#MD System 2.0

@Title neb2_max2_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 {} {0.660854502531 0.662974372035 0.00064659902255} Pt1 1.0 1 1
78 {} {0.411061025316 0.91302935464 0.000562259434942} Pt2 1.0 2 1
78 {} {0.410984225907 0.663081710437 0.000603485117175} Pt3 1.0 3 1
78 {} {0.160826074245 0.91305716942 0.000883089351048} Pt4 1.0 4 1
78 {} {0.910849784203 0.412891987895 0.00068938431337} Pt5 1.0 5 1
78 {} {0.911142922208 0.162716230832 0.00104991993219} Pt6 1.0 6 1
78 {} {0.661055839081 0.412873373932 0.000717613581606} Pt7 1.0 7 1
78 {} {0.160989936478 0.163023610314 0.000688110339165} Pt8 1.0 8 1
78 {} {0.910923149991 0.913000672096 0.00107709314358} Pt9 1.0 9 1
78 {} {0.910648511676 0.663145900071 0.000560591248614} Pt10 1.0 10 1
78 {} {0.660829106994 0.912966338688 0.000810907074656} Pt11 1.0 11 1
78 {} {0.16088525694 0.663048312066 0.000525426645911} Pt12 1.0 12 1
78 {} {0.661037916768 0.16274870858 0.000897261007541} Pt13 1.0 13 1
78 {} {0.411137212403 0.412820232414 0.000654914506217} Pt14 1.0 14 1
78 {} {0.411081014483 0.16277692873 0.000828496434372} Pt15 1.0 15 1
78 {} {0.160971441214 0.412867284723 0.000488964210878} Pt16 1.0 16 1
78 {} {0.744445238528 0.745794340539 0.079729976723} Pt17 1.0 17 1
78 {} {0.744699028721 0.495489588091 0.0797031460029} Pt18 1.0 18 1
78 {} {0.494460461035 0.746123598548 0.0795902958502} Pt19 1.0 19 1
78 {} {-0.00548050569314 0.495761177083 0.0794019348022} Pt20 1.0 20 1
78 {} {0.494568572655 -0.00421850603312 0.079943550416} Pt21 1.0 21 1
78 {} {0.244700200437 0.245919481533 0.0797249133579} Pt22 1.0 22 1
78 {} {0.244553413992 -0.0037708224698 0.0796362403286} Pt23 1.0 23 1
78 {} {-0.00502756551832 0.245567907865 0.0798966921038} Pt24 1.0 24 1
78 {} {0.494519552112 0.49580083891 0.0795311369006} Pt25 1.0 25 1
78 {} {0.244373728888 0.745791187676 0.0796286783626} Pt26 1.0 26 1
78 {} {0.244486502127 0.495691030962 0.0793522019771} Pt27 1.0 27 1
78 {} {-0.00536939556125 0.745596229989 0.0797415117626} Pt28 1.0 28 1
78 {} {0.744889194488 0.245382018302 0.0798931516428} Pt29 1.0 29 1
78 {} {0.744479849942 -0.00428674064602 0.0800600197907} Pt30 1.0 30 1
78 {} {0.49459293039 0.245675012187 0.0798304125012} Pt31 1.0 31 1
78 {} {-0.00505900743328 -0.00489543069088 0.0803439123798} Pt32 1.0 32 1
78 {} {0.328353593404 0.328241581601 0.157228966756} Pt33 1.0 33 1
78 {} {0.0778297392222 0.578332818199 0.156748008694} Pt34 1.0 34 1
78 {} {0.0778313131519 0.328295272776 0.157345764358} Pt35 1.0 35 1
78 {} {0.827913240407 0.578108821 0.157169851192} Pt36 1.0 36 1
78 {} {0.578144900301 0.0787553654615 0.157802827676} Pt37 1.0 37 1
78 {} {0.578023620911 0.8286843165 0.15758325355} Pt38 1.0 38 1
78 {} {0.327858008587 0.0789233422292 0.157627877914} Pt39 1.0 39 1
78 {} {0.827734196014 0.829166263059 0.157511737944} Pt40 1.0 40 1
78 {} {0.578555856676 0.578335847446 0.157078670133} Pt41 1.0 41 1
78 {} {0.578990943117 0.328214115441 0.157256944842} Pt42 1.0 42 1
78 {} {0.328032803992 0.578536077486 0.156816420889} Pt43 1.0 43 1
78 {} {0.828612513145 0.327791341805 0.157554558523} Pt44 1.0 44 1
78 {} {0.327387106013 0.830015443589 0.156977715736} Pt45 1.0 45 1
78 {} {0.0779161666304 0.0785493144817 0.157783817357} Pt46 1.0 46 1
78 {} {0.0784357944198 0.827874049852 0.158032776315} Pt47 1.0 47 1
78 {} {0.828338075979 0.0783445312174 0.157950964828} Pt48 1.0 48 1
78 {} {0.412597048086 0.409888728112 0.235334831026} Pt49 1.0 49 1
78 {} {0.41174918411 0.160751485772 0.236861546151} Pt50 1.0 50 1
78 {} {0.160637251897 0.409897173292 0.235298831241} Pt51 1.0 51 1
78 {} {0.661758917764 0.161227529137 0.237058170896} Pt52 1.0 52 1
78 {} {0.161385821254 0.66086452295 0.235877451351} Pt53 1.0 53 1
78 {} {0.910909984891 0.911688056822 0.23715506984} Pt54 1.0 54 1
78 {} {0.90930718051 0.662174208726 0.235454601838} Pt55 1.0 55 1
78 {} {0.661006006096 0.91186912171 0.236933604255} Pt56 1.0 56 1
78 {} {0.161275233966 0.160808796864 0.236849109631} Pt57 1.0 57 1
78 {} {0.91077102257 0.411300873238 0.236607555285} Pt58 1.0 58 1
78 {} {0.911331655864 0.161305607823 0.237087594911} Pt59 1.0 59 1
78 {} {0.662167183935 0.411092427095 0.236626587526} Pt60 1.0 60 1
78 {} {0.411342480443 0.911904987745 0.2366990907} Pt61 1.0 61 1
78 {} {0.41181000687 0.66348230294 0.234733270425} Pt62 1.0 62 1
78 {} {0.161561671908 0.911830804115 0.236874827089} Pt63 1.0 63 1
78 {} {0.661330274556 0.661655272697 0.236607933067} Pt64 1.0 64 1
1 {} {0.555248548075 0.387737096341 0.331543781968} H1 1.0 65 1
1 {} {0.467320154987 0.56603554876 0.30153677802} H2 1.0 66 1
1 {} {0.245566964389 0.509108106998 0.330589663167} H3 1.0 67 1
1 {} {0.101041332432 0.645156766858 0.330174844699} H4 1.0 68 1
8 {} {0.423798765695 0.526206194503 0.329104702177} O1 1.0 69 1
8 {} {0.150805539912 0.551212892881 0.317286940017} O2 1.0 70 1
8 {} {0.595602945603 0.341686037598 0.369890557114} O3 1.0 71 1
8 {} {0.347453755913 0.458118100072 0.397063534379} O4 1.0 72 1
16 {} {0.469317213265 0.474705180935 0.390368477934} 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 29.0524121819 90 90 60.0000021819} {{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 29.0524121819}} {{0.0901965471318 0 0} {-0.0520749961869 0.104149999243 0} {0 0 0.0344205497891}}
@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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