#MD System 2.0

@Title neb1_max2_image03

@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 {} {0.660852170362 0.662997904582 0.000657702418563} Pt1 1.0 1 1
78 {} {0.41107162517 0.913014562985 0.000568261273981} Pt2 1.0 2 1
78 {} {0.410977568163 0.663081241481 0.000597095169353} Pt3 1.0 3 1
78 {} {0.160806834473 0.913067743306 0.000871667440478} Pt4 1.0 4 1
78 {} {0.910862193065 0.412893500394 0.000693653261539} Pt5 1.0 5 1
78 {} {0.911150283418 0.162702274845 0.00105218378443} Pt6 1.0 6 1
78 {} {0.661054316855 0.412867202314 0.00071924333582} Pt7 1.0 7 1
78 {} {0.160971871335 0.163053070694 0.000740106580144} Pt8 1.0 8 1
78 {} {0.910910550149 0.912995542576 0.00105996189006} Pt9 1.0 9 1
78 {} {0.91062606239 0.663161683319 0.000558304806846} Pt10 1.0 10 1
78 {} {0.660827516036 0.912952761169 0.000799079576392} Pt11 1.0 11 1
78 {} {0.160864497937 0.663045322523 0.000524558571999} Pt12 1.0 12 1
78 {} {0.661040039022 0.16273489787 0.000900843405769} Pt13 1.0 13 1
78 {} {0.411128218161 0.412809996819 0.000660824863281} Pt14 1.0 14 1
78 {} {0.411082939334 0.162788661327 0.000862105160223} Pt15 1.0 15 1
78 {} {0.160973509659 0.412863520257 0.000509484598526} Pt16 1.0 16 1
78 {} {0.744450154112 0.745807382187 0.0797496090665} Pt17 1.0 17 1
78 {} {0.744762488895 0.495495521286 0.079682070447} Pt18 1.0 18 1
78 {} {0.494512692026 0.746111919352 0.0796074799868} Pt19 1.0 19 1
78 {} {-0.00549576756903 0.495781676127 0.0794238194471} Pt20 1.0 20 1
78 {} {0.494607848166 -0.00422456992912 0.0799590728894} Pt21 1.0 21 1
78 {} {0.244751872396 0.246006822125 0.0797809996853} Pt22 1.0 22 1
78 {} {0.244564795065 -0.00372281883728 0.0796267179774} Pt23 1.0 23 1
78 {} {-0.00507562158358 0.245682530384 0.0799428268219} Pt24 1.0 24 1
78 {} {0.494572390006 0.495783405877 0.0795114509393} Pt25 1.0 25 1
78 {} {0.244373424877 0.745828403167 0.0796071610687} Pt26 1.0 26 1
78 {} {0.244496874926 0.495697730352 0.0793602328593} Pt27 1.0 27 1
78 {} {-0.00540343741052 0.745616686037 0.0797238623003} Pt28 1.0 28 1
78 {} {0.744851818779 0.245423248443 0.0798955357859} Pt29 1.0 29 1
78 {} {0.744476002644 -0.00426470759793 0.0800599773563} Pt30 1.0 30 1
78 {} {0.494629517621 0.245728021211 0.0798717536669} Pt31 1.0 31 1
78 {} {-0.0050912558732 -0.00481916880939 0.0803309301456} Pt32 1.0 32 1
78 {} {0.328373304964 0.32832193575 0.157316660942} Pt33 1.0 33 1
78 {} {0.0778243709454 0.578390807755 0.15673553158} Pt34 1.0 34 1
78 {} {0.077951496326 0.328373118142 0.157440873336} Pt35 1.0 35 1
78 {} {0.827944839405 0.578154896461 0.157201234251} Pt36 1.0 36 1
78 {} {0.578136788713 0.0788036115233 0.157840687743} Pt37 1.0 37 1
78 {} {0.577983802344 0.828787174225 0.157604492162} Pt38 1.0 38 1
78 {} {0.327868991354 0.078989499592 0.157669230877} Pt39 1.0 39 1
78 {} {0.827729430995 0.829221546697 0.157514071951} Pt40 1.0 40 1
78 {} {0.578729721445 0.57832482981 0.157016272657} Pt41 1.0 41 1
78 {} {0.578922475689 0.328276346597 0.157270439267} Pt42 1.0 42 1
78 {} {0.328144090291 0.578485032146 0.15671730725} Pt43 1.0 43 1
78 {} {0.82874013494 0.327780179842 0.157544198056} Pt44 1.0 44 1
78 {} {0.327202596325 0.830444292608 0.156871387284} Pt45 1.0 45 1
78 {} {0.0779581863863 0.0786361961035 0.157805579614} Pt46 1.0 46 1
78 {} {0.0783660920871 0.828116381339 0.157923452515} Pt47 1.0 47 1
78 {} {0.828304243448 0.0784126617261 0.157969273139} Pt48 1.0 48 1
78 {} {0.412234504731 0.410156111575 0.235211598989} Pt49 1.0 49 1
78 {} {0.411715597254 0.160881360603 0.236921281827} Pt50 1.0 50 1
78 {} {0.160571210426 0.410330580638 0.235399526968} Pt51 1.0 51 1
78 {} {0.661776220582 0.161292121193 0.237032599243} Pt52 1.0 52 1
78 {} {0.161272725562 0.661380434368 0.235543081086} Pt53 1.0 53 1
78 {} {0.910969951464 0.911730707823 0.237177374001} Pt54 1.0 54 1
78 {} {0.909374546545 0.662328979104 0.235483529586} Pt55 1.0 55 1
78 {} {0.661057585458 0.911952282317 0.236974542311} Pt56 1.0 56 1
78 {} {0.161273273156 0.160964207066 0.236905417449} Pt57 1.0 57 1
78 {} {0.91079298943 0.411417888018 0.236649021768} Pt58 1.0 58 1
78 {} {0.911376826977 0.161328796909 0.237134848316} Pt59 1.0 59 1
78 {} {0.662857025925 0.410950745764 0.236059956215} Pt60 1.0 60 1
78 {} {0.411318210228 0.912039393041 0.236736157996} Pt61 1.0 61 1
78 {} {0.411499620231 0.6644340939 0.234238460328} Pt62 1.0 62 1
78 {} {0.161524522185 0.911981966484 0.236898825779} Pt63 1.0 63 1
78 {} {0.661342783015 0.661736303823 0.236599907674} Pt64 1.0 64 1
1 {} {0.530677796893 0.421954107279 0.326774079568} H1 1.0 65 1
1 {} {0.457183282148 0.567865324597 0.300146005632} H2 1.0 66 1
1 {} {0.246638323402 0.508476428757 0.329889719669} H3 1.0 67 1
1 {} {0.10235003958 0.643901189095 0.329450968852} H4 1.0 68 1
8 {} {0.44267522942 0.508640920411 0.319618063738} O1 1.0 69 1
8 {} {0.151085703036 0.5483394348 0.317606220975} O2 1.0 70 1
8 {} {0.596594882381 0.333727846352 0.380562859054} O3 1.0 71 1
8 {} {0.352018625327 0.456596687832 0.396952468808} O4 1.0 72 1
16 {} {0.476618096781 0.465431044751 0.397465614545} 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} {11.086899 11.086899 29.052412 90 90 60.000002} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899 0 0} {5.54344916484 9.6015363767 0} {0 0 29.052412}} {{0.0901965463923 0 0} {-0.0520749961416 0.10414999858 0} {0 0 0.0344205500046}}
@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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