#MD System 2.0

@Title neb3_max1_image04

@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 {} {0.666654547269 0.666676110881 -7.96898692183e-05} Pt1 1.0 1 1
78 {} {0.416667050684 0.916663278319 -8.06335416084e-05} Pt2 1.0 2 1
78 {} {0.416667233978 0.666676208355 -7.90777163006e-05} Pt3 1.0 3 1
78 {} {0.166661740585 0.916672644755 -9.26090878084e-05} Pt4 1.0 4 1
78 {} {0.916657237537 0.416663520489 -7.6548917277e-05} Pt5 1.0 5 1
78 {} {0.916646617141 0.166659775801 -9.26784583027e-05} Pt6 1.0 6 1
78 {} {0.666665256334 0.416665314666 -9.16564428218e-05} Pt7 1.0 7 1
78 {} {0.166656688629 0.166666819439 -7.76548517006e-05} Pt8 1.0 8 1
78 {} {0.916649098814 0.916696183196 -8.99915258998e-05} Pt9 1.0 9 1
78 {} {0.91665115787 0.666686948897 -7.7354900503e-05} Pt10 1.0 10 1
78 {} {0.666663633232 0.916673464023 -9.06357084186e-05} Pt11 1.0 11 1
78 {} {0.166659336318 0.666684470097 -7.71673576109e-05} Pt12 1.0 12 1
78 {} {0.666689592691 0.16665873163 -9.21172229236e-05} Pt13 1.0 13 1
78 {} {0.41667779393 0.416666670473 -7.75116670044e-05} Pt14 1.0 14 1
78 {} {0.416679108142 0.166659716642 -7.71560828874e-05} Pt15 1.0 15 1
78 {} {0.166661895545 0.416670250616 -8.45793599012e-05} Pt16 1.0 16 1
78 {} {0.750005648849 0.749966081851 0.0779659736816} Pt17 1.0 17 1
78 {} {0.750007228624 0.500007613363 0.0779632962596} Pt18 1.0 18 1
78 {} {0.500005404497 0.749985894396 0.0779843982278} Pt19 1.0 19 1
78 {} {7.38918478189e-05 0.499943632836 0.0780147395437} Pt20 1.0 20 1
78 {} {0.499982290305 -1.1515054379e-05 0.0779640470894} Pt21 1.0 21 1
78 {} {0.24994627416 0.250054800976 0.0780072091504} Pt22 1.0 22 1
78 {} {0.250017777688 -2.48883214836e-06 0.0779591707549} Pt23 1.0 23 1
78 {} {6.25927844725e-05 0.250047366474 0.0779896798024} Pt24 1.0 24 1
78 {} {0.499996095213 0.50001501825 0.0779584940058} Pt25 1.0 25 1
78 {} {0.250015129714 0.749993673378 0.0779609810033} Pt26 1.0 26 1
78 {} {0.249960485503 0.499956947889 0.0779966342944} Pt27 1.0 27 1
78 {} {4.05193412933e-05 0.749905713516 0.0779743002195} Pt28 1.0 28 1
78 {} {0.750037614122 0.249961857545 0.0779616953149} Pt29 1.0 29 1
78 {} {0.750007367123 1.17430966423e-05 0.0779618609792} Pt30 1.0 30 1
78 {} {0.499918005487 0.250023561783 0.0779722020765} Pt31 1.0 31 1
78 {} {-1.42293234582e-05 1.65484455765e-05 0.0779564646695} Pt32 1.0 32 1
78 {} {0.332581494794 0.333073691199 0.15612259832} Pt33 1.0 33 1
78 {} {0.0841696005158 0.582045735442 0.156324029666} Pt34 1.0 34 1
78 {} {0.0844375258403 0.333471140438 0.156617811606} Pt35 1.0 35 1
78 {} {0.833592278071 0.582902897232 0.155701745722} Pt36 1.0 36 1
78 {} {0.584081558198 0.0829355547082 0.15547186267} Pt37 1.0 37 1
78 {} {0.58399867523 0.832786103438 0.155619056661} Pt38 1.0 38 1
