#MD System 2.0

@Title neb1_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 {} {0.660784061395 0.663089709205 0.000691922357108} Pt1 1.0 1 1
78 {} {0.411007227407 0.913079063131 0.00051259074996} Pt2 1.0 2 1
78 {} {0.410998923963 0.663162916857 0.000726441641018} Pt3 1.0 3 1
78 {} {0.160801437126 0.913139748248 0.000902623701613} Pt4 1.0 4 1
78 {} {0.910766845516 0.412949105635 0.000739645718301} Pt5 1.0 5 1
78 {} {0.911163491517 0.162743149224 0.00104243081192} Pt6 1.0 6 1
78 {} {0.661071889511 0.412944057268 0.000811421138528} Pt7 1.0 7 1
78 {} {0.16107779881 0.163008931492 0.000738112524228} Pt8 1.0 8 1
78 {} {0.910818171841 0.913059515124 0.0010320672875} Pt9 1.0 9 1
78 {} {0.910547011621 0.663208896901 0.000575873160478} Pt10 1.0 10 1
78 {} {0.660787770116 0.912980686673 0.0007439906998} Pt11 1.0 11 1
78 {} {0.160779149147 0.663151245808 0.000571817912148} Pt12 1.0 12 1
78 {} {0.661061800705 0.162690175155 0.000911931963301} Pt13 1.0 13 1
78 {} {0.411192490226 0.412800881155 0.000698405954106} Pt14 1.0 14 1
78 {} {0.411048165993 0.162828989242 0.000916536591822} Pt15 1.0 15 1
78 {} {0.160967611703 0.412833755237 0.00064049749163} Pt16 1.0 16 1
78 {} {0.744395649181 0.745899400894 0.0797773691655} Pt17 1.0 17 1
78 {} {0.744808929961 0.495560246938 0.0797833662769} Pt18 1.0 18 1
78 {} {0.494548502804 0.746186950574 0.079657235847} Pt19 1.0 19 1
78 {} {-0.0055873621331 0.495796691289 0.0794236912936} Pt20 1.0 20 1
78 {} {0.494659005075 -0.00421961352884 0.0799450362993} Pt21 1.0 21 1
78 {} {0.244905346869 0.246041459564 0.0799608223312} Pt22 1.0 22 1
78 {} {0.244662284458 -0.00363247512017 0.0796499877028} Pt23 1.0 23 1
78 {} {-0.00487214597086 0.245564131484 0.0799208221062} Pt24 1.0 24 1
78 {} {0.494761360853 0.495712443097 0.079562915332} Pt25 1.0 25 1
78 {} {0.244321730806 0.745901326547 0.079566705191} Pt26 1.0 26 1
78 {} {0.244664343942 0.49557227571 0.0793807083277} Pt27 1.0 27 1
78 {} {-0.00549535386648 0.745704574175 0.0796955420383} Pt28 1.0 28 1
78 {} {0.744992824362 0.245336503229 0.0798839760154} Pt29 1.0 29 1
78 {} {0.744379220871 -0.00422603169117 0.0800713826875} Pt30 1.0 30 1
78 {} {0.494637316197 0.245754023984 0.0799448947732} Pt31 1.0 31 1
78 {} {-0.00516140396678 -0.00464867601767 0.0802988923074} Pt32 1.0 32 1
78 {} {0.328589983989 0.328544581258 0.157640591755} Pt33 1.0 33 1
78 {} {0.0777863773465 0.578366274324 0.156732244612} Pt34 1.0 34 1
78 {} {0.0779476925012 0.328366718652 0.157483329975} Pt35 1.0 35 1
78 {} {0.827988242907 0.578151089645 0.157316083557} Pt36 1.0 36 1
78 {} {0.578083443804 0.0787371298976 0.157918810816} Pt37 1.0 37 1
78 {} {0.577998712928 0.828766452696 0.15772676211} Pt38 1.0 38 1
78 {} {0.327889948599 0.0791442996162 0.157777840258} Pt39 1.0 39 1
78 {} {0.827741689265 0.829390556852 0.157530343075} Pt40 1.0 40 1
78 {} {0.578825191103 0.578465289631 0.157142935315} Pt41 1.0 41 1
78 {} {0.579440991541 0.328086707126 0.15723951883} Pt42 1.0 42 1
78 {} {0.328163133845 0.578934182342 0.156675372081} Pt43 1.0 43 1
78 {} {0.829266797286 0.327422407019 0.157575916509} Pt44 1.0 44 1
78 {} {0.327085546332 0.830611439934 0.156984476588} Pt45 1.0 45 1
78 {} {0.0779973049968 0.0788181059009 0.157924388299} Pt46 1.0 46 1
78 {} {0.0781956969837 0.828538520163 0.157889964282} Pt47 1.0 47 1
78 {} {0.828502584969 0.0784046104064 0.158020703777} Pt48 1.0 48 1
78 {} {0.412336083779 0.410310707522 0.235264695443} Pt49 1.0 49 1
78 {} {0.411641057374 0.160575302099 0.237087560732} Pt50 1.0 50 1
78 {} {0.159678190947 0.410789234888 0.235665232104} Pt51 1.0 51 1
78 {} {0.662021020353 0.16096795568 0.237000771979} Pt52 1.0 52 1
78 {} {0.161237854864 0.661996908066 0.235478835015} Pt53 1.0 53 1
78 {} {0.91096612281 0.911862303457 0.23723510793} Pt54 1.0 54 1
78 {} {0.909513795507 0.662455351263 0.235510069244} Pt55 1.0 55 1
78 {} {0.661222362463 0.911843441125 0.237086242788} Pt56 1.0 56 1
78 {} {0.161204874523 0.161107374518 0.237092457192} Pt57 1.0 57 1
78 {} {0.91097761946 0.411443922298 0.236809847958} Pt58 1.0 58 1
78 {} {0.91160350499 0.161271637062 0.237329296327} Pt59 1.0 59 1
78 {} {0.663318158827 0.411335661202 0.236209086496} Pt60 1.0 60 1
78 {} {0.411346655622 0.912398593542 0.236922429557} Pt61 1.0 61 1
78 {} {0.411971340865 0.664508756565 0.234624430183} Pt62 1.0 62 1
78 {} {0.161439081121 0.91237461451 0.23705302207} Pt63 1.0 63 1
78 {} {0.661495586957 0.662039443653 0.236879429784} Pt64 1.0 64 1
1 {} {0.560635176429 0.379611339168 0.323263808424} H1 1.0 65 1
1 {} {0.453343580257 0.561150852184 0.300348514008} H2 1.0 66 1
1 {} {0.24843846757 0.503009325954 0.328690850652} H3 1.0 67 1
1 {} {0.103404654962 0.641869216503 0.327786162515} H4 1.0 68 1
8 {} {0.436229711291 0.518175471966 0.32968065029} O1 1.0 69 1
8 {} {0.152158309232 0.545150853238 0.318920355347} O2 1.0 70 1
8 {} {0.600443859325 0.366426115519 0.373106320809} O3 1.0 71 1
8 {} {0.323358376892 0.495128229707 0.393622231236} O4 1.0 72 1
16 {} {0.475181258459 0.439794396072 0.398755045369} 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} {11.086899 11.086899 29.052412 90 90 60.000002} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899 0 0} {5.54344916484 9.6015363767 0} {0 0 29.052412}} {{0.0901965463923 0 0} {-0.0520749961416 0.10414999858 0} {0 0 0.0344205500046}}
@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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