#MD System 2.0

@Title neb1_max2_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 {} {0.660788490592 0.663038012197 0.000692178626727} Pt1 1.0 1 1
78 {} {0.411026669558 0.913058406195 0.000544480310473} Pt2 1.0 2 1
78 {} {0.410963442775 0.663126497285 0.000696064381999} Pt3 1.0 3 1
78 {} {0.160784773689 0.913099500914 0.000924570365942} Pt4 1.0 4 1
78 {} {0.910767607066 0.412919861315 0.000729063848809} Pt5 1.0 5 1
78 {} {0.911125476703 0.162727850278 0.00105449900784} Pt6 1.0 6 1
78 {} {0.661031356449 0.412916610303 0.00079611982506} Pt7 1.0 7 1
78 {} {0.160991642395 0.163023911359 0.000716199429444} Pt8 1.0 8 1
78 {} {0.910836505226 0.913033462008 0.00108135907588} Pt9 1.0 9 1
78 {} {0.910559515388 0.663190625235 0.00057870347651} Pt10 1.0 10 1
78 {} {0.660764085981 0.912985984638 0.000784052563927} Pt11 1.0 11 1
78 {} {0.160807872204 0.663089619442 0.00057705467087} Pt12 1.0 12 1
78 {} {0.661018212512 0.162725420175 0.000920728520472} Pt13 1.0 13 1
78 {} {0.411135549826 0.412811832894 0.00071410015234} Pt14 1.0 14 1
78 {} {0.411046970957 0.162808805214 0.000885435813198} Pt15 1.0 15 1
78 {} {0.160954509443 0.412847838787 0.000576699987834} Pt16 1.0 16 1
78 {} {0.744379333322 0.745846981429 0.0797764322784} Pt17 1.0 17 1
78 {} {0.744708021625 0.495515136144 0.0797869679916} Pt18 1.0 18 1
78 {} {0.49444054921 0.746181320973 0.0796680270913} Pt19 1.0 19 1
78 {} {-0.00557561066006 0.495784155495 0.0794295077045} Pt20 1.0 20 1
78 {} {0.494579013354 -0.00425113068667 0.0799751830267} Pt21 1.0 21 1
78 {} {0.244780443495 0.245916033286 0.0798354670346} Pt22 1.0 22 1
78 {} {0.244616066364 -0.0037118914283 0.0796686213808} Pt23 1.0 23 1
78 {} {-0.00495001370335 0.24550589141 0.0799219140981} Pt24 1.0 24 1
78 {} {0.494638159394 0.49577168507 0.0795915878762} Pt25 1.0 25 1
78 {} {0.244318741932 0.74586430373 0.0796458349197} Pt26 1.0 26 1
78 {} {0.244538349597 0.495623930771 0.0794148700824} Pt27 1.0 27 1
78 {} {-0.00543369685003 0.745619822298 0.0797567055672} Pt28 1.0 28 1
78 {} {0.744966172597 0.245295215498 0.0799107107245} Pt29 1.0 29 1
78 {} {0.744402485502 -0.00426493648375 0.0800851224583} Pt30 1.0 30 1
78 {} {0.494606347079 0.245667625147 0.0799232953307} Pt31 1.0 31 1
78 {} {-0.00508863802627 -0.00486065987333 0.0803704887204} Pt32 1.0 32 1
78 {} {0.328395999635 0.328338013038 0.157419596121} Pt33 1.0 33 1
78 {} {0.0778467481452 0.578296435284 0.156737564305} Pt34 1.0 34 1
78 {} {0.0779027354169 0.328296659134 0.157418327931} Pt35 1.0 35 1
78 {} {0.827923368275 0.578094190069 0.157262951875} Pt36 1.0 36 1
78 {} {0.578112567554 0.0787363638754 0.157881762462} Pt37 1.0 37 1
78 {} {0.577981973925 0.828691828241 0.15768323999} Pt38 1.0 38 1
78 {} {0.327856349827 0.078998936554 0.15771341249} Pt39 1.0 39 1
78 {} {0.827732732809 0.829211402414 0.15754218122} Pt40 1.0 40 1
78 {} {0.578649703918 0.57837212159 0.157179082882} Pt41 1.0 41 1
78 {} {0.579225876492 0.328157700427 0.157329808735} Pt42 1.0 42 1
78 {} {0.328139192025 0.578641126543 0.156838778861} Pt43 1.0 43 1
78 {} {0.82882615974 0.32761375551 0.157625744867} Pt44 1.0 44 1
78 {} {0.327303348014 0.83014608091 0.157066628137} Pt45 1.0 45 1
78 {} {0.0779718131854 0.0785917424461 0.157876168717} Pt46 1.0 46 1
78 {} {0.0783701072116 0.828045463778 0.158039278518} Pt47 1.0 47 1
78 {} {0.828416570058 0.0783084531071 0.15802104152} Pt48 1.0 48 1
78 {} {0.412697623292 0.410063025569 0.235553033266} Pt49 1.0 49 1
78 {} {0.411664521762 0.160726130695 0.2369972519} Pt50 1.0 50 1
78 {} {0.160261297195 0.410253848656 0.235471754226} Pt51 1.0 51 1
78 {} {0.661822959838 0.161142152053 0.237133768063} Pt52 1.0 52 1
78 {} {0.161435588659 0.661069740729 0.235821359771} Pt53 1.0 53 1
78 {} {0.910952302962 0.911691488842 0.237242706857} Pt54 1.0 54 1
78 {} {0.909407421754 0.662263870648 0.235491734186} Pt55 1.0 55 1
78 {} {0.661131071692 0.911783296911 0.237043197653} Pt56 1.0 56 1
78 {} {0.161221437078 0.160886786146 0.236999613236} Pt57 1.0 57 1
78 {} {0.9108158278 0.411311889685 0.23673447053} Pt58 1.0 58 1
78 {} {0.911423480122 0.161241392394 0.237265451806} Pt59 1.0 59 1
78 {} {0.662394554209 0.411095264167 0.23667858511} Pt60 1.0 60 1
78 {} {0.411331714727 0.912070078313 0.236836917031} Pt61 1.0 61 1
78 {} {0.411972868543 0.663151434604 0.23519439742} Pt62 1.0 62 1
78 {} {0.161510966661 0.91204765451 0.237000773438} Pt63 1.0 63 1
78 {} {0.661455637355 0.661830566494 0.236760038155} Pt64 1.0 64 1
1 {} {0.563849345916 0.378885051568 0.332568883197} H1 1.0 65 1
1 {} {0.457528205965 0.562593606232 0.30267462526} H2 1.0 66 1
1 {} {0.245099184038 0.507759048708 0.329507025878} H3 1.0 67 1
1 {} {0.104315219243 0.642652998259 0.328949296107} H4 1.0 68 1
8 {} {0.426332406762 0.532340642416 0.327918319052} O1 1.0 69 1
8 {} {0.151929814493 0.548676771649 0.317727571023} O2 1.0 70 1
8 {} {0.604002368128 0.345358732802 0.366489274885} O3 1.0 71 1
8 {} {0.332788317832 0.474106042107 0.394473984791} O4 1.0 72 1
16 {} {0.469636350864 0.465869934554 0.392579747896} 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} {11.0868989091 11.0868989091 29.0524121818 90 90 60.0000021818} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868989091 0 0} {5.54344908892 9.60153631557 0} {0 0 29.0524121818}} {{0.0901965471318 0 0} {-0.0520749961869 0.104149999243 0} {0 0 0.0344205497892}}
@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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