#MD System 2.0

@Title neb1_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 {} {0.666138810701 0.666370674859 -6.27162043906e-05} Pt1 1.0 1 1
78 {} {0.416188849898 0.916322162236 -8.45517931009e-05} Pt2 1.0 2 1
78 {} {0.416186106957 0.666382015031 -7.14456211931e-05} Pt3 1.0 3 1
78 {} {0.166153370619 0.916385386656 -0.000119734256132} Pt4 1.0 4 1
78 {} {0.916180484639 0.416336063795 5.87556770105e-07} Pt5 1.0 5 1
78 {} {0.916154162145 0.166373197497 -7.37919902565e-05} Pt6 1.0 6 1
78 {} {0.666202821245 0.416327721203 -9.47340055157e-05} Pt7 1.0 7 1
78 {} {0.166170482915 0.166384671216 1.59705955826e-05} Pt8 1.0 8 1
78 {} {0.916112944591 0.916403956586 -0.00011907329382} Pt9 1.0 9 1
78 {} {0.916130557947 0.666358991844 -4.90148308115e-05} Pt10 1.0 10 1
78 {} {0.666167700298 0.916341734398 -9.75464244468e-05} Pt11 1.0 11 1
78 {} {0.166138882459 0.666380480071 -8.12073439926e-05} Pt12 1.0 12 1
78 {} {0.666223860996 0.166305099482 -8.27644180499e-05} Pt13 1.0 13 1
78 {} {0.416192868285 0.416313227216 -8.37714830355e-05} Pt14 1.0 14 1
78 {} {0.416176237217 0.166314126998 -1.29394589427e-05} Pt15 1.0 15 1
78 {} {0.166152092663 0.416319132584 -3.85793869201e-06} Pt16 1.0 16 1
78 {} {0.749548854911 0.749595052601 0.0781186833279} Pt17 1.0 17 1
78 {} {0.749580478095 0.499659127889 0.0781270769071} Pt18 1.0 18 1
78 {} {0.499570488525 0.749627820883 0.0781494037013} Pt19 1.0 19 1
78 {} {-0.000329472397167 0.499576393186 0.0782580628188} Pt20 1.0 20 1
78 {} {0.499524073053 -0.000380516719197 0.0781269265272} Pt21 1.0 21 1
78 {} {0.249504312924 0.249777645046 0.0783022684735} Pt22 1.0 22 1
78 {} {0.249590264626 -0.000309376536155 0.0781043129504} Pt23 1.0 23 1
78 {} {-0.000264962328027 0.249801362429 0.0782440114911} Pt24 1.0 24 1
78 {} {0.499570108819 0.499629974978 0.0780571072993} Pt25 1.0 25 1
78 {} {0.249542559729 0.749690554489 0.0780542360621} Pt26 1.0 26 1
78 {} {0.249512440041 0.499607130711 0.0781380247222} Pt27 1.0 27 1
78 {} {-0.000436660325616 0.749554273341 0.0780761094608} Pt28 1.0 28 1
78 {} {0.749616198556 0.24964190639 0.0781145004887} Pt29 1.0 29 1
78 {} {0.749510903853 -0.000298073096672 0.0781061806014} Pt30 1.0 30 1
78 {} {0.499388983588 0.24969508654 0.0781252062801} Pt31 1.0 31 1
78 {} {-0.000490479894693 -0.000207762725989 0.0780628152537} Pt32 1.0 32 1
78 {} {0.332076309703 0.332837997144 0.156319874266} Pt33 1.0 33 1
78 {} {0.083589558587 0.581922212314 0.156437909371} Pt34 1.0 34 1
78 {} {0.0839934819485 0.333243480743 0.156958421126} Pt35 1.0 35 1
78 {} {0.833088968671 0.582569665428 0.155912306435} Pt36 1.0 36 1
78 {} {0.583485473635 0.0826777316639 0.155690745822} Pt37 1.0 37 1
78 {} {0.583490213935 0.832493010513 0.155810021966} Pt38 1.0 38 1
78 {} {0.333390684556 0.0821017065857 0.155865904581} Pt39 1.0 39 1
78 {} {0.83345741435 0.832710793994 0.155593422024} Pt40 1.0 40 1
78 {} {0.583439217348 0.582182769778 0.155893051018} Pt41 1.0 41 1
78 {} {0.584011473247 0.331845433167 0.15540246604} Pt42 1.0 42 1
78 {} {0.333295388052 0.58305947273 0.155554242027} Pt43 1.0 43 1
78 {} {0.833784775431 0.332226699592 0.155680805681} Pt44 1.0 44 1
78 {} {0.333100689364 0.83260020541 0.155796665927} Pt45 1.0 45 1
78 {} {0.0830206991525 0.0828532438224 0.155681213889} Pt46 1.0 46 1
78 {} {0.0826844361104 0.833121327635 0.155444911142} Pt47 1.0 47 1
78 {} {0.833360363609 0.0825438965629 0.155986183647} Pt48 1.0 48 1
78 {} {0.418937455931 0.415008273186 0.233397622673} Pt49 1.0 49 1
78 {} {0.418837522856 0.162928129467 0.234779083381} Pt50 1.0 50 1
78 {} {0.16658515785 0.414870940486 0.237214812592} Pt51 1.0 51 1
78 {} {0.667566364376 0.16481471345 0.235376908599} Pt52 1.0 52 1
78 {} {0.166911701072 0.66755492824 0.234429360536} Pt53 1.0 53 1
78 {} {0.916910889382 0.915509727205 0.235130463039} Pt54 1.0 54 1
78 {} {0.915035927792 0.66704473862 0.234870551322} Pt55 1.0 55 1
78 {} {0.667245565806 0.915101959805 0.235079308861} Pt56 1.0 56 1
78 {} {0.167308725711 0.163087301123 0.234974572823} Pt57 1.0 57 1
78 {} {0.914931047691 0.415465762911 0.235065958404} Pt58 1.0 58 1
78 {} {0.916978690381 0.16512561473 0.235185213876} Pt59 1.0 59 1
78 {} {0.667506389849 0.415140655232 0.23515766396} Pt60 1.0 60 1
78 {} {0.417406189914 0.914576739698 0.235136079471} Pt61 1.0 61 1
78 {} {0.417398060439 0.665601567661 0.235387568283} Pt62 1.0 62 1
78 {} {0.167091353608 0.915201836003 0.235015823883} Pt63 1.0 63 1
78 {} {0.666617750699 0.665419670584 0.23521512465} Pt64 1.0 64 1
1 {} {0.482619089595 0.355150945176 0.328248767796} H1 1.0 65 1
1 {} {0.401323942216 0.512679875728 0.317599227223} H2 1.0 66 1
1 {} {0.251891251788 0.435675989981 0.322803882511} H3 1.0 67 1
1 {} {0.0868252473012 0.520989113838 0.320402353385} H4 1.0 68 1
8 {} {0.396415564849 0.440976085486 0.335772661838} O1 1.0 69 1
8 {} {0.167393411503 0.429313830205 0.314579678107} O2 1.0 70 1
8 {} {0.538078049654 0.461662380272 0.404000590481} O3 1.0 71 1
8 {} {0.287058991128 0.591824379901 0.427665075195} O4 1.0 72 1
16 {} {0.406412373559 0.468325369893 0.410120540549} 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} {11.0868999394 11.0868999394 29.0524101212 90 90 60.0000001212} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999394 0 0} {5.54344994939 9.60153700846 0} {0 0 29.0524101212}} {{0.0901965387499 0 0} {-0.0520749956728 0.104149991727 0} {0 0 0.0344205522305}}
@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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