#MD System 2.0

@Title neb1_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 {} {0.665063572488 0.665803759029 -0.000473342264637} Pt1 1.0 1 1
78 {} {0.41527499065 0.915593940791 -0.000519278698773} Pt2 1.0 2 1
78 {} {0.415240157211 0.665829922363 -0.000527141617407} Pt3 1.0 3 1
78 {} {0.16512736885 0.915831807611 -0.000699675626423} Pt4 1.0 4 1
78 {} {0.91520445497 0.415659351972 -0.000248946687419} Pt5 1.0 5 1
78 {} {0.915069673612 0.165766981895 -0.000554768249483} Pt6 1.0 6 1
78 {} {0.665294838236 0.415614308502 -0.000624435334144} Pt7 1.0 7 1
78 {} {0.165155953532 0.165817220932 -0.000213118578053} Pt8 1.0 8 1
78 {} {0.914968577538 0.915975984054 -0.000670577536206} Pt9 1.0 9 1
78 {} {0.915023902255 0.665812692328 -0.000410863250845} Pt10 1.0 10 1
78 {} {0.665178647421 0.915708525903 -0.000614072602764} Pt11 1.0 11 1
78 {} {0.165105036793 0.665843791184 -0.000527701072978} Pt12 1.0 12 1
78 {} {0.665430204323 0.165570548522 -0.00058533567448} Pt13 1.0 13 1
78 {} {0.415300440067 0.415608947398 -0.000509466054981} Pt14 1.0 14 1
78 {} {0.415266448042 0.165576979802 -0.000308835944311} Pt15 1.0 15 1
78 {} {0.165135860325 0.415630609803 -0.000325175317189} Pt16 1.0 16 1
78 {} {0.748703821154 0.748697775196 0.0787910034003} Pt17 1.0 17 1
78 {} {0.748796996127 0.49904397399 0.078779257548} Pt18 1.0 18 1
78 {} {0.498739112169 0.748891821704 0.0789205849262} Pt19 1.0 19 1
78 {} {-0.000685575425484 0.4985676727 0.079384691342} Pt20 1.0 20 1
78 {} {0.498501161287 -0.00113718690195 0.0788094567165} Pt21 1.0 21 1
78 {} {0.248291125449 0.249564656868 0.0794493826176} Pt22 1.0 22 1
78 {} {0.248860743595 -0.000890553051527 0.0787191830974} Pt23 1.0 23 1
78 {} {-0.000555436021751 0.249620414355 0.0792473982094} Pt24 1.0 24 1
78 {} {0.498729945879 0.499025738612 0.0785477438367} Pt25 1.0 25 1
78 {} {0.248700659711 0.749116804676 0.0785642311476} Pt26 1.0 26 1
78 {} {0.248370848536 0.498729349118 0.078945980424} Pt27 1.0 27 1
78 {} {-0.00112329287582 0.748375814202 0.0786858974033} Pt28 1.0 28 1
78 {} {0.749018186369 0.248839269305 0.0787512727562} Pt29 1.0 29 1
78 {} {0.748590687129 -0.000797035323926 0.0787106393772} Pt30 1.0 30 1
78 {} {0.497897383126 0.249194540558 0.0788074999702} Pt31 1.0 31 1
78 {} {-0.00146563121248 -0.000536490363815 0.0785720167182} Pt32 1.0 32 1
78 {} {0.3309165676 0.332310505177 0.156683070273} Pt33 1.0 33 1
78 {} {0.0824052032015 0.581782182707 0.156702390423} Pt34 1.0 34 1
78 {} {0.0831378084193 0.332925352473 0.157763696976} Pt35 1.0 35 1
78 {} {0.83208474703 0.581937635031 0.15643624672} Pt36 1.0 36 1
78 {} {0.582290753238 0.082275164406 0.156191626704} Pt37 1.0 37 1
78 {} {0.582488845357 0.832028636812 0.156248037622} Pt38 1.0 38 1
78 {} {0.332276207141 0.0816660242139 0.156465105892} Pt39 1.0 39 1
78 {} {0.832343958002 0.832386127151 0.155982346494} Pt40 1.0 40 1
78 {} {0.582601166498 0.581514971305 0.156231563279} Pt41 1.0 41 1
78 {} {0.582924624488 0.331346452605 0.155778677534} Pt42 1.0 42 1
78 {} {0.332278656307 0.582664043789 0.155791100348} Pt43 1.0 43 1
78 {} {0.832910874566 0.331670186263 0.156212213759} Pt44 1.0 44 1
78 {} {0.331937587216 0.832327328292 0.156125139167} Pt45 1.0 45 1
78 {} {0.08205381276 0.0825380288875 0.156209603924} Pt46 1.0 46 1
78 {} {0.0815030994206 0.832951626981 0.155704909645} Pt47 1.0 47 1
78 {} {0.832338336926 0.0822097035733 0.156350428728} Pt48 1.0 48 1
78 {} {0.417127354367 0.414755013672 0.23307694254} Pt49 1.0 49 1
78 {} {0.417018380493 0.163087829962 0.235257310527} Pt50 1.0 50 1
78 {} {0.164414012445 0.415122171717 0.237541443736} Pt51 1.0 51 1
78 {} {0.666164988865 0.164649937459 0.235663380905} Pt52 1.0 52 1
78 {} {0.165517067411 0.667475546186 0.234434249313} Pt53 1.0 53 1
78 {} {0.915585198639 0.915476879488 0.235324959101} Pt54 1.0 54 1
78 {} {0.913606576532 0.666962882489 0.235099570912} Pt55 1.0 55 1
78 {} {0.665872748002 0.914926351907 0.23537149396} Pt56 1.0 56 1
78 {} {0.166022378707 0.163140623127 0.235655826789} Pt57 1.0 57 1
78 {} {0.913769333904 0.415160516311 0.235618210998} Pt58 1.0 58 1
78 {} {0.915688009141 0.164803024346 0.235532582095} Pt59 1.0 59 1
78 {} {0.666035618857 0.414908545438 0.235401271877} Pt60 1.0 60 1
78 {} {0.416085700622 0.914412628267 0.235447131437} Pt61 1.0 61 1
78 {} {0.416216948829 0.665206330106 0.235579540469} Pt62 1.0 62 1
78 {} {0.165919285063 0.915011835815 0.235215921554} Pt63 1.0 63 1
78 {} {0.665359320766 0.665149833212 0.235508611489} Pt64 1.0 64 1
1 {} {0.4984741959 0.358637850886 0.322946539039} H1 1.0 65 1
1 {} {0.411092433938 0.520906238311 0.315457004208} H2 1.0 66 1
1 {} {0.251882772781 0.443737041269 0.321693741022} H3 1.0 67 1
1 {} {0.0883464148451 0.539811817236 0.319627426709} H4 1.0 68 1
8 {} {0.405552555946 0.440817491297 0.328843256719} O1 1.0 69 1
8 {} {0.162651665227 0.442543199556 0.315810959245} O2 1.0 70 1
8 {} {0.550132683302 0.458326712925 0.405471243101} O3 1.0 71 1
8 {} {0.297204909459 0.586303976917 0.421046479545} O4 1.0 72 1
16 {} {0.421720523687 0.454499226753 0.414406618547} 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} {11.0868998182 11.0868998182 29.0524103636 90 90 60.0000003637} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868998182 0 0} {5.54344984816 9.60153692696 0} {0 0 29.0524103636}} {{0.0901965397359 0 0} {-0.0520749957332 0.104149992611 0} {0 0 0.0344205519434}}
@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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