#MD System 2.0

@Title neb1_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 {} {0.664517323747 0.665429978088 -0.000113285166886} Pt1 1.0 1 1
78 {} {0.414704601675 0.915247986369 -0.00019826001515} Pt2 1.0 2 1
78 {} {0.414687698537 0.665474995232 -0.000156942725835} Pt3 1.0 3 1
78 {} {0.164563676343 0.915493982767 -0.000327931086848} Pt4 1.0 4 1
78 {} {0.914688409242 0.41530903584 0.000146571784857} Pt5 1.0 5 1
78 {} {0.914595995621 0.165471951636 -0.000135996189372} Pt6 1.0 6 1
78 {} {0.664763296524 0.415266768102 -0.000226205023049} Pt7 1.0 7 1
78 {} {0.164642424617 0.165506122021 0.000210361938036} Pt8 1.0 8 1
78 {} {0.914423963377 0.915527831962 -0.000326293481537} Pt9 1.0 9 1
78 {} {0.914490122369 0.66536103982 -5.77525711663e-05} Pt10 1.0 10 1
78 {} {0.664621323098 0.91531406941 -0.000237026733184} Pt11 1.0 11 1
78 {} {0.164515232954 0.665450177797 -0.000194920956951} Pt12 1.0 12 1
78 {} {0.664801386968 0.165195261637 -0.000175319123686} Pt13 1.0 13 1
78 {} {0.414696250614 0.415212208895 -0.000201055980712} Pt14 1.0 14 1
78 {} {0.414627695475 0.165226330995 8.95768946939e-05} Pt15 1.0 15 1
78 {} {0.164560524127 0.415227335419 0.000138267673172} Pt16 1.0 16 1
78 {} {0.748140801598 0.748401446175 0.0786767837197} Pt17 1.0 17 1
78 {} {0.748267022138 0.498587789138 0.0787105289408} Pt18 1.0 18 1
78 {} {0.498224667835 0.748505621898 0.0787634986169} Pt19 1.0 19 1
78 {} {-0.00148557197995 0.498369249063 0.0791616899104} Pt20 1.0 20 1
78 {} {0.498073303489 -0.00153704780368 0.078713688178} Pt21 1.0 21 1
78 {} {0.248060141181 0.248988535504 0.07935131086} Pt22 1.0 22 1
78 {} {0.248284243287 -0.00125958646182 0.0786280527962} Pt23 1.0 23 1
78 {} {-0.00120069193059 0.249103848314 0.0791475126987} Pt24 1.0 24 1
78 {} {0.498245513256 0.498459586689 0.0784287407655} Pt25 1.0 25 1
78 {} {0.248093585109 0.748748148341 0.0784165930607} Pt26 1.0 26 1
78 {} {0.248061901871 0.498472605738 0.0786975130043} Pt27 1.0 27 1
78 {} {-0.00186201879777 0.748343304301 0.0784851288683} Pt28 1.0 28 1
78 {} {0.748357690113 0.248606202885 0.078662740049} Pt29 1.0 29 1
78 {} {0.747979735343 -0.00124168343293 0.0786259044545} Pt30 1.0 30 1
78 {} {0.497638076949 0.248709112066 0.0786863773716} Pt31 1.0 31 1
78 {} {-0.00198040724153 -0.000881634169974 0.0784591707899} Pt32 1.0 32 1
78 {} {0.330487121755 0.332102971936 0.156935726042} Pt33 1.0 33 1
78 {} {0.0817794162002 0.581553775739 0.156809838313} Pt34 1.0 34 1
78 {} {0.0826075751486 0.332549777419 0.158042894856} Pt35 1.0 35 1
78 {} {0.831520281679 0.581535506178 0.156595605588} Pt36 1.0 36 1
78 {} {0.581624018726 0.0818973292832 0.156392035046} Pt37 1.0 37 1
78 {} {0.581905438107 0.83160751337 0.156421509283} Pt38 1.0 38 1
78 {} {0.331695470737 0.0812903827052 0.156672665489} Pt39 1.0 39 1
78 {} {0.831713036166 0.832133108819 0.15609469601} Pt40 1.0 40 1
78 {} {0.582091927952 0.58111211442 0.156388850043} Pt41 1.0 41 1
78 {} {0.582386637582 0.330936112688 0.15588184688} Pt42 1.0 42 1
78 {} {0.331767761597 0.582423511299 0.155794388134} Pt43 1.0 43 1
78 {} {0.83257305613 0.331219340932 0.156377499013} Pt44 1.0 44 1
78 {} {0.331327121782 0.832103368603 0.156217356304} Pt45 1.0 45 1
78 {} {0.0815997087429 0.0822979721709 0.156429464384} Pt46 1.0 46 1
78 {} {0.0808780140163 0.832876602593 0.155730664942} Pt47 1.0 47 1
78 {} {0.831812256357 0.0819330537219 0.15647689511} Pt48 1.0 48 1
78 {} {0.415740160559 0.414631083507 0.23334863802} Pt49 1.0 49 1
78 {} {0.416192094819 0.16275704839 0.235573080376} Pt50 1.0 50 1
78 {} {0.162759210307 0.415474488491 0.237867453659} Pt51 1.0 51 1
78 {} {0.665674110416 0.164117985773 0.235845590753} Pt52 1.0 52 1
78 {} {0.164575491205 0.667751470972 0.234366894485} Pt53 1.0 53 1
78 {} {0.91492415761 0.915288011197 0.235552296544} Pt54 1.0 54 1
78 {} {0.912731717333 0.666939144163 0.235248604775} Pt55 1.0 55 1
78 {} {0.665158070805 0.914696660202 0.23564080802} Pt56 1.0 56 1
78 {} {0.165374674494 0.163016029364 0.236080453084} Pt57 1.0 57 1
78 {} {0.913092898865 0.414943156731 0.236017365019} Pt58 1.0 58 1
78 {} {0.915193272661 0.164522223224 0.235822016535} Pt59 1.0 59 1
78 {} {0.665904320708 0.414547116602 0.23547691389} Pt60 1.0 60 1
78 {} {0.415444386804 0.914263981847 0.235745205034} Pt61 1.0 61 1
78 {} {0.415740242189 0.66550474091 0.235522333694} Pt62 1.0 62 1
78 {} {0.16528739769 0.914933533527 0.235452027465} Pt63 1.0 63 1
78 {} {0.664798362213 0.664882143034 0.235799140258} Pt64 1.0 64 1
1 {} {0.506584037224 0.362316891006 0.320621338959} H1 1.0 65 1
1 {} {0.416876713119 0.523126064537 0.314942199882} H2 1.0 66 1
1 {} {0.251604879158 0.449198875958 0.321419943709} H3 1.0 67 1
1 {} {0.0897945662704 0.550805934835 0.319043419375} H4 1.0 68 1
8 {} {0.413165184368 0.441355102623 0.326869243035} O1 1.0 69 1
8 {} {0.161262630831 0.451832807655 0.31702111976} O2 1.0 70 1
8 {} {0.55776018866 0.452002898729 0.404441540589} O3 1.0 71 1
8 {} {0.299464861807 0.582715511662 0.418343940204} O4 1.0 72 1
16 {} {0.428493800964 0.451033492168 0.41260884628} 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} {11.0868997576 11.0868997576 29.0524104849 90 90 60.0000004849} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868997576 0 0} {5.54344979755 9.6015368862 0} {0 0 29.0524104849}} {{0.0901965402289 0 0} {-0.0520749957635 0.104149993053 0} {0 0 0.0344205517996}}
@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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