#MD System 2.0

@Title neb3_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 {} {0.666623578307 0.666712077266 -0.000334975275861} Pt1 1.0 1 1
78 {} {0.416678604792 0.916655700868 -0.000339425903574} Pt2 1.0 2 1
78 {} {0.416679575582 0.666713182004 -0.000331504340298} Pt3 1.0 3 1
78 {} {0.166655033789 0.916696018005 -0.000389859536065} Pt4 1.0 4 1
78 {} {0.916639010242 0.416659050457 -0.000321295265268} Pt5 1.0 5 1
78 {} {0.916595420533 0.166644666919 -0.000390136587786} Pt6 1.0 6 1
78 {} {0.666671208558 0.416664631766 -0.000386128392829} Pt7 1.0 7 1
78 {} {0.166633957991 0.166673846039 -0.000327949877695} Pt8 1.0 8 1
78 {} {0.916606014787 0.91679044871 -0.000377254038389} Pt9 1.0 9 1
78 {} {0.916614580891 0.666751974833 -0.000322125685511} Pt10 1.0 10 1
78 {} {0.666664811614 0.916701180368 -0.000381239425176} Pt11 1.0 11 1
78 {} {0.166647056482 0.666744021017 -0.000320479078642} Pt12 1.0 12 1
78 {} {0.666768927888 0.166640783213 -0.000388059557146} Pt13 1.0 13 1
78 {} {0.416719939861 0.416673839234 -0.000323213099085} Pt14 1.0 14 1
78 {} {0.416724584369 0.166645147773 -0.000323595545507} Pt15 1.0 15 1
78 {} {0.166655220373 0.416687411998 -0.000354383366497} Pt16 1.0 16 1
78 {} {0.750047434933 0.749872909038 0.078169974298} Pt17 1.0 17 1
78 {} {0.750053652041 0.500041050383 0.0781587949479} Pt18 1.0 18 1
78 {} {0.500044028301 0.749954980088 0.078248873053} Pt19 1.0 19 1
78 {} {0.000322794942324 0.499782595514 0.0783718037419} Pt20 1.0 20 1
78 {} {0.499948806209 -3.36538823106e-05 0.0781611703227} Pt21 1.0 21 1
78 {} {0.249803134313 0.250232047172 0.0783385120283} Pt22 1.0 22 1
78 {} {0.250093073466 2.70516546805e-06 0.0781408971384} Pt23 1.0 23 1
78 {} {0.000279414058504 0.250206181519 0.0782646175295} Pt24 1.0 24 1
78 {} {0.50000575238 0.500071800424 0.0781412388233} Pt25 1.0 25 1
78 {} {0.250082371549 0.749985093984 0.0781525426799} Pt26 1.0 26 1
78 {} {0.249860398524 0.499835334298 0.0782996031802} Pt27 1.0 27 1
78 {} {0.000192034705032 0.749618406635 0.0782078152654} Pt28 1.0 28 1
78 {} {0.750175771737 0.249858478988 0.0781514440761} Pt29 1.0 29 1
78 {} {0.750052272611 5.7209534952e-05 0.0781526922206} Pt30 1.0 30 1
78 {} {0.499680492823 0.250111901934 0.0781959407605} Pt31 1.0 31 1
78 {} {-3.0589228321e-05 7.53035610757e-05 0.0781307039856} Pt32 1.0 32 1
78 {} {0.332587948403 0.333095470868 0.156149401015} Pt33 1.0 33 1
78 {} {0.0841944078406 0.582040970152 0.156363369137} Pt34 1.0 34 1
78 {} {0.0844456560713 0.33347540922 0.156644456282} Pt35 1.0 35 1
78 {} {0.833618265771 0.58289487633 0.155748585986} Pt36 1.0 36 1
78 {} {0.584081197105 0.0829633649507 0.155516292726} Pt37 1.0 37 1
78 {} {0.58401808366 0.832817755649 0.155653690934} Pt38 1.0 38 1
78 {} {0.333930006478 0.082406334732 0.15566359939} Pt39 1.0 39 1
78 {} {0.834035189753 0.832905557748 0.155485584699} Pt40 1.0 40 1
78 {} {0.583902851024 0.582496529606 0.155771734354} Pt41 1.0 41 1
78 {} {0.584524895139 0.332143164505 0.155300712054} Pt42 1.0 42 1
78 {} {0.333795363107 0.58323715721 0.155532784225} Pt43 1.0 43 1
78 {} {0.834176154356 0.33254946343 0.155513756631} Pt44 1.0 44 1
78 {} {0.333637068516 0.832792346804 0.155703237149} Pt45 1.0 45 1
78 {} {0.0834699983179 0.0830516549164 0.155488485306} Pt46 1.0 46 1
78 {} {0.083264541546 0.833198733591 0.155409178111} Pt47 1.0 47 1
78 {} {0.833864617364 0.0827670805716 0.155866663643} Pt48 1.0 48 1
78 {} {0.419913596447 0.41518434459 0.23344405073} Pt49 1.0 49 1
78 {} {0.419636154776 0.16306252083 0.234526764795} Pt50 1.0 50 1
78 {} {0.167861043032 0.41466474795 0.236824577671} Pt51 1.0 51 1
78 {} {0.66817300969 0.16507273336 0.235212475289} Pt52 1.0 52 1
78 {} {0.167704963712 0.667386450841 0.234472343756} Pt53 1.0 53 1
78 {} {0.91755433814 0.915620017174 0.23496616205} Pt54 1.0 54 1
78 {} {0.915841912063 0.667028430455 0.234739689136} Pt55 1.0 55 1
78 {} {0.667913559596 0.915239626397 0.234868037863} Pt56 1.0 56 1
78 {} {0.167936474656 0.163183244153 0.234615802143} Pt57 1.0 57 1
78 {} {0.915596111728 0.415631400036 0.23474499628} Pt58 1.0 58 1
78 {} {0.917536281126 0.165310259094 0.234960158976} Pt59 1.0 59 1
78 {} {0.667978640091 0.415358168778 0.235036341062} Pt60 1.0 60 1
78 {} {0.418024095879 0.914686956855 0.234910576267} Pt61 1.0 61 1
78 {} {0.417927021254 0.66559194314 0.235355696731} Pt62 1.0 62 1
78 {} {0.167690402636 0.915279528889 0.234843219006} Pt63 1.0 63 1
78 {} {0.667202910794 0.665597376593 0.234997252298} Pt64 1.0 64 1
1 {} {0.475595398798 0.352217537745 0.330657370285} H1 1.0 65 1
1 {} {0.396412513461 0.510496149395 0.317860637516} H2 1.0 66 1
1 {} {0.250887156963 0.431214608038 0.323045387855} H3 1.0 67 1
1 {} {0.0858326970759 0.511105528038 0.320885410197} H4 1.0 68 1
8 {} {0.388867341593 0.440431174316 0.336254058422} O1 1.0 69 1
8 {} {0.169115307013 0.421951840315 0.313924554878} O2 1.0 70 1
8 {} {0.534032917765 0.467302504299 0.404076039296} O3 1.0 71 1
8 {} {0.281687378807 0.598522210659 0.430105181672} O4 1.0 72 1
16 {} {0.400508360077 0.467617875589 0.412968064166} 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} {11.0868999983 11.0868999983 29.0524100034 90 90 60.0000000034} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999983 0 0} {5.54344999859 9.60153704809 0} {0 0 29.0524100034}} {{0.0901965382707 0 0} {-0.0520749956434 0.104149991297 0} {0 0 0.0344205523701}}
@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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