#MD System 2.0

@Title neb1_max1_image05

@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 {} {0.663976460293 0.665110964019 -7.53501856027e-05} Pt1 1.0 1 1
78 {} {0.414198459909 0.914895875998 -0.000185870981501} Pt2 1.0 2 1
78 {} {0.414182822732 0.665169708412 -0.000124745266034} Pt3 1.0 3 1
78 {} {0.16402914853 0.91519515774 -0.000334018772509} Pt4 1.0 4 1
78 {} {0.914190397113 0.414968202959 0.000245738865438} Pt5 1.0 5 1
78 {} {0.914085652715 0.165174937606 -9.41326136474e-05} Pt6 1.0 6 1
78 {} {0.664277973469 0.4149169047 -0.000206241998191} Pt7 1.0 7 1
78 {} {0.164133476202 0.165214161787 0.000326242261854} Pt8 1.0 8 1
78 {} {0.913865576188 0.915214345979 -0.000336431878148} Pt9 1.0 9 1
78 {} {0.913947804712 0.665011870102 -7.78705216634e-06} Pt10 1.0 10 1
78 {} {0.66410170178 0.914967985773 -0.000222955565787} Pt11 1.0 11 1
78 {} {0.163965950862 0.665131709923 -0.00017618047773} Pt12 1.0 12 1
78 {} {0.664306098468 0.16482648501 -0.000142995658835} Pt13 1.0 13 1
78 {} {0.41418241185 0.414843951807 -0.000189054602121} Pt14 1.0 14 1
78 {} {0.414093674652 0.164868579897 0.000177242072826} Pt15 1.0 15 1
78 {} {0.164022609103 0.414861872547 0.000247517929519} Pt16 1.0 16 1
78 {} {0.747663219878 0.748017521064 0.0788086949138} Pt17 1.0 17 1
78 {} {0.747823500313 0.4982123073 0.078858361535} Pt18 1.0 18 1
78 {} {0.497771243073 0.748128144755 0.0789095612863} Pt19 1.0 19 1
78 {} {-0.00193562679845 0.497997716221 0.0793767317986} Pt20 1.0 20 1
78 {} {0.497603449052 -0.00192414027382 0.0788563533271} Pt21 1.0 21 1
78 {} {0.247623032485 0.248671651731 0.0796282429925} Pt22 1.0 22 1
78 {} {0.247829434065 -0.00158223111119 0.0787535628289} Pt23 1.0 23 1
78 {} {-0.00155678482652 0.248829484131 0.0793807738748} Pt24 1.0 24 1
78 {} {0.497799690182 0.498036972338 0.0785109185202} Pt25 1.0 25 1
78 {} {0.247593500621 0.748423911238 0.0784904424479} Pt26 1.0 26 1
78 {} {0.247616275305 0.498111680581 0.0788114326291} Pt27 1.0 27 1
78 {} {-0.00237412146403 0.747992509561 0.0785625722342} Pt28 1.0 28 1
78 {} {0.747905021293 0.248281094552 0.0787972446733} Pt29 1.0 29 1
78 {} {0.747455609769 -0.00157935723177 0.0787540633313} Pt30 1.0 30 1
78 {} {0.497103743489 0.24835979603 0.0788203123005} Pt31 1.0 31 1
78 {} {-0.0024731598256 -0.0011251369137 0.078546600344} Pt32 1.0 32 1
78 {} {0.329990527069 0.331872613578 0.157166759207} Pt33 1.0 33 1
78 {} {0.0811794826843 0.581411944417 0.15694801413} Pt34 1.0 34 1
78 {} {0.0821318521859 0.332286987992 0.15839918084} Pt35 1.0 35 1
78 {} {0.830994472571 0.58118131013 0.156821198435} Pt36 1.0 36 1
78 {} {0.581000224019 0.0816160437663 0.156629424131} Pt37 1.0 37 1
78 {} {0.581373803347 0.831290276963 0.156629084679} Pt38 1.0 38 1
78 {} {0.331133205821 0.0809992445446 0.156940497614} Pt39 1.0 39 1
78 {} {0.831126707039 0.831930805109 0.156260635077} Pt40 1.0 40 1
78 {} {0.581635914137 0.580741388953 0.156565232994} Pt41 1.0 41 1
78 {} {0.581863102356 0.330603357953 0.15603455362} Pt42 1.0 42 1
78 {} {0.33126097991 0.582212819904 0.155867631217} Pt43 1.0 43 1
78 {} {0.83218856964 0.330860490143 0.156607450003} Pt44 1.0 44 1
78 {} {0.330734182027 0.831925094489 0.156360340333} Pt45 1.0 45 1
78 {} {0.081135464149 0.0821046053082 0.156682853866} Pt46 1.0 46 1
78 {} {0.0802778489586 0.832797691168 0.15582300505} Pt47 1.0 47 1
78 {} {0.831299125216 0.0817182581489 0.156643585844} Pt48 1.0 48 1
78 {} {0.414614749189 0.414512433107 0.233405113069} Pt49 1.0 49 1
78 {} {0.415329503212 0.162643171366 0.235845912425} Pt50 1.0 50 1
78 {} {0.16142303798 0.415701892986 0.238090122285} Pt51 1.0 51 1
78 {} {0.665085572003 0.163815823951 0.236006329121} Pt52 1.0 52 1
78 {} {0.16376997699 0.667848318074 0.234337140429} Pt53 1.0 53 1
78 {} {0.914270480909 0.915192620613 0.235707560378} Pt54 1.0 54 1
78 {} {0.911961295955 0.666898153569 0.235377060701} Pt55 1.0 55 1
78 {} {0.664463601007 0.914542670746 0.235840183528} Pt56 1.0 56 1
78 {} {0.16473700861 0.162977343601 0.236457261973} Pt57 1.0 57 1
78 {} {0.91247829736 0.414758331487 0.236347258135} Pt58 1.0 58 1
78 {} {0.914627475742 0.164303225056 0.236047151493} Pt59 1.0 59 1
78 {} {0.665478991022 0.41431365717 0.235572888387} Pt60 1.0 60 1
78 {} {0.414798891457 0.914148601313 0.23596364007} Pt61 1.0 61 1
78 {} {0.415209573899 0.665548160858 0.235548508752} Pt62 1.0 62 1
78 {} {0.164690076486 0.914845725648 0.235612104352} Pt63 1.0 63 1
78 {} {0.664208995732 0.664680937958 0.236009014471} Pt64 1.0 64 1
1 {} {0.514176118519 0.365209576488 0.31816693207} H1 1.0 65 1
1 {} {0.422076314772 0.525782434253 0.314173962203} H2 1.0 66 1
1 {} {0.251133454873 0.453824892295 0.320953309337} H3 1.0 67 1
1 {} {0.0912698501212 0.560254915137 0.318563786944} H4 1.0 68 1
8 {} {0.419308432669 0.441929754495 0.323743362568} O1 1.0 69 1
8 {} {0.159129238199 0.460310985298 0.317954597413} O2 1.0 70 1
8 {} {0.563373624873 0.448148042554 0.404458708153} O3 1.0 71 1
8 {} {0.304775358776 0.577939074085 0.41522743923} O4 1.0 72 1
16 {} {0.435440559291 0.447411102981 0.413225734948} 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} {11.086899697 11.086899697 29.0524106061 90 90 60.0000006061} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899697 0 0} {5.54344974693 9.60153684545 0} {0 0 29.0524106061}} {{0.0901965407219 0 0} {-0.0520749957936 0.104149993495 0} {0 0 0.034420551656}}
@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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