78 {} {0.333931347842 0.0823693654785 0.155615523463} Pt39 1.0 39 1
78 {} {0.834017531331 0.832899351424 0.155439838461} Pt40 1.0 40 1
78 {} {0.583872995646 0.582527284821 0.155737342164} Pt41 1.0 41 1
78 {} {0.584523649183 0.332145686489 0.15525645469} Pt42 1.0 42 1
78 {} {0.333785051201 0.583259982129 0.155485848498} Pt43 1.0 43 1
78 {} {0.834167080826 0.332554965881 0.155465188968} Pt44 1.0 44 1
78 {} {0.333664690743 0.832765776804 0.155666709408} Pt45 1.0 45 1
78 {} {0.0834722742745 0.0830340907446 0.155447123001} Pt46 1.0 46 1
78 {} {0.0832625094949 0.833198777442 0.155360662802} Pt47 1.0 47 1
78 {} {0.8338552315 0.0827448611764 0.155833147202} Pt48 1.0 48 1
78 {} {0.419956612302 0.415134745647 0.23340608807} Pt49 1.0 49 1
78 {} {0.419675860557 0.163000014349 0.234523364635} Pt50 1.0 50 1
78 {} {0.167821092677 0.414676200848 0.236986550636} Pt51 1.0 51 1
78 {} {0.66816345036 0.165054547902 0.235224148058} Pt52 1.0 52 1
78 {} {0.167664135333 0.667480117878 0.234453687914} Pt53 1.0 53 1
78 {} {0.917543862864 0.915589209821 0.23498966159} Pt54 1.0 54 1
78 {} {0.915779387023 0.66707509188 0.234748365413} Pt55 1.0 55 1
78 {} {0.667911414053 0.915238973668 0.234894306399} Pt56 1.0 56 1
78 {} {0.16792482057 0.16311912262 0.234618071015} Pt57 1.0 57 1
78 {} {0.915523513243 0.415636609781 0.234757188646} Pt58 1.0 58 1
78 {} {0.917539912979 0.165323866493 0.234976689884} Pt59 1.0 59 1
78 {} {0.667994387708 0.415343215345 0.235055261685} Pt60 1.0 60 1
78 {} {0.418029771256 0.914680479036 0.234934774329} Pt61 1.0 61 1
78 {} {0.417922890103 0.665618137626 0.23534855455} Pt62 1.0 62 1
78 {} {0.167668533398 0.915286623603 0.234869911012} Pt63 1.0 63 1
78 {} {0.667193832265 0.66559812541 0.235021837993} Pt64 1.0 64 1
1 {} {0.474999585441 0.352808024234 0.330671395133} H1 1.0 65 1
1 {} {0.396346226997 0.509440353318 0.318424073381} H2 1.0 66 1
1 {} {0.251930012674 0.431300636238 0.323225329047} H3 1.0 67 1
1 {} {0.0859972044635 0.511271082476 0.320823232256} H4 1.0 68 1
8 {} {0.390912496956 0.440720534811 0.338350744169} O1 1.0 69 1
8 {} {0.169149975923 0.422136829241 0.313812861722} O2 1.0 70 1
8 {} {0.531808800079 0.465013204146 0.40391432642} O3 1.0 71 1
8 {} {0.284249844318 0.593751521271 0.430356023082} O4 1.0 72 1
16 {} {0.398372984778 0.474690325468 0.40997589858} 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} {11.0868999933 11.0868999933 29.0524100135 90 90 60.0000000135} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999933 0 0} {5.54344999438 9.60153704469 0} {0 0 29.0524100135}} {{0.0901965383114 0 0} {-0.0520749956458 0.104149991334 0} {0 0 0.0344205523581}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@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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