#MD System 2.0

@Title neb3_max1_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 {} {0.666660570573 0.666674806106 -5.64331345402e-05} Pt1 1.0 1 1
78 {} {0.416668876747 0.91666626547 -5.70509018762e-05} Pt2 1.0 2 1
78 {} {0.416669109264 0.666674787285 -5.5910390504e-05} Pt3 1.0 3 1
78 {} {0.166665522677 0.916672354823 -6.51831068365e-05} Pt4 1.0 4 1
78 {} {0.916661796584 0.416666087003 -5.47717030985e-05} Pt5 1.0 5 1
78 {} {0.916654478422 0.1666629541 -6.55338733933e-05} Pt6 1.0 6 1
78 {} {0.66666756289 0.416667694181 -6.46251891081e-05} Pt7 1.0 7 1
78 {} {0.166661873446 0.166667966379 -5.54379653917e-05} Pt8 1.0 8 1
78 {} {0.916656404141 0.916689392709 -6.35412487713e-05} Pt9 1.0 9 1
78 {} {0.916657747879 0.666683090242 -5.51887438396e-05} Pt10 1.0 10 1
78 {} {0.666666633295 0.916673051725 -6.4009473381e-05} Pt11 1.0 11 1
78 {} {0.166663602156 0.666681085189 -5.48398441896e-05} Pt12 1.0 12 1
78 {} {0.666685249261 0.166662541164 -6.50421796333e-05} Pt13 1.0 13 1
78 {} {0.416676928478 0.416668300032 -5.51118679329e-05} Pt14 1.0 14 1
78 {} {0.416677994562 0.166663285123 -5.50466175381e-05} Pt15 1.0 15 1
78 {} {0.166665651463 0.416670929141 -6.02908644742e-05} Pt16 1.0 16 1
78 {} {0.75000459306 0.74997697011 0.0779465183177} Pt17 1.0 17 1
78 {} {0.750005541229 0.500006723594 0.0779446719627} Pt18 1.0 18 1
78 {} {0.500004709889 0.749990831564 0.077959367305} Pt19 1.0 19 1
78 {} {5.36335369017e-05 0.49996070029 0.077980634419} Pt20 1.0 20 1
78 {} {0.499988479518 -7.32221001073e-06 0.0779451341322} Pt21 1.0 21 1
78 {} {0.249962637525 0.250040248035 0.0779753184437} Pt22 1.0 22 1
78 {} {0.250013616998 -1.2071616267e-06 0.0779418015481} Pt23 1.0 23 1
78 {} {4.47668363564e-05 0.250034034449 0.0779630016405} Pt24 1.0 24 1
78 {} {0.499997950368 0.500011989369 0.0779414350731} Pt25 1.0 25 1
78 {} {0.250012081931 0.74999610548 0.0779430841475} Pt26 1.0 26 1
78 {} {0.249972654185 0.499970136996 0.0779682443108} Pt27 1.0 27 1
78 {} {2.95945649036e-05 0.749934222092 0.0779525267328} Pt28 1.0 28 1
78 {} {0.750027550537 0.249973130288 0.0779435204738} Pt29 1.0 29 1
78 {} {0.750006463593 9.36479362149e-06 0.0779437226828} Pt30 1.0 30 1
78 {} {0.499943355895 0.250017398733 0.0779510232362} Pt31 1.0 31 1
78 {} {-9.89360459799e-06 1.24884870504e-05 0.0779400627881} Pt32 1.0 32 1
78 {} {0.332584602402 0.333073538172 0.156118794669} Pt33 1.0 33 1
78 {} {0.0841713299365 0.582046224518 0.156319397531} Pt34 1.0 34 1
78 {} {0.0844395686285 0.333471585507 0.156612392692} Pt35 1.0 35 1
78 {} {0.833593278211 0.582905450606 0.155695672876} Pt36 1.0 36 1
78 {} {0.584085350636 0.0829343185238 0.155466134556} Pt37 1.0 37 1
78 {} {0.584000145913 0.832784717716 0.155614366418} Pt38 1.0 38 1
