#MD System 2.0

@Title neb1_max1_image04

@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 {} {0.664514546702 0.665445267984 -0.00033111391628} Pt1 1.0 1 1
78 {} {0.414742434404 0.915216035001 -0.000395229234443} Pt2 1.0 2 1
78 {} {0.414698794787 0.665481205059 -0.000409723269689} Pt3 1.0 3 1
78 {} {0.164570865336 0.91549380248 -0.000589949112876} Pt4 1.0 4 1
78 {} {0.914692474042 0.415293693359 -4.34090117473e-05} Pt5 1.0 5 1
78 {} {0.914554225695 0.165450417614 -0.000390891644002} Pt6 1.0 6 1
78 {} {0.664783971621 0.415234365829 -0.000488162706073} Pt7 1.0 7 1
78 {} {0.1646312382 0.165497653811 1.32905506195e-05} Pt8 1.0 8 1
78 {} {0.914404986654 0.915603408773 -0.000565470497364} Pt9 1.0 9 1
78 {} {0.914464866993 0.665422646639 -0.000261201544637} Pt10 1.0 10 1
78 {} {0.664634875405 0.915321080384 -0.000480531583265} Pt11 1.0 11 1
78 {} {0.164544765152 0.665474106056 -0.000420548583796} Pt12 1.0 12 1
78 {} {0.664879695145 0.165186259142 -0.000434298462203} Pt13 1.0 13 1
78 {} {0.4147460946 0.415214788826 -0.000400939336815} Pt14 1.0 14 1
78 {} {0.41469889026 0.165193114886 -0.000117568201211} Pt15 1.0 15 1
78 {} {0.164581718855 0.415231327247 -0.000105143599346} Pt16 1.0 16 1
78 {} {0.748177416619 0.748341931023 0.0788710717863} Pt17 1.0 17 1
78 {} {0.748301341799 0.498653148953 0.0788672213208} Pt18 1.0 18 1
78 {} {0.498235873124 0.748527585963 0.0789687569985} Pt19 1.0 19 1
78 {} {-0.00125106749739 0.498252232004 0.0794871185526} Pt20 1.0 20 1
78 {} {0.4980062627 -0.00152425759673 0.0789021843963} Pt21 1.0 21 1
78 {} {0.247874080374 0.249183155325 0.0796179438018} Pt22 1.0 22 1
78 {} {0.248345398537 -0.0012199079001 0.0787974803371} Pt23 1.0 23 1
78 {} {-0.00102817150696 0.249279325891 0.0794012585719} Pt24 1.0 24 1
78 {} {0.498254308429 0.498585735911 0.0785627642959} Pt25 1.0 25 1
78 {} {0.248154502453 0.748789554352 0.0785745316255} Pt26 1.0 26 1
78 {} {0.247911296292 0.49841468182 0.0789577463325} Pt27 1.0 27 1
78 {} {-0.00172088044865 0.748134040134 0.0786913237897} Pt28 1.0 28 1
78 {} {0.748483090087 0.248542746232 0.0788275301589} Pt29 1.0 29 1
78 {} {0.748024071037 -0.001154731292 0.07877575614} Pt30 1.0 30 1
78 {} {0.497432009959 0.248801494908 0.07886842686} Pt31 1.0 31 1
78 {} {-0.00198588288023 -0.000806632354918 0.0786065321571} Pt32 1.0 32 1
78 {} {0.330352471522 0.332059457905 0.156860163564} Pt33 1.0 33 1
78 {} {0.0817472416582 0.581658867861 0.156801206917} Pt34 1.0 34 1
78 {} {0.082625760529 0.332680833385 0.158107115311} Pt35 1.0 35 1
78 {} {0.831510019641 0.581587996587 0.156638585398} Pt36 1.0 36 1
78 {} {0.581630815135 0.0819991572959 0.156398447253} Pt37 1.0 37 1
78 {} {0.581903863664 0.831721809826 0.156429030828} Pt38 1.0 38 1
78 {} {0.331661949302 0.0813786714449 0.156709414976} Pt39 1.0 39 1
78 {} {0.831712964507 0.832188926169 0.156122015255} Pt40 1.0 40 1
78 {} {0.582089689043 0.581189132247 0.156366030985} Pt41 1.0 41 1
78 {} {0.582305572279 0.331069106248 0.15590973631} Pt42 1.0 42 1
78 {} {0.331729626353 0.582445384378 0.155837236282} Pt43 1.0 43 1
78 {} {0.832455340305 0.331336520916 0.156414326408} Pt44 1.0 44 1
78 {} {0.331319865965 0.832155174818 0.156231061568} Pt45 1.0 45 1
78 {} {0.0815371743788 0.0823371310191 0.156436257061} Pt46 1.0 46 1
78 {} {0.0808669316444 0.832862168537 0.155764727657} Pt47 1.0 47 1
78 {} {0.831775721811 0.0819980716571 0.156483256312} Pt48 1.0 48 1
78 {} {0.415899081462 0.414634377326 0.233098965085} Pt49 1.0 49 1
78 {} {0.416094199195 0.162996018015 0.235533868532} Pt50 1.0 50 1
78 {} {0.162993068074 0.415391936461 0.237835484627} Pt51 1.0 51 1
78 {} {0.665478174929 0.164418618773 0.235823368314} Pt52 1.0 52 1
78 {} {0.164632529169 0.667639260398 0.234412911964} Pt53 1.0 53 1
78 {} {0.914853475642 0.915399600626 0.235483759764} Pt54 1.0 54 1
78 {} {0.912734297353 0.666965451032 0.235239318899} Pt55 1.0 55 1
78 {} {0.665116730898 0.914817232895 0.235584159174} Pt56 1.0 56 1
78 {} {0.165305524608 0.16307944136 0.236039749298} Pt57 1.0 57 1
78 {} {0.913045126808 0.415005034884 0.235956603835} Pt58 1.0 58 1
78 {} {0.915017473598 0.164631468167 0.235761019126} Pt59 1.0 59 1
78 {} {0.665441313005 0.414738536149 0.235518178501} Pt60 1.0 60 1
78 {} {0.41537770923 0.91431284511 0.235669714405} Pt61 1.0 61 1
78 {} {0.415613070225 0.665217411022 0.235612324352} Pt62 1.0 62 1
78 {} {0.165249508972 0.914925998547 0.235380475451} Pt63 1.0 63 1
78 {} {0.664673535035 0.664992641891 0.235723056276} Pt64 1.0 64 1
1 {} {0.506713240673 0.361463214898 0.320273949871} H1 1.0 65 1
1 {} {0.416597242204 0.523444391758 0.314878574759} H2 1.0 66 1
1 {} {0.251766774881 0.448517291595 0.321352711481} H3 1.0 67 1
1 {} {0.0899093600349 0.549708842418 0.319048385999} H4 1.0 68 1
8 {} {0.412975102267 0.44115936824 0.326579735628} O1 1.0 69 1
8 {} {0.160979254134 0.450839734858 0.316634675393} O2 1.0 70 1
8 {} {0.556528080674 0.453799102205 0.405536171883} O3 1.0 71 1
8 {} {0.301638382434 0.582245255194 0.418241591789} O4 1.0 72 1
16 {} {0.428948835267 0.450748658556 0.413697245227} 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} {11.0868997576 11.0868997576 29.0524104849 90 90 60.0000004849} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868997576 0 0} {5.54344979755 9.6015368862 0} {0 0 29.0524104849}} {{0.0901965402289 0 0} {-0.0520749957635 0.104149993053 0} {0 0 0.0344205517996}}
@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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