#MD System 2.0

@Title neb2_max2_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 {} {0.660840725386 0.662974173011 0.000659092635433} Pt1 1.0 1 1
78 {} {0.411043656508 0.913043781779 0.000572817896072} Pt2 1.0 2 1
78 {} {0.410981767083 0.663077962196 0.000624857890484} Pt3 1.0 3 1
78 {} {0.160824962694 0.913065816474 0.000902133997208} Pt4 1.0 4 1
78 {} {0.910832282001 0.412891419496 0.000700744194844} Pt5 1.0 5 1
78 {} {0.911132102876 0.162724185373 0.00105280553409} Pt6 1.0 6 1
78 {} {0.661045392725 0.412881424167 0.000735338671936} Pt7 1.0 7 1
78 {} {0.160981600488 0.163011351777 0.000667625742074} Pt8 1.0 8 1
78 {} {0.91091510584 0.913009074353 0.00109865524545} Pt9 1.0 9 1
78 {} {0.910641938471 0.663149525884 0.000571806452014} Pt10 1.0 10 1
78 {} {0.660808946438 0.912981857568 0.000821478963663} Pt11 1.0 11 1
78 {} {0.160884935775 0.663045102165 0.000542335415688} Pt12 1.0 12 1
78 {} {0.661023297445 0.162762636313 0.000905585753317} Pt13 1.0 13 1
78 {} {0.411131822174 0.412831661409 0.000678033804027} Pt14 1.0 14 1
78 {} {0.411074475803 0.162780579487 0.000827250165376} Pt15 1.0 15 1
78 {} {0.160964027104 0.412870435059 0.000496791392765} Pt16 1.0 16 1
78 {} {0.744432321954 0.745778892512 0.0797335128465} Pt17 1.0 17 1
78 {} {0.744666083654 0.495476725488 0.0797337620805} Pt18 1.0 18 1
78 {} {0.494414789247 0.746122720248 0.0796186784236} Pt19 1.0 19 1
78 {} {-0.00548710616019 0.495746634243 0.0794052806308} Pt20 1.0 20 1
78 {} {0.494548839876 -0.00423809506766 0.0799506316093} Pt21 1.0 21 1
78 {} {0.244659194659 0.245871829849 0.0797017905217} Pt22 1.0 22 1
78 {} {0.244568768838 -0.0038340671109 0.0796604074601} Pt23 1.0 23 1
78 {} {-0.00501572626462 0.245520113209 0.0798966227019} Pt24 1.0 24 1
78 {} {0.494491526891 0.495822561149 0.0795810056563} Pt25 1.0 25 1
78 {} {0.244368123726 0.745791773035 0.0796740697616} Pt26 1.0 26 1
78 {} {0.244491326892 0.495696198412 0.0793834016084} Pt27 1.0 27 1
78 {} {-0.00534568348223 0.745576965425 0.0797664519868} Pt28 1.0 28 1
78 {} {0.744915139243 0.245359886824 0.0799072314498} Pt29 1.0 29 1
78 {} {0.74448016868 -0.00430440300969 0.0800711640796} Pt30 1.0 30 1
78 {} {0.494575510133 0.245660669961 0.0798396698217} Pt31 1.0 31 1
78 {} {-0.00502293524435 -0.00495895254119 0.080366861389} Pt32 1.0 32 1
78 {} {0.328375619667 0.328236561081 0.157236072979} Pt33 1.0 33 1
78 {} {0.0778671944953 0.578300212385 0.156773879634} Pt34 1.0 34 1
78 {} {0.0777882830527 0.328262658843 0.157325711396} Pt35 1.0 35 1
78 {} {0.827890432724 0.578072897434 0.157172532121} Pt36 1.0 36 1
78 {} {0.578139700999 0.0787515631013 0.15780010955} Pt37 1.0 37 1
78 {} {0.578024471193 0.828630665874 0.157591653742} Pt38 1.0 38 1
78 {} {0.327853835454 0.0788557267355 0.157628938063} Pt39 1.0 39 1
78 {} {0.827730663142 0.829128713709 0.157522305261} Pt40 1.0 40 1
78 {} {0.57845456669 0.578301698666 0.157184975501} Pt41 1.0 41 1
78 {} {0.579008054023 0.328219173675 0.157314915393} Pt42 1.0 42 1
78 {} {0.328046739119 0.578505698981 0.156936828211} Pt43 1.0 43 1
78 {} {0.828448656247 0.327843311735 0.157616810042} Pt44 1.0 44 1
78 {} {0.327514608872 0.829720380318 0.157099281317} Pt45 1.0 45 1
78 {} {0.0779296550249 0.0784623947793 0.157789695152} Pt46 1.0 46 1
78 {} {0.0785055532512 0.827704470633 0.158116449688} Pt47 1.0 47 1
78 {} {0.828354745379 0.0782986523232 0.157961070962} Pt48 1.0 48 1
78 {} {0.412813081846 0.409793358968 0.235512123471} Pt49 1.0 49 1
78 {} {0.411758480766 0.160763474652 0.236846960604} Pt50 1.0 50 1
78 {} {0.160734965658 0.409687178665 0.23525867557} Pt51 1.0 51 1
78 {} {0.661740156104 0.161194581789 0.237081573322} Pt52 1.0 52 1
78 {} {0.161518954364 0.660552893231 0.2360694251} Pt53 1.0 53 1
78 {} {0.91090340222 0.911644787653 0.237163432335} Pt54 1.0 54 1
78 {} {0.909298512786 0.662097361438 0.235444175064} Pt55 1.0 55 1
78 {} {0.660983348811 0.911836153447 0.236927933865} Pt56 1.0 56 1
78 {} {0.161280622673 0.160722445196 0.236839963561} Pt57 1.0 57 1
78 {} {0.910693873542 0.411235086966 0.236604769606} Pt58 1.0 58 1
78 {} {0.911263776457 0.161300512468 0.237092181685} Pt59 1.0 59 1
78 {} {0.661891683535 0.411179868151 0.236888219756} Pt60 1.0 60 1
78 {} {0.411361062243 0.911711496665 0.236701544203} Pt61 1.0 61 1
78 {} {0.411992943399 0.662910834211 0.2351094672} Pt62 1.0 62 1
78 {} {0.161666603402 0.911656038765 0.236885318175} Pt63 1.0 63 1
78 {} {0.661280793007 0.661577493777 0.236625157958} Pt64 1.0 64 1
1 {} {0.573604914708 0.366638590026 0.332906417402} H1 1.0 65 1
1 {} {0.469607740643 0.556496257893 0.304225841283} H2 1.0 66 1
1 {} {0.244638086539 0.509240022957 0.330954973269} H3 1.0 67 1
1 {} {0.101076682555 0.645465800259 0.330363672823} H4 1.0 68 1
8 {} {0.409832288968 0.549920227404 0.332301141347} O1 1.0 69 1
8 {} {0.150825670623 0.552424678522 0.316920606045} O2 1.0 70 1
8 {} {0.59537458342 0.342596710582 0.36523478546} O3 1.0 71 1
8 {} {0.348058678751 0.45825797707 0.395948014993} O4 1.0 72 1
16 {} {0.463163056025 0.481930389004 0.386655902707} 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} {11.0868988485 11.0868988485 29.0524123031 90 90 60.0000023031} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868988485 0 0} {5.5434490383 9.60153627482 0} {0 0 29.0524123031}} {{0.0901965476248 0 0} {-0.052074996217 0.104149999685 0} {0 0 0.0344205496455}}
@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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