78 {} {0.333934976629 0.0823675885107 0.155609125474} Pt39 1.0 39 1
78 {} {0.834019595965 0.832899752954 0.155434362509} Pt40 1.0 40 1
78 {} {0.583873167044 0.582531991935 0.155732935896} Pt41 1.0 41 1
78 {} {0.584526806605 0.332147503507 0.15525128788} Pt42 1.0 42 1
78 {} {0.333787485442 0.58326301569 0.155480756637} Pt43 1.0 43 1
78 {} {0.834169209017 0.332556968805 0.155458945674} Pt44 1.0 44 1
78 {} {0.333670670737 0.832764481699 0.15566209725} Pt45 1.0 45 1
78 {} {0.0834755539956 0.0830334890421 0.155441590339} Pt46 1.0 46 1
78 {} {0.0832660398874 0.833199340676 0.155355318774} Pt47 1.0 47 1
78 {} {0.83385776685 0.0827439129409 0.155828726166} Pt48 1.0 48 1
78 {} {0.419964995227 0.415131631039 0.233404622796} Pt49 1.0 49 1
78 {} {0.419684962205 0.162993872775 0.234521788633} Pt50 1.0 50 1
78 {} {0.167823366115 0.414677093566 0.23699962784} Pt51 1.0 51 1
78 {} {0.668167233141 0.165053323059 0.235224306455} Pt52 1.0 52 1
78 {} {0.167664899161 0.667488867344 0.234452189958} Pt53 1.0 53 1
78 {} {0.917547192436 0.915586584991 0.234991285449} Pt54 1.0 54 1
78 {} {0.915778168088 0.66707952681 0.23474855009} Pt55 1.0 55 1
78 {} {0.667915658662 0.915239271086 0.234895864855} Pt56 1.0 56 1
78 {} {0.167927908057 0.163113391425 0.234616311067} Pt57 1.0 57 1
78 {} {0.915521037641 0.415638000053 0.234756737031} Pt58 1.0 58 1
78 {} {0.917544477706 0.165325920119 0.23497722184} Pt59 1.0 59 1
78 {} {0.668000624011 0.41534247478 0.235056119759} Pt60 1.0 60 1
78 {} {0.418034468448 0.914680539564 0.23493611401} Pt61 1.0 61 1
78 {} {0.417926490565 0.665621950298 0.235347214911} Pt62 1.0 62 1
78 {} {0.16767027738 0.915287936343 0.23487178836} Pt63 1.0 63 1
78 {} {0.667197204779 0.665599058725 0.235023281178} Pt64 1.0 64 1
1 {} {0.474896316941 0.352851209058 0.330690774062} H1 1.0 65 1
1 {} {0.39630914054 0.509312482496 0.318482782958} H2 1.0 66 1
1 {} {0.252014204127 0.431284055332 0.323244657733} H3 1.0 67 1
1 {} {0.086006436102 0.511226435671 0.320820071867} H4 1.0 68 1
8 {} {0.391064185841 0.440748188206 0.338550682071} O1 1.0 69 1
8 {} {0.169172062511 0.422111863142 0.313800106785} O2 1.0 70 1
8 {} {0.531649582428 0.464828849268 0.403890586088} O3 1.0 71 1
8 {} {0.28447413413 0.593323707881 0.430391836422} O4 1.0 72 1
16 {} {0.39803587554 0.475378895718 0.409712896055} 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} {11.0868999949 11.0868999949 29.0524100101 90 90 60.0000000101} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999949 0 0} {5.54344999578 9.60153704582 0} {0 0 29.0524100101}} {{0.0901965382984 0 0} {-0.0520749956453 0.104149991322 0} {0 0 0.0344205523622}}
@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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