#MD System 2.0

@Title neb0_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 {} {0.661009939525 0.663078605695 0.000943084725869} Pt1 1.0 1 1
78 {} {0.411106236998 0.912959940062 0.000795431005671} Pt2 1.0 2 1
78 {} {0.411156061298 0.663018694586 0.00104180921924} Pt3 1.0 3 1
78 {} {0.161099919606 0.913067812689 0.000933882012374} Pt4 1.0 4 1
78 {} {0.911186517583 0.412867514573 0.00102592190923} Pt5 1.0 5 1
78 {} {0.911148267296 0.162963603956 0.00099963126081} Pt6 1.0 6 1
78 {} {0.661139671339 0.413002571304 0.000923423211851} Pt7 1.0 7 1
78 {} {0.160988184086 0.163070096029 0.000929980088435} Pt8 1.0 8 1
78 {} {0.911109593687 0.91304156567 0.00110205202391} Pt9 1.0 9 1
78 {} {0.910999112938 0.663017279944 0.000991861801678} Pt10 1.0 10 1
78 {} {0.661028820388 0.912971019588 0.000959706985012} Pt11 1.0 11 1
78 {} {0.161126935566 0.66297910411 0.0010349803884} Pt12 1.0 12 1
78 {} {0.661179246143 0.162887687 0.000974997621135} Pt13 1.0 13 1
78 {} {0.411147269747 0.412966931526 0.00105863725133} Pt14 1.0 14 1
78 {} {0.411109005925 0.162969777102 0.00103078095854} Pt15 1.0 15 1
78 {} {0.16111188173 0.412929925622 0.000999971504051} Pt16 1.0 16 1
78 {} {0.744492631917 0.746036753789 0.0800149722575} Pt17 1.0 17 1
78 {} {0.744573987585 0.496105589646 0.0800151363609} Pt18 1.0 18 1
78 {} {0.494470827563 0.746261688581 0.0801264213345} Pt19 1.0 19 1
78 {} {-0.00512729705131 0.496074565075 0.0801461138416} Pt20 1.0 20 1
78 {} {0.494424809984 -0.00391844749785 0.0800323346042} Pt21 1.0 21 1
78 {} {0.244572104538 0.246451867589 0.0801969760629} Pt22 1.0 22 1
78 {} {0.244628808471 -0.00371140457105 0.0798512502096} Pt23 1.0 23 1
78 {} {-0.00501350670724 0.246481710991 0.0802719725489} Pt24 1.0 24 1
78 {} {0.494169787199 0.496351382118 0.080134413831} Pt25 1.0 25 1
78 {} {0.244580112297 0.745897295968 0.0801722142309} Pt26 1.0 26 1
78 {} {0.244430306095 0.496117461442 0.0802196887496} Pt27 1.0 27 1
78 {} {-0.00512600808305 0.745629270205 0.0801423969346} Pt28 1.0 28 1
78 {} {0.744610476748 0.246153038374 0.0800378966198} Pt29 1.0 29 1
78 {} {0.744479138546 -0.00386640826583 0.0801167227182} Pt30 1.0 30 1
78 {} {0.494044813427 0.246312549121 0.080145925543} Pt31 1.0 31 1
78 {} {-0.0050621813309 -0.00446039081734 0.0802537032783} Pt32 1.0 32 1
78 {} {0.328339220496 0.329142665149 0.157976662205} Pt33 1.0 33 1
78 {} {0.0780040952887 0.578960515075 0.157484934256} Pt34 1.0 34 1
78 {} {0.0786506924944 0.329014127926 0.158085964465} Pt35 1.0 35 1
78 {} {0.827872443781 0.578578760945 0.157521286218} Pt36 1.0 36 1
78 {} {0.578413105685 0.0792621937674 0.157804632728} Pt37 1.0 37 1
78 {} {0.578128736293 0.828825166386 0.157636315124} Pt38 1.0 38 1
78 {} {0.328254518504 0.0787238776724 0.157592586087} Pt39 1.0 39 1
78 {} {0.827910735479 0.829394353871 0.157515175915} Pt40 1.0 40 1
78 {} {0.578357777326 0.578248951968 0.157890968401} Pt41 1.0 41 1
78 {} {0.578665515147 0.328642570126 0.157727820385} Pt42 1.0 42 1
78 {} {0.328728642737 0.578496367098 0.157827023055} Pt43 1.0 43 1
78 {} {0.827983444974 0.328871090082 0.157797019288} Pt44 1.0 44 1
78 {} {0.327995644431 0.829129857889 0.157560625096} Pt45 1.0 45 1
78 {} {0.0778143948879 0.0790556476424 0.157574703901} Pt46 1.0 46 1
78 {} {0.0784049043042 0.828548234804 0.15794201958} Pt47 1.0 47 1
78 {} {0.827763534306 0.0792556736518 0.157841210854} Pt48 1.0 48 1
78 {} {0.414341675973 0.409389407257 0.236477510656} Pt49 1.0 49 1
78 {} {0.412253621104 0.160451560907 0.236525672698} Pt50 1.0 50 1
78 {} {0.160653162207 0.411203719118 0.236211368209} Pt51 1.0 51 1
78 {} {0.662021374797 0.161702384283 0.237831445989} Pt52 1.0 52 1
78 {} {0.161888462141 0.662907375265 0.235521791363} Pt53 1.0 53 1
78 {} {0.910880800438 0.912321781278 0.236693765335} Pt54 1.0 54 1
78 {} {0.90920419503 0.662772438549 0.235603516399} Pt55 1.0 55 1
78 {} {0.66139111525 0.911813715771 0.236546576082} Pt56 1.0 56 1
78 {} {0.161953064584 0.16055514589 0.236564448485} Pt57 1.0 57 1
78 {} {0.910931049445 0.411371425018 0.236612524055} Pt58 1.0 58 1
78 {} {0.911849887296 0.161361985212 0.236601560593} Pt59 1.0 59 1
78 {} {0.662286621529 0.410705957602 0.23779361394} Pt60 1.0 60 1
78 {} {0.412010834762 0.911062905806 0.236613014096} Pt61 1.0 61 1
78 {} {0.41271749419 0.662315947665 0.23684015137} Pt62 1.0 62 1
78 {} {0.162198046317 0.911941009236 0.23661480935} Pt63 1.0 63 1
78 {} {0.661535842317 0.661241066494 0.236673934448} Pt64 1.0 64 1
1 {} {0.561993222627 0.369244801828 0.323512218166} H1 1.0 65 1
1 {} {0.450467364816 0.574657803665 0.308861934237} H2 1.0 66 1
1 {} {0.255070094821 0.494301077574 0.325699885929} H3 1.0 67 1
1 {} {0.113614832422 0.634551512928 0.324023273075} H4 1.0 68 1
8 {} {0.431857908253 0.50249335145 0.322782682392} O1 1.0 69 1
8 {} {0.156053792779 0.535948492472 0.314293138012} O2 1.0 70 1
8 {} {0.594813950981 0.359494339433 0.374749158101} O3 1.0 71 1
8 {} {0.323806483897 0.482927441149 0.395143183694} O4 1.0 72 1
16 {} {0.458286420548 0.49172407352 0.389586957699} 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} {11.0868990909 11.0868990909 29.0524118182 90 90 60.0000018182} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868990909 0 0} {5.54344924077 9.60153643783 0} {0 0 29.0524118182}} {{0.0901965456528 0 0} {-0.0520749960963 0.104149997917 0} {0 0 0.03442055022}}
@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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