#MD System 2.0

@Title neb2_max2_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 {} {0.660857144062 0.662982265231 0.000642269112605} Pt1 1.0 1 1
78 {} {0.411071976723 0.913016133632 0.000561005462827} Pt2 1.0 2 1
78 {} {0.410986781744 0.663081177809 0.000593363125113} Pt3 1.0 3 1
78 {} {0.160819375724 0.913055992304 0.000870249315193} Pt4 1.0 4 1
78 {} {0.910862485262 0.412891437785 0.000682369369698} Pt5 1.0 5 1
78 {} {0.911149922063 0.162707529421 0.00105080733636} Pt6 1.0 6 1
78 {} {0.661062942116 0.412866209905 0.000708624643518} Pt7 1.0 7 1
78 {} {0.16098397139 0.163041973926 0.000708769357584} Pt8 1.0 8 1
78 {} {0.910922770778 0.912995733793 0.00106222572959} Pt9 1.0 9 1
78 {} {0.910645178797 0.66314930146 0.00055547857367} Pt10 1.0 10 1
78 {} {0.660838577101 0.912954467765 0.000802534124773} Pt11 1.0 11 1
78 {} {0.160878837969 0.663051560996 0.00051661264172} Pt12 1.0 12 1
78 {} {0.661045758951 0.162737073901 0.000893756370177} Pt13 1.0 13 1
78 {} {0.41113956901 0.412811949474 0.000643071621378} Pt14 1.0 14 1
78 {} {0.411084257604 0.162780795072 0.000839432541501} Pt15 1.0 15 1
78 {} {0.16097233079 0.412863470148 0.000489850714463} Pt16 1.0 16 1
78 {} {0.744456297566 0.74580087787 0.0797337355463} Pt17 1.0 17 1
78 {} {0.744746090058 0.495490899533 0.0796741518742} Pt18 1.0 18 1
78 {} {0.494502604067 0.746112260971 0.0795807063228} Pt19 1.0 19 1
78 {} {-0.00547826223942 0.495766167547 0.0794030449199} Pt20 1.0 20 1
78 {} {0.494593043653 -0.00421006564151 0.0799424817819} Pt21 1.0 21 1
78 {} {0.244729002138 0.245973704307 0.0797524988781} Pt22 1.0 22 1
78 {} {0.244534747698 -0.00371384676477 0.0796133496103} Pt23 1.0 23 1
78 {} {-0.00505062294631 0.245622236792 0.079910476833} Pt24 1.0 24 1
78 {} {0.494543517894 0.495783821338 0.0795000517307} Pt25 1.0 25 1
78 {} {0.244370659094 0.745801564351 0.0795985581291} Pt26 1.0 26 1
78 {} {0.24448402135 0.495684506793 0.0793360967463} Pt27 1.0 27 1
78 {} {-0.00538925308063 0.745607758404 0.0797246787803} Pt28 1.0 28 1
78 {} {0.744865531413 0.245404578774 0.0798834438029} Pt29 1.0 29 1
78 {} {0.744479908554 -0.00427715743757 0.0800545890854} Pt30 1.0 30 1
78 {} {0.49460729537 0.245696793914 0.0798363819716} Pt31 1.0 31 1
78 {} {-0.00508759392629 -0.00484396832141 0.0803289348691} Pt32 1.0 32 1
78 {} {0.328359971646 0.328256333109 0.157250749067} Pt33 1.0 33 1
78 {} {0.0778069738062 0.578358219888 0.156732197808} Pt34 1.0 34 1
78 {} {0.0778809166313 0.328325846266 0.157374210451} Pt35 1.0 35 1
78 {} {0.827933255672 0.578136190232 0.157174618759} Pt36 1.0 36 1
78 {} {0.578139027924 0.078756041156 0.157809205435} Pt37 1.0 37 1
78 {} {0.578012253566 0.828735397646 0.157583224501} Pt38 1.0 38 1
78 {} {0.32786154357 0.0789767831609 0.157637472536} Pt39 1.0 39 1
78 {} {0.827731186278 0.82920366029 0.157507358882} Pt40 1.0 40 1
78 {} {0.578639420304 0.578364323929 0.156994004658} Pt41 1.0 41 1
78 {} {0.578975331183 0.328208991667 0.157214990427} Pt42 1.0 42 1
78 {} {0.328040246003 0.578571374916 0.156725947832} Pt43 1.0 43 1
78 {} {0.828752221988 0.327740433685 0.157507037035} Pt44 1.0 44 1
78 {} {0.32725824932 0.830290913441 0.156885483432} Pt45 1.0 45 1
78 {} {0.0779192026466 0.0786122132132 0.157787720059} Pt46 1.0 46 1
78 {} {0.0783872971874 0.828014828441 0.15796400912} Pt47 1.0 47 1
78 {} {0.828331374274 0.0783772890294 0.157948615733} Pt48 1.0 48 1
78 {} {0.412344945972 0.409993827806 0.235143074479} Pt49 1.0 49 1
78 {} {0.411743218671 0.160755196626 0.236886068837} Pt50 1.0 50 1
78 {} {0.160546004265 0.410080895535 0.235335121455} Pt51 1.0 51 1
78 {} {0.661788223866 0.161232711366 0.237011736488} Pt52 1.0 52 1
78 {} {0.16126224648 0.661176248196 0.235696573773} Pt53 1.0 53 1
78 {} {0.91092272174 0.911723088141 0.237156349948} Pt54 1.0 54 1
78 {} {0.909328780646 0.66224474301 0.235467821815} Pt55 1.0 55 1
78 {} {0.661027148969 0.911901155498 0.236945482828} Pt56 1.0 56 1
78 {} {0.161274181447 0.160883553163 0.236866929438} Pt57 1.0 57 1
78 {} {0.910832349466 0.41135718366 0.236620274681} Pt58 1.0 58 1
78 {} {0.91138710514 0.161295029507 0.237099707662} Pt59 1.0 59 1
78 {} {0.662602352948 0.411057221149 0.236236165405} Pt60 1.0 60 1
78 {} {0.41132041039 0.912024368725 0.236704930323} Pt61 1.0 61 1
78 {} {0.41170264155 0.664097944424 0.234390302022} Pt62 1.0 62 1
78 {} {0.161519877061 0.911944427358 0.236875371793} Pt63 1.0 63 1
78 {} {0.661349634349 0.661712811 0.236598277697} Pt64 1.0 64 1
1 {} {0.536784820547 0.411152197861 0.326608376024} H1 1.0 65 1
1 {} {0.461414536343 0.566931529837 0.301135218541} H2 1.0 66 1
1 {} {0.246058825378 0.508703096775 0.33034021639} H3 1.0 67 1
1 {} {0.101289193955 0.644696797787 0.329923484468} H4 1.0 68 1
8 {} {0.440657144948 0.511909491798 0.324927168645} O1 1.0 69 1
8 {} {0.151148171099 0.550100949868 0.317559962733} O2 1.0 70 1
8 {} {0.596957741299 0.338665113819 0.376869918408} O3 1.0 71 1
8 {} {0.346875216501 0.45899851278 0.397639005499} O4 1.0 72 1
16 {} {0.47476930686 0.46606528934 0.394153409546} 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} {11.0868989697 11.0868989697 29.0524120606 90 90 60.0000020606} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868989697 0 0} {5.54344913954 9.60153635632 0} {0 0 29.0524120606}} {{0.0901965466388 0 0} {-0.0520749961567 0.104149998801 0} {0 0 0.0344205499328}}
@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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