#MD System 2.0

@Title neb1_max2_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 {} {0.660945275401 0.663146080174 0.000633807268711} Pt1 1.0 1 1
78 {} {0.411154796184 0.913076377471 0.000450888763904} Pt2 1.0 2 1
78 {} {0.411134181646 0.663168752678 0.000559118142982} Pt3 1.0 3 1
78 {} {0.160881934486 0.913211703278 0.000694105013632} Pt4 1.0 4 1
78 {} {0.911012997488 0.412958861603 0.000698899193897} Pt5 1.0 5 1
78 {} {0.911334826113 0.162786462664 0.000975134410893} Pt6 1.0 6 1
78 {} {0.661244336291 0.412925977089 0.000681221853304} Pt7 1.0 7 1
78 {} {0.161248048284 0.163160246473 0.000812937399568} Pt8 1.0 8 1
78 {} {0.910910568291 0.913079072093 0.000820706930891} Pt9 1.0 9 1
78 {} {0.91067878005 0.663188474685 0.000498405223132} Pt10 1.0 10 1
78 {} {0.660989151005 0.912929568687 0.000673028890809} Pt11 1.0 11 1
78 {} {0.160849170131 0.663156953039 0.000391484597848} Pt12 1.0 12 1
78 {} {0.661221621468 0.162630175361 0.000839308088729} Pt13 1.0 13 1
78 {} {0.411293861841 0.412778586971 0.000552546491035} Pt14 1.0 14 1
78 {} {0.411149720021 0.162883389952 0.000966083026329} Pt15 1.0 15 1
78 {} {0.161126813301 0.412808253949 0.000686485440919} Pt16 1.0 16 1
78 {} {0.744573842784 0.745986577868 0.0797586213879} Pt17 1.0 17 1
78 {} {0.74505804774 0.495744847037 0.0796382591799} Pt18 1.0 18 1
78 {} {0.494726276193 0.746320597875 0.0795511021222} Pt19 1.0 19 1
78 {} {-0.00531799818204 0.495958817846 0.0795036049048} Pt20 1.0 20 1
78 {} {0.494845315093 -0.00412490535851 0.0799055763593} Pt21 1.0 21 1
78 {} {0.245259011813 0.246450760819 0.0802172692084} Pt22 1.0 22 1
78 {} {0.244757098994 -0.00330153413252 0.0795484236745} Pt23 1.0 23 1
78 {} {-0.0045449252369 0.245993982829 0.0799517641099} Pt24 1.0 24 1
78 {} {0.494979545149 0.495795079064 0.0793275671411} Pt25 1.0 25 1
78 {} {0.244439278723 0.746164942111 0.0792595204156} Pt26 1.0 26 1
78 {} {0.244845551252 0.495762427323 0.0793278259519} Pt27 1.0 27 1
78 {} {-0.00546382291776 0.745873188477 0.0794884890979} Pt28 1.0 28 1
78 {} {0.745064369397 0.245580792276 0.0797416421523} Pt29 1.0 29 1
78 {} {0.744476744631 -0.00404536548902 0.0799753919663} Pt30 1.0 30 1
78 {} {0.494686392656 0.245987539471 0.079922023153} Pt31 1.0 31 1
78 {} {-0.00521732336583 -0.00408262168354 0.0800478192896} Pt32 1.0 32 1
78 {} {0.328660714905 0.329310075372 0.157894964328} Pt33 1.0 33 1
78 {} {0.0778977541168 0.578863129644 0.156696545616} Pt34 1.0 34 1
78 {} {0.0786041945322 0.328949906133 0.157806490446} Pt35 1.0 35 1
78 {} {0.828213537285 0.578477769579 0.157320484724} Pt36 1.0 36 1
78 {} {0.578030369071 0.0790039436194 0.15787837159} Pt37 1.0 37 1
78 {} {0.578084499333 0.829160964592 0.157659137062} Pt38 1.0 38 1
78 {} {0.328055819492 0.0795568147633 0.157814507969} Pt39 1.0 39 1
78 {} {0.827884135413 0.82970922701 0.15741429784} Pt40 1.0 40 1
78 {} {0.579090957505 0.57890476417 0.156860291485} Pt41 1.0 41 1
78 {} {0.579412073288 0.328428523881 0.156989944415} Pt42 1.0 42 1
78 {} {0.328461162379 0.579569594731 0.156300620945} Pt43 1.0 43 1
78 {} {0.829872136752 0.327647346826 0.157302154755} Pt44 1.0 44 1
78 {} {0.326921226375 0.831428085904 0.156665244699} Pt45 1.0 45 1
78 {} {0.0782311516745 0.0794930442325 0.157847393951} Pt46 1.0 46 1
78 {} {0.0778233771283 0.829821666504 0.157262468149} Pt47 1.0 47 1
78 {} {0.828491370713 0.0789522638908 0.15784521642} Pt48 1.0 48 1
78 {} {0.411658182692 0.411790743162 0.235070405898} Pt49 1.0 49 1
78 {} {0.411627367341 0.161081024926 0.237209199378} Pt50 1.0 50 1
78 {} {0.159158008682 0.412784361192 0.236360541792} Pt51 1.0 51 1
78 {} {0.662090104382 0.161546775548 0.236776982225} Pt52 1.0 52 1
78 {} {0.160833650584 0.664142013011 0.234562919698} Pt53 1.0 53 1
78 {} {0.911095114382 0.912543469871 0.2370714385} Pt54 1.0 54 1
78 {} {0.909693370211 0.663334677209 0.235622626174} Pt55 1.0 55 1
78 {} {0.661363640015 0.912373865292 0.237074674789} Pt56 1.0 56 1
78 {} {0.161356637508 0.161863247767 0.23723179655} Pt57 1.0 57 1
78 {} {0.911271277418 0.412087543111 0.236843727659} Pt58 1.0 58 1
78 {} {0.911821603742 0.16179944778 0.237223834016} Pt59 1.0 59 1
78 {} {0.664165372251 0.411937473576 0.235371837711} Pt60 1.0 60 1
78 {} {0.411389009443 0.913216449861 0.236877570718} Pt61 1.0 61 1
78 {} {0.412041661564 0.666027115054 0.234212579447} Pt62 1.0 62 1
78 {} {0.161428445813 0.913164054787 0.236827456986} Pt63 1.0 63 1
78 {} {0.661746364227 0.662682756169 0.236810323838} Pt64 1.0 64 1
1 {} {0.541026485168 0.401177530011 0.319840429975} H1 1.0 65 1
1 {} {0.450226900023 0.561166209404 0.302991214599} H2 1.0 66 1
1 {} {0.252433544932 0.500483216239 0.32636998693} H3 1.0 67 1
1 {} {0.103965911665 0.634399070028 0.324857660998} H4 1.0 68 1
8 {} {0.447581869025 0.47837653305 0.318696420534} O1 1.0 69 1
8 {} {0.151959523109 0.531661749156 0.322061128414} O2 1.0 70 1
8 {} {0.599032976563 0.387545516623 0.38070610203} O3 1.0 71 1
8 {} {0.327733695059 0.521229009767 0.39913039312} O4 1.0 72 1
16 {} {0.471385454214 0.4066743921 0.4063229475} 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} {11.0868991818 11.0868991818 29.0524116363 90 90 60.0000016363} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868991818 0 0} {5.54344931669 9.60153649895 0} {0 0 29.0524116363}} {{0.0901965449133 0 0} {-0.0520749960511 0.104149997254 0} {0 0 0.0344205504355}}
@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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