#MD System 2.0

@Title neb3_max1_image01

@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 {} {0.666643309375 0.666691612445 -0.000182842258764} Pt1 1.0 1 1
78 {} {0.416673043806 0.91666115279 -0.000185213450795} Pt2 1.0 2 1
78 {} {0.416673575521 0.666692126656 -0.000181003331156} Pt3 1.0 3 1
78 {} {0.16666036968 0.916682967265 -0.000212662749285} Pt4 1.0 4 1
78 {} {0.916651253052 0.416662711091 -0.00017552378472} Pt5 1.0 5 1
78 {} {0.916627384001 0.166654664319 -0.000212876593609} Pt6 1.0 6 1
78 {} {0.666668963163 0.416665997325 -0.000210623824126} Pt7 1.0 7 1
78 {} {0.166648825435 0.166670634802 -0.000178950016898} Pt8 1.0 8 1
78 {} {0.916633192656 0.916734992944 -0.000205971409465} Pt9 1.0 9 1
78 {} {0.916637869169 0.666713996433 -0.000176175804826} Pt10 1.0 10 1
78 {} {0.666665472243 0.916685678687 -0.000208034908501} Pt11 1.0 11 1
78 {} {0.166655785613 0.666709381696 -0.000175307704958} Pt12 1.0 12 1
78 {} {0.666722783842 0.166652562955 -0.000211697232999} Pt13 1.0 13 1
78 {} {0.416696028699 0.416670631597 -0.000176680053813} Pt14 1.0 14 1
78 {} {0.416698665144 0.166654929954 -0.000176764679524} Pt15 1.0 15 1
78 {} {0.166660510847 0.416678193983 -0.000193621113909} Pt16 1.0 16 1
78 {} {0.750023927521 0.749929438404 0.0780474761071} Pt17 1.0 17 1
78 {} {0.750027334722 0.50002186071 0.0780413697898} Pt18 1.0 18 1
78 {} {0.500022316819 0.749974337645 0.0780903871263} Pt19 1.0 19 1
78 {} {0.000175402015657 0.499879695126 0.0781578339128} Pt20 1.0 20 1
78 {} {0.499970179363 -1.949346737e-05 0.0780427291961} Pt21 1.0 21 1
78 {} {0.249890093873 0.250126824995 0.0781398117947} Pt22 1.0 22 1
78 {} {0.250049391327 4.41463635763e-07 0.0780316637016} Pt23 1.0 23 1
78 {} {0.000151199487022 0.250112064545 0.0780995157994} Pt24 1.0 24 1
78 {} {0.50000131495 0.500038681871 0.0780315879736} Pt25 1.0 25 1
78 {} {0.250043573808 0.749990929094 0.0780376721539} Pt26 1.0 26 1
78 {} {0.249921568925 0.49990877267 0.0781181571435} Pt27 1.0 27 1
78 {} {0.0001031034288 0.749790537349 0.0780678975373} Pt28 1.0 28 1
78 {} {0.750094541582 0.249921140699 0.0780374275472} Pt29 1.0 29 1
78 {} {0.750026876448 3.07386573936e-05 0.0780380761081} Pt30 1.0 30 1
78 {} {0.499823592531 0.250060110759 0.0780616767103} Pt31 1.0 31 1
78 {} {-1.92308902145e-05 4.07445522386e-05 0.078026041211} Pt32 1.0 32 1
78 {} {0.332586065268 0.333083205503 0.156133467566} Pt33 1.0 33 1
78 {} {0.0841813090165 0.582044178634 0.156340111076} Pt34 1.0 34 1
78 {} {0.0844419156004 0.333473042735 0.156627901182} Pt35 1.0 35 1
78 {} {0.833604099523 0.582900545259 0.155720473148} Pt36 1.0 36 1
78 {} {0.584083092142 0.0829473957544 0.155489532616} Pt37 1.0 37 1
78 {} {0.584007986708 0.832799619354 0.155632849242} Pt38 1.0 38 1
78 {} {0.333932437957 0.0823848626049 0.15563462739} Pt39 1.0 39 1
78 {} {0.834026293255 0.832902334119 0.15545819542} Pt40 1.0 40 1
78 {} {0.58388634706 0.582515599636 0.155751167124} Pt41 1.0 41 1
78 {} {0.584525512453 0.332145410817 0.155274312867} Pt42 1.0 42 1
78 {} {0.333790819429 0.583251254224 0.155505017877} Pt43 1.0 43 1
78 {} {0.834171972558 0.332553429535 0.15548450626} Pt44 1.0 44 1
78 {} {0.33365496931 0.832777026927 0.155681377918} Pt45 1.0 45 1
78 {} {0.0834727610642 0.0830415454826 0.155463535815} Pt46 1.0 46 1
78 {} {0.0832649916405 0.833198988997 0.155380294475} Pt47 1.0 47 1
78 {} {0.833860555811 0.0827542856904 0.155846506334} Pt48 1.0 48 1
78 {} {0.41994122072 0.415155129965 0.233421554257} Pt49 1.0 49 1
78 {} {0.419662220006 0.163025160168 0.234524157514} Pt50 1.0 50 1
78 {} {0.167839744857 0.414671599504 0.236920587083} Pt51 1.0 51 1
78 {} {0.668169306253 0.165062118301 0.235218999312} Pt52 1.0 52 1
78 {} {0.167682502617 0.667442354879 0.234461292655} Pt53 1.0 53 1
78 {} {0.917550022648 0.91560172811 0.234979897149} Pt54 1.0 54 1
78 {} {0.915806720224 0.667056281808 0.234744555162} Pt55 1.0 55 1
78 {} {0.667914209635 0.915239434203 0.234883275064} Pt56 1.0 56 1
78 {} {0.167931355187 0.163145181001 0.234616292398} Pt57 1.0 57 1
78 {} {0.915554733528 0.415634890763 0.234751545329} Pt58 1.0 58 1
78 {} {0.917540292996 0.165318740472 0.234969568207} Pt59 1.0 59 1
78 {} {0.667990169274 0.415349563247 0.235047203386} Pt60 1.0 60 1
78 {} {0.418029263741 0.914683385798 0.234924553261} Pt61 1.0 61 1
78 {} {0.417926301208 0.665608246391 0.2353511241} Pt62 1.0 62 1
78 {} {0.16767906939 0.915283997686 0.234858823443} Pt63 1.0 63 1
78 {} {0.66719935526 0.665598169983 0.235011483804} Pt64 1.0 64 1
1 {} {0.475216301087 0.352570179842 0.330672718629} H1 1.0 65 1
1 {} {0.396362265669 0.50984962907 0.31820002188} H2 1.0 66 1
1 {} {0.251509677007 0.431255453763 0.323153781813} H3 1.0 67 1
1 {} {0.0859255301624 0.511179477185 0.320849750981} H4 1.0 68 1
8 {} {0.390067743258 0.440603571548 0.337513523868} O1 1.0 69 1
8 {} {0.169136659644 0.422041071337 0.313855806147} O2 1.0 70 1
8 {} {0.532719194029 0.465951220297 0.403976490866} O3 1.0 71 1
8 {} {0.283243663455 0.595645787415 0.43024943332} O4 1.0 72 1
16 {} {0.399153329847 0.471885234307 0.411195684811} 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} {11.0868999983 11.0868999983 29.0524100034 90 90 60.0000000034} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999983 0 0} {5.54344999859 9.60153704809 0} {0 0 29.0524100034}} {{0.0901965382707 0 0} {-0.0520749956434 0.104149991297 0} {0 0 0.0344205523701}}
@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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