#MD System 2.0

@Title neb0_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 {} {0.663456218852 0.664821947241 -8.74197967446e-05} Pt1 1.0 1 1
78 {} {0.41372593203 0.914563526199 -0.000224628968276} Pt2 1.0 2 1
78 {} {0.413713301243 0.664896669629 -0.000129227881316} Pt3 1.0 3 1
78 {} {0.163530309287 0.914918405656 -0.000389838509157} Pt4 1.0 4 1
78 {} {0.913720595303 0.414647993968 0.000287861501315} Pt5 1.0 5 1
78 {} {0.913594123121 0.164897856554 -0.000109410196186} Pt6 1.0 6 1
78 {} {0.663820749664 0.414593671874 -0.000241225662414} Pt7 1.0 7 1
78 {} {0.163647782324 0.164948189202 0.000380339169949} Pt8 1.0 8 1
78 {} {0.913335823645 0.914937551167 -0.000389696147184} Pt9 1.0 9 1
78 {} {0.913432471699 0.664696025743 -3.65933555897e-06} Pt10 1.0 10 1
78 {} {0.663611979995 0.914654107121 -0.000261834885251} Pt11 1.0 11 1
78 {} {0.163453331892 0.664846782494 -0.000189498021421} Pt12 1.0 12 1
78 {} {0.663853965126 0.164484984095 -0.000164519559441} Pt13 1.0 13 1
78 {} {0.413705986663 0.414505677966 -0.000212419090494} Pt14 1.0 14 1
78 {} {0.413593108095 0.164535855322 0.000208647161812} Pt15 1.0 15 1
78 {} {0.163512932642 0.414527771347 0.000287815379969} Pt16 1.0 16 1
78 {} {0.747221591062 0.747631774569 0.0789625412781} Pt17 1.0 17 1
78 {} {0.74741364741 0.497855550605 0.0790262860844} Pt18 1.0 18 1
78 {} {0.497351576111 0.747759136902 0.0791017988937} Pt19 1.0 19 1
78 {} {-0.0023137189729 0.497601173867 0.0796322626415} Pt20 1.0 20 1
78 {} {0.497152059932 -0.00229212674636 0.0790176026916} Pt21 1.0 21 1
78 {} {0.2471775738 0.248402803408 0.0799360349833} Pt22 1.0 22 1
78 {} {0.247415293307 -0.00189046709157 0.0788951024022} Pt23 1.0 23 1
78 {} {-0.00184691962511 0.248595489151 0.0796430980965} Pt24 1.0 24 1
78 {} {0.497377989615 0.49764375901 0.0786322462851} Pt25 1.0 25 1
78 {} {0.247141815235 0.748100583468 0.0786107565694} Pt26 1.0 26 1
78 {} {0.24718851197 0.497738894883 0.0789713341012} Pt27 1.0 27 1
78 {} {-0.00283018616774 0.747603049272 0.0786759450673} Pt28 1.0 28 1
78 {} {0.747495530789 0.247959884485 0.0789647584627} Pt29 1.0 29 1
78 {} {0.74696651415 -0.00189303785591 0.0789108397513} Pt30 1.0 30 1
78 {} {0.496552676925 0.248038849979 0.0789835710173} Pt31 1.0 31 1
78 {} {-0.00292958269113 -0.00135384398656 0.078661809852} Pt32 1.0 32 1
78 {} {0.329521249504 0.331616602226 0.157396953428} Pt33 1.0 33 1
78 {} {0.0806286764905 0.581271394504 0.157090205438} Pt34 1.0 34 1
78 {} {0.0817138582732 0.332034709931 0.158758388518} Pt35 1.0 35 1
78 {} {0.830500601697 0.580830150096 0.157046245035} Pt36 1.0 36 1
78 {} {0.580423356865 0.0813362548409 0.156876136901} Pt37 1.0 37 1
78 {} {0.580887391427 0.830976878135 0.15684295029} Pt38 1.0 38 1
78 {} {0.330621197072 0.0806983276015 0.157204729014} Pt39 1.0 39 1
78 {} {0.830579707034 0.831726934227 0.156437811096} Pt40 1.0 40 1
78 {} {0.581212428148 0.580358710233 0.156767891539} Pt41 1.0 41 1
78 {} {0.581399098703 0.330250721527 0.156205006281} Pt42 1.0 42 1
78 {} {0.330805437799 0.582001934 0.155969880634} Pt43 1.0 43 1
78 {} {0.831831101846 0.330506710835 0.15684625923} Pt44 1.0 44 1
78 {} {0.330181691604 0.831720853987 0.156531788216} Pt45 1.0 45 1
78 {} {0.0807113250521 0.0819033534206 0.15693794294} Pt46 1.0 46 1
78 {} {0.0797092441815 0.832714873115 0.155936866843} Pt47 1.0 47 1
78 {} {0.830825445433 0.0814936967364 0.156826374247} Pt48 1.0 48 1
78 {} {0.413685472613 0.414322290961 0.233416013982} Pt49 1.0 49 1
78 {} {0.414534349376 0.162515600599 0.236101102741} Pt50 1.0 50 1
78 {} {0.160213984549 0.415954401949 0.238308623439} Pt51 1.0 51 1
78 {} {0.66458159647 0.163470028209 0.236174260659} Pt52 1.0 52 1
78 {} {0.163051437929 0.667906478176 0.234306480625} Pt53 1.0 53 1
78 {} {0.913686631565 0.915064695287 0.235864475535} Pt54 1.0 54 1
78 {} {0.911274411865 0.666816344202 0.235486951491} Pt55 1.0 55 1
78 {} {0.663836634934 0.914345834438 0.236025468022} Pt56 1.0 56 1
78 {} {0.164179544406 0.162935029814 0.236801736933} Pt57 1.0 57 1
78 {} {0.911973188176 0.414535374037 0.236646243821} Pt58 1.0 58 1
78 {} {0.914132710876 0.164052390107 0.236255028358} Pt59 1.0 59 1
78 {} {0.665104215787 0.414053896057 0.235690345107} Pt60 1.0 60 1
78 {} {0.414212179453 0.913996471479 0.236166637922} Pt61 1.0 61 1
78 {} {0.414749888383 0.665515623539 0.235629311029} Pt62 1.0 62 1
78 {} {0.164162054389 0.914723784647 0.235771767535} Pt63 1.0 63 1
78 {} {0.663689086569 0.664436408036 0.236205638659} Pt64 1.0 64 1
1 {} {0.521408465595 0.367730744468 0.315978334917} H1 1.0 65 1
1 {} {0.426918377162 0.528258530348 0.313470032744} H2 1.0 66 1
1 {} {0.250789162448 0.458295386117 0.320443960307} H3 1.0 67 1
1 {} {0.0925561982051 0.569619806405 0.318200003274} H4 1.0 68 1
8 {} {0.423809402465 0.443357181499 0.320432290158} O1 1.0 69 1
8 {} {0.157082044674 0.468361789231 0.318872738043} O2 1.0 70 1
8 {} {0.568904938888 0.444831031572 0.404395249102} O3 1.0 71 1
8 {} {0.310342408067 0.573023842002 0.412099274089} O4 1.0 72 1
16 {} {0.441490970564 0.4437758056 0.413976680011} 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} {11.0868996364 11.0868996364 29.0524107273 90 90 60.0000007273} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868996364 0 0} {5.54344969631 9.60153680466 0} {0 0 29.0524107273}} {{0.0901965412149 0 0} {-0.0520749958239 0.104149993938 0} {0 0 0.0344205515125}}
@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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