#MD System 2.0

@Title neb3_max2_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 {} {0.660872556254 0.662959418439 0.000623534282072} Pt1 1.0 1 1
78 {} {0.411078755507 0.913017170675 0.000549806329737} Pt2 1.0 2 1
78 {} {0.41099696978 0.663079159817 0.000579765065394} Pt3 1.0 3 1
78 {} {0.160841407187 0.913043412502 0.000869274343905} Pt4 1.0 4 1
78 {} {0.910862534489 0.412889975625 0.000673127780255} Pt5 1.0 5 1
78 {} {0.911149920738 0.162717028604 0.00104176689899} Pt6 1.0 6 1
78 {} {0.661068287263 0.412868746112 0.000694831915541} Pt7 1.0 7 1
78 {} {0.161001616149 0.163032537322 0.000669960522145} Pt8 1.0 8 1
78 {} {0.910943199403 0.912991208652 0.00106633065651} Pt9 1.0 9 1
78 {} {0.910672738425 0.663136569447 0.000549768558345} Pt10 1.0 10 1
78 {} {0.660849349702 0.912958318444 0.000802155374054} Pt11 1.0 11 1
78 {} {0.160900293745 0.66305062131 0.000505193198732} Pt12 1.0 12 1
78 {} {0.661054686009 0.162744145789 0.00088164035742} Pt13 1.0 13 1
78 {} {0.411152821733 0.412816283632 0.000624540219505} Pt14 1.0 14 1
78 {} {0.411087208542 0.162767936322 0.000804824925444} Pt15 1.0 15 1
78 {} {0.160982177374 0.412857634688 0.000460274986293} Pt16 1.0 16 1
78 {} {0.744459990071 0.745794879119 0.0797119800711} Pt17 1.0 17 1
78 {} {0.744713864632 0.495487593323 0.0796713322156} Pt18 1.0 18 1
78 {} {0.494473513679 0.746128841537 0.0795625880186} Pt19 1.0 19 1
78 {} {-0.00547226840028 0.495762023232 0.0793815232007} Pt20 1.0 20 1
78 {} {0.49456997979 -0.00420470384639 0.0799254968689} Pt21 1.0 21 1
78 {} {0.244695248498 0.245911251454 0.0796993825578} Pt22 1.0 22 1
78 {} {0.244521491278 -0.00372348572092 0.0795999049536} Pt23 1.0 23 1
78 {} {-0.0050420138271 0.245566409731 0.0798730759822} Pt24 1.0 24 1
78 {} {0.494514561083 0.495783499102 0.0794999560467} Pt25 1.0 25 1
78 {} {0.244371248427 0.745785084963 0.079609589037} Pt26 1.0 26 1
78 {} {0.244456340501 0.495683681358 0.0793059572045} Pt27 1.0 27 1
78 {} {-0.00536320468388 0.745597861458 0.0797299870033} Pt28 1.0 28 1
78 {} {0.744870682131 0.245399063839 0.0798750072432} Pt29 1.0 29 1
78 {} {0.744488701904 -0.00428489488597 0.0800451222282} Pt30 1.0 30 1
78 {} {0.494600047402 0.245665507947 0.0797953496327} Pt31 1.0 31 1
78 {} {-0.005062689724 -0.00489328858137 0.0803276955424} Pt32 1.0 32 1
78 {} {0.328320915059 0.328207978287 0.157172369185} Pt33 1.0 33 1
78 {} {0.0778116384878 0.578328392807 0.15673374343} Pt34 1.0 34 1
78 {} {0.0777982289721 0.328287568651 0.15730998877} Pt35 1.0 35 1
78 {} {0.827899890026 0.578125207286 0.15714976335} Pt36 1.0 36 1
78 {} {0.578150866498 0.078752066752 0.157778888729} Pt37 1.0 37 1
78 {} {0.578034016909 0.828671486212 0.157556554393} Pt38 1.0 38 1
78 {} {0.327855641478 0.0789126227094 0.157597071455} Pt39 1.0 39 1
78 {} {0.827730516618 0.829170263152 0.157498098718} Pt40 1.0 40 1
78 {} {0.578555168997 0.578328519446 0.157046662203} Pt41 1.0 41 1
78 {} {0.579010654884 0.328215126193 0.157220152431} Pt42 1.0 42 1
78 {} {0.327969927219 0.578570472712 0.156782372835} Pt43 1.0 43 1
78 {} {0.828560858993 0.327825482273 0.157544394863} Pt44 1.0 44 1
78 {} {0.327389558496 0.830021305548 0.156953599883} Pt45 1.0 45 1
78 {} {0.0779099241947 0.0785462321994 0.157755766872} Pt46 1.0 46 1
78 {} {0.0784325759823 0.827871032268 0.158020089294} Pt47 1.0 47 1
78 {} {0.828332808766 0.0783488487314 0.157931978412} Pt48 1.0 48 1
78 {} {0.412497462528 0.409859317527 0.235212209728} Pt49 1.0 49 1
78 {} {0.411759394248 0.160718168074 0.236830364141} Pt50 1.0 50 1
78 {} {0.160634740434 0.409863837237 0.23526929872} Pt51 1.0 51 1
78 {} {0.661766839833 0.161217387321 0.237013739598} Pt52 1.0 52 1
78 {} {0.161356494059 0.660820233364 0.23589173544} Pt53 1.0 53 1
78 {} {0.910888001722 0.911690944482 0.237131246156} Pt54 1.0 54 1
78 {} {0.909291020848 0.66215560031 0.235442522463} Pt55 1.0 55 1
78 {} {0.661008640137 0.911854938831 0.236910225898} Pt56 1.0 56 1
78 {} {0.161268957596 0.160800957632 0.236815799871} Pt57 1.0 57 1
78 {} {0.910775417553 0.411297341089 0.236579449478} Pt58 1.0 58 1
78 {} {0.911302337254 0.161337499709 0.237053354722} Pt59 1.0 59 1
78 {} {0.662139828897 0.411142269064 0.236574067669} Pt60 1.0 60 1
78 {} {0.411317709261 0.911940139216 0.236660400165} Pt61 1.0 61 1
78 {} {0.412049494619 0.663037511586 0.235034080087} Pt62 1.0 62 1
78 {} {0.161549089934 0.911833365863 0.236838040505} Pt63 1.0 63 1
78 {} {0.661354902265 0.661650818335 0.236590735572} Pt64 1.0 64 1
1 {} {0.548338991953 0.392090087072 0.333710165624} H1 1.0 65 1
1 {} {0.463857736119 0.567843237329 0.303604787678} H2 1.0 66 1
1 {} {0.245063115079 0.509905123734 0.33057826318} H3 1.0 67 1
1 {} {0.100332316754 0.645278256592 0.330451006029} H4 1.0 68 1
8 {} {0.43519517629 0.518994817481 0.326121809616} O1 1.0 69 1
8 {} {0.151055486117 0.551822982779 0.317528921351} O2 1.0 70 1
8 {} {0.595728983912 0.342354787851 0.368619300569} O3 1.0 71 1
8 {} {0.348107089623 0.457105460997 0.398320970192} O4 1.0 72 1
16 {} {0.468451684499 0.475132271685 0.389936675395} 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} {11.0868989192 11.0868989192 29.0524121617 90 90 60.0000021617} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868989192 0 0} {5.54344909735 9.60153632236 0} {0 0 29.0524121617}} {{0.0901965470496 0 0} {-0.0520749961818 0.10414999917 0} {0 0 0.034420549813}}
@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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