.0 69 1
8 {} {0.151358048875 0.55102053516 0.317280494071} O2 1.0 70 1
8 {} {0.597049124731 0.339045388996 0.372724193658} O3 1.0 71 1
8 {} {0.347639654307 0.458757357502 0.396349058682} O4 1.0 72 1
16 {} {0.469142667382 0.473882224653 0.390930763008} 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} {11.0868989091 11.0868989091 29.0524121819 90 90 60.0000021819} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868989091 0 0} {5.54344908892 9.60153631557 0} {0 0 29.0524121819}} {{0.0901965471318 0 0} {-0.0520749961869 0.104149999243 0} {0 0 0.0344205497891}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
@data
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