#MD System 2.0

@Title neb2_max1_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 {} {0.666629645685 0.666669353303 -0.000114803200526} Pt1 1.0 1 1
78 {} {0.416650928159 0.916647602319 -0.000116420718975} Pt2 1.0 2 1
78 {} {0.416650259008 0.666669971728 -0.000114957354006} Pt3 1.0 3 1
78 {} {0.166640427835 0.916664957081 -0.000136308695829} Pt4 1.0 4 1
78 {} {0.916637007496 0.416649908235 -0.000106187640584} Pt5 1.0 5 1
78 {} {0.916620062596 0.166647521462 -0.00013402627474} Pt6 1.0 6 1
78 {} {0.666648704429 0.416650439651 -0.00013396023175} Pt7 1.0 7 1
78 {} {0.166633918088 0.166657562935 -0.000107922740597} Pt8 1.0 8 1
78 {} {0.916622148447 0.916697529044 -0.000131424233418} Pt9 1.0 9 1
78 {} {0.916625932404 0.666682354888 -0.000109374068932} Pt10 1.0 10 1
78 {} {0.66664448028 0.916664443921 -0.000131871315833} Pt11 1.0 11 1
78 {} {0.166637956986 0.666679839754 -0.000111097496028} Pt12 1.0 12 1
78 {} {0.666681903166 0.166643245707 -0.000133885460687} Pt13 1.0 13 1
78 {} {0.416664238602 0.416653934966 -0.000110987897341} Pt14 1.0 14 1
78 {} {0.416665315057 0.166644280203 -0.000108312548749} Pt15 1.0 15 1
78 {} {0.166640807115 0.416658709856 -0.000119104596757} Pt16 1.0 16 1
78 {} {0.74999499462 0.749938159909 0.0779965510081} Pt17 1.0 17 1
78 {} {0.74999859023 0.499997727823 0.0779922470118} Pt18 1.0 18 1
78 {} {0.499993525165 0.749968253251 0.0780238935406} Pt19 1.0 19 1
78 {} {9.21692873335e-05 0.499907336522 0.0780710299008} Pt20 1.0 20 1
78 {} {0.499958537859 -2.84335591758e-05 0.0779941327653} Pt21 1.0 21 1
78 {} {0.2499074961 0.250067308423 0.0780606180774} Pt22 1.0 22 1
78 {} {0.250011481259 -1.26938536415e-05 0.0779861118861} Pt23 1.0 23 1
78 {} {8.06777891826e-05 0.250061373141 0.0780345803867} Pt24 1.0 24 1
78 {} {0.499981154642 0.500008224733 0.0779831230662} Pt25 1.0 25 1
78 {} {0.250004814756 0.749982069337 0.0779872650878} Pt26 1.0 26 1
78 {} {0.249928764472 0.499927477173 0.0780403660613} Pt27 1.0 27 1
78 {} {4.36460839713e-05 0.749851765883 0.0780067036005} Pt28 1.0 28 1
78 {} {0.750040761423 0.249937130218 0.0779902543229} Pt29 1.0 29 1
78 {} {0.749993632849 6.15219790825e-06 0.0779895434164} Pt30 1.0 30 1
78 {} {0.499862637087 0.250023512566 0.0780048505923} Pt31 1.0 31 1
78 {} {-3.23761530393e-05 1.57860493934e-05 0.0779803756248} Pt32 1.0 32 1
78 {} {0.332560184339 0.333064101662 0.156137525666} Pt33 1.0 33 1
78 {} {0.0841476688313 0.582046542147 0.156338496065} Pt34 1.0 34 1
78 {} {0.0844212550455 0.33346552485 0.156643114436} Pt35 1.0 35 1
78 {} {0.833573861955 0.58289069206 0.155721971126} Pt36 1.0 36 1
78 {} {0.584058533872 0.0829311865926 0.155490029493} Pt37 1.0 37 1
78 {} {0.58398149139 0.832781278699 0.15563517041} Pt38 1.0 38 1
78 {} {0.333909841335 0.0823636346498 0.155637054222} Pt39 1.0 39 1
78 {} {0.833997251522 0.832894576317 0.155455841193} Pt40 1.0 40 1
78 {} {0.583859649962 0.582510409751 0.155751593408} Pt41 1.0 41 1
78 {} {0.584502941422 0.332135801118 0.155271640427} Pt42 1.0 42 1
78 {} {0.333766208732 0.5832513131 0.155499682455} Pt43 1.0 43 1
78 {} {0.834149423436 0.332544586053 0.155485008189} Pt44 1.0 44 1
78 {} {0.333638744619 0.832762707372 0.155681360874} Pt45 1.0 45 1
78 {} {0.083453029681 0.0830293900447 0.155465521874} Pt46 1.0 46 1
78 {} {0.0832394338024 0.833195441887 0.155374514723} Pt47 1.0 47 1
78 {} {0.833835968365 0.0827406760888 0.155847622271} Pt48 1.0 48 1
78 {} {0.419925176583 0.415131562921 0.233395438261} Pt49 1.0 49 1
78 {} {0.419636018463 0.163011833652 0.234532513131} Pt50 1.0 50 1
78 {} {0.167787522115 0.414676015351 0.236978181144} Pt51 1.0 51 1
78 {} {0.668134831373 0.165055271214 0.235228804942} Pt52 1.0 52 1
78 {} {0.167641161785 0.667466613293 0.234455701548} Pt53 1.0 53 1
78 {} {0.917518724468 0.915592261439 0.234990265874} Pt54 1.0 54 1
78 {} {0.915759232607 0.667068421553 0.234751739693} Pt55 1.0 55 1
78 {} {0.667884248442 0.915236646222 0.234896532921} Pt56 1.0 56 1
78 {} {0.16790042626 0.163127535453 0.234630997455} Pt57 1.0 57 1
78 {} {0.915507899841 0.415629842804 0.234765974796} Pt58 1.0 58 1
78 {} {0.917513104077 0.165316758832 0.234981305458} Pt59 1.0 59 1
78 {} {0.667961018633 0.41534124204 0.235058816097} Pt60 1.0 60 1
78 {} {0.418002631182 0.914677793136 0.23493740945} Pt61 1.0 61 1
78 {} {0.417898516136 0.665604333975 0.235354931247} Pt62 1.0 62 1
78 {} {0.1676480274 0.915281721849 0.234870205901} Pt63 1.0 63 1
78 {} {0.667169342674 0.665592696988 0.235023993112} Pt64 1.0 64 1
1 {} {0.47534793584 0.35284124768 0.330553292802} H1 1.0 65 1
1 {} {0.396549628976 0.509697281646 0.318327117316} H2 1.0 66 1
1 {} {0.25186896982 0.431437400825 0.323178203375} H3 1.0 67 1
1 {} {0.0859733602324 0.511649924976 0.320818531952} H4 1.0 68 1
8 {} {0.390867689084 0.440706986096 0.338030867892} O1 1.0 69 1
8 {} {0.16901778738 0.4223457667 0.313839508414} O2 1.0 70 1
8 {} {0.532078474692 0.465164331199 0.403997304309} O3 1.0 71 1
8 {} {0.283853041912 0.594443996474 0.430249414228} O4 1.0 72 1
16 {} {0.39946968669 0.473381261284 0.41027717471} 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} {11.0868999899 11.0868999899 29.0524100202 90 90 60.0000000202} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999899 0 0} {5.54344999156 9.60153704243 0} {0 0 29.0524100202}} {{0.090196538339 0 0} {-0.0520749956475 0.104149991359 0} {0 0 0.0344205523502}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@end
@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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