#MD System 2.0

@Title neb2_max1_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
78 {} {0.666369386531 0.666623389088 -0.000590674115556} Pt1 1.0 1 1
78 {} {0.416499467538 0.916490634978 -0.000600984729755} Pt2 1.0 2 1
78 {} {0.416491159941 0.666629536865 -0.000596666082796} Pt3 1.0 3 1
78 {} {0.166428012238 0.916603257164 -0.00071961393401} Pt4 1.0 4 1
78 {} {0.916430798528 0.416514161368 -0.000521439132994} Pt5 1.0 5 1
78 {} {0.916334064395 0.166521713199 -0.000694150019666} Pt6 1.0 6 1
78 {} {0.666490517474 0.416504624712 -0.000701622113712} Pt7 1.0 7 1
78 {} {0.16639818252 0.166572910201 -0.000532608985195} Pt8 1.0 8 1
78 {} {0.916336734458 0.916759640685 -0.000686812556081} Pt9 1.0 9 1
78 {} {0.916360654993 0.666672001545 -0.000547896883336} Pt10 1.0 10 1
78 {} {0.666458200933 0.916591871216 -0.000686977119699} Pt11 1.0 11 1
78 {} {0.166422050598 0.666666347481 -0.000567668875564} Pt12 1.0 12 1
78 {} {0.666646719881 0.166484079824 -0.000697122398718} Pt13 1.0 13 1
78 {} {0.416553730667 0.416533407938 -0.000564759146732} Pt14 1.0 14 1
78 {} {0.416554308967 0.16648718402 -0.00053934515991} Pt15 1.0 15 1
78 {} {0.166430780651 0.416555782213 -0.000595832349482} Pt16 1.0 16 1
78 {} {0.749916386374 0.749616801659 0.0783911576757} Pt17 1.0 17 1
78 {} {0.749942775815 0.499914270317 0.0783660496289} Pt18 1.0 18 1
78 {} {0.499898955196 0.749780077273 0.0785378436112} Pt19 1.0 19 1
78 {} {0.000393926449723 0.4994730603 0.0787963046304} Pt20 1.0 20 1
78 {} {0.499710499441 -0.000204322846965 0.0783800744458} Pt21 1.0 21 1
78 {} {0.249460634603 0.250272946834 0.078743966183} Pt22 1.0 22 1
78 {} {0.249987878217 -0.000107950330977 0.0783328522228} Pt23 1.0 23 1
78 {} {0.000371669502651 0.250281291553 0.0786065457578} Pt24 1.0 24 1
78 {} {0.499841748347 0.49996642421 0.0783081175208} Pt25 1.0 25 1
78 {} {0.249936435047 0.749864828546 0.0783335403008} Pt26 1.0 26 1
78 {} {0.249572892248 0.499578891235 0.0786138973164} Pt27 1.0 27 1
78 {} {0.000154661841456 0.749173710968 0.078434673935} Pt28 1.0 28 1
78 {} {0.750143695911 0.249646624893 0.0783576940193} Pt29 1.0 29 1
78 {} {0.749882245036 -2.80499704276e-05 0.0783489412035} Pt30 1.0 30 1
78 {} {0.499196385568 0.250070813555 0.078429575827} Pt31 1.0 31 1
78 {} {-0.000211483341557 3.68889784992e-05 0.0782936719322} Pt32 1.0 32 1
78 {} {0.332367722928 0.332980234628 0.156309624054} Pt33 1.0 33 1
78 {} {0.0839448599958 0.582059037283 0.156514526774} Pt34 1.0 34 1
78 {} {0.0842637015794 0.333408844323 0.156917559668} Pt35 1.0 35 1
78 {} {0.833404029526 0.582769122759 0.155955944452} Pt36 1.0 36 1
78 {} {0.583833669089 0.0829034613862 0.155700505888} Pt37 1.0 37 1
78 {} {0.583824287993 0.832752283073 0.155820696418} Pt38 1.0 38 1
78 {} {0.33370052808 0.0823242870263 0.155883969106} Pt39 1.0 39 1
78 {} {0.83380847952 0.83285211077 0.155645385979} Pt40 1.0 40 1
78 {} {0.583744935474 0.58232784109 0.155919646052} Pt41 1.0 41 1
78 {} {0.584295495456 0.332041265935 0.15545284523} Pt42 1.0 42 1
78 {} {0.333591442933 0.583153488452 0.155670607338} Pt43 1.0 43 1
78 {} {0.833980277498 0.332441511331 0.15571407905} Pt44 1.0 44 1
78 {} {0.333369009949 0.832746993358 0.155853703088} Pt45 1.0 45 1
78 {} {0.0832655558795 0.0829910683998 0.1556766511} Pt46 1.0 46 1
78 {} {0.0830165239294 0.833162521319 0.155544082702} Pt47 1.0 47 1
78 {} {0.833653092198 0.0827114729267 0.156015535154} Pt48 1.0 48 1
78 {} {0.419595207882 0.415121830288 0.233312468921} Pt49 1.0 49 1
78 {} {0.419226500397 0.163157527461 0.234623078765} Pt50 1.0 50 1
78 {} {0.167479517836 0.414665690953 0.236801674101} Pt51 1.0 51 1
78 {} {0.667861863544 0.165069020776 0.235268359741} Pt52 1.0 52 1
78 {} {0.167432351587 0.667289737671 0.234483740919} Pt53 1.0 53 1
78 {} {0.917279436204 0.915637355022 0.23498262219} Pt54 1.0 54 1
78 {} {0.915598319371 0.666976755124 0.234779891619} Pt55 1.0 55 1
78 {} {0.667619398616 0.915215699413 0.234903297053} Pt56 1.0 56 1
78 {} {0.167668584627 0.16324458931 0.234755749219} Pt57 1.0 57 1
78 {} {0.91539437414 0.41556154341 0.234845114401} Pt58 1.0 58 1
78 {} {0.917249647262 0.165240832869 0.235016873348} Pt59 1.0 59 1
78 {} {0.66763173836 0.415330683709 0.235082581504} Pt60 1.0 60 1
78 {} {0.417734203139 0.914654597309 0.234948994199} Pt61 1.0 61 1
78 {} {0.41766325871 0.665461028592 0.235420099659} Pt62 1.0 62 1
78 {} {0.167460224009 0.915229278524 0.234857587308} Pt63 1.0 63 1
78 {} {0.666934856106 0.665538758377 0.23503061464} Pt64 1.0 64 1
1 {} {0.478778896653 0.353174284486 0.329387661044} H1 1.0 65 1
1 {} {0.398591906405 0.512971588444 0.317000550362} H2 1.0 66 1
1 {} {0.250942512171 0.432788153847 0.322640142896} H3 1.0 67 1
1 {} {0.0858029895611 0.515104858244 0.320801077047} H4 1.0 68 1
8 {} {0.389800506842 0.439811281986 0.333647211518} O1 1.0 69 1
8 {} {0.167167403867 0.424385671643 0.314139073476} O2 1.0 70 1
8 {} {0.533114586052 0.467421089169 0.404990540744} O3 1.0 71 1
8 {} {0.285441063056 0.596020325229 0.427918371557} O4 1.0 72 1
16 {} {0.407227151745 0.465074842763 0.416117901458} 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} {11.0868999495 11.0868999495 29.052410101 90 90 60.000000101} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999495 0 0} {5.54344995782 9.60153701526 0} {0 0 29.052410101}} {{0.0901965386677 0 0} {-0.0520749956677 0.104149991653 0} {0 0 0.0344205522545}}
@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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