#MD System 2.0

@Title neb1_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 {} {0.660602004573 0.663013400121 0.0007467721151} Pt1 1.0 1 1
78 {} {0.41084155431 0.91306622682 0.000587056604413} Pt2 1.0 2 1
78 {} {0.410826604082 0.663134839721 0.000890698638299} Pt3 1.0 3 1
78 {} {0.160701252603 0.913034588189 0.00113302803027} Pt4 1.0 4 1
78 {} {0.91049939755 0.412907281422 0.000766236121198} Pt5 1.0 5 1
78 {} {0.910951196485 0.162675298557 0.00110932093613} Pt6 1.0 6 1
78 {} {0.66086659752 0.412943983038 0.000938211847975} Pt7 1.0 7 1
78 {} {0.16085637641 0.162847342328 0.000642414204408} Pt8 1.0 8 1
78 {} {0.910721090372 0.913028397531 0.00127599480178} Pt9 1.0 9 1
78 {} {0.910387468547 0.663233232437 0.000659786970125} Pt10 1.0 10 1
78 {} {0.660557117289 0.913017554104 0.000831944552684} Pt11 1.0 11 1
78 {} {0.160698615307 0.663130271693 0.000769474184272} Pt12 1.0 12 1
78 {} {0.660874492456 0.162756176943 0.000987505957093} Pt13 1.0 13 1
78 {} {0.411063992506 0.412819265553 0.000855655118239} Pt14 1.0 14 1
78 {} {0.410929032659 0.162753825223 0.000859237990187} Pt15 1.0 15 1
78 {} {0.160776007235 0.412855683992 0.000563149664576} Pt16 1.0 16 1
78 {} {0.744190291739 0.745780550301 0.0798060403578} Pt17 1.0 17 1
78 {} {0.744521705597 0.495338967349 0.0799254775041} Pt18 1.0 18 1
78 {} {0.494318736768 0.746047687443 0.0797709876809} Pt19 1.0 19 1
78 {} {-0.0058763433815 0.495604194484 0.0793322580997} Pt20 1.0 20 1
78 {} {0.494421636925 -0.00432341410307 0.0799992122732} Pt21 1.0 21 1
78 {} {0.244468347057 0.245607568985 0.0796525678865} Pt22 1.0 22 1
78 {} {0.244529492342 -0.00400819144904 0.0797614827691} Pt23 1.0 23 1
78 {} {-0.00528934381485 0.2450758371 0.0798805752646} Pt24 1.0 24 1
78 {} {0.494476822943 0.495645809031 0.0798161505152} Pt25 1.0 25 1
78 {} {0.24418200697 0.745606886047 0.0799338475329} Pt26 1.0 26 1
78 {} {0.244416806821 0.495372710369 0.0794494505638} Pt27 1.0 27 1
78 {} {-0.00552003722344 0.745501594364 0.0799479005059} Pt28 1.0 28 1
78 {} {0.744900818359 0.245057140408 0.0800418286008} Pt29 1.0 29 1
78 {} {0.744279196662 -0.0044405669116 0.0801776246061} Pt30 1.0 30 1
78 {} {0.494569896809 0.245487492096 0.0799603991824} Pt31 1.0 31 1
78 {} {-0.00508736137516 -0.00533326271345 0.080592180572} Pt32 1.0 32 1
78 {} {0.328507926079 0.327649288388 0.157302616524} Pt33 1.0 33 1
78 {} {0.0776987339983 0.577789325498 0.156781689665} Pt34 1.0 34 1
78 {} {0.0772121084501 0.327719293686 0.157103975099} Pt35 1.0 35 1
78 {} {0.827699164719 0.577791312065 0.157285328609} Pt36 1.0 36 1
78 {} {0.578147404235 0.0784609471444 0.15794594091} Pt37 1.0 37 1
78 {} {0.577879184234 0.828351129978 0.157774019345} Pt38 1.0 38 1
78 {} {0.327683762753 0.0786588879554 0.157716437004} Pt39 1.0 39 1
78 {} {0.827591330113 0.828993591734 0.157659196849} Pt40 1.0 40 1
78 {} {0.578495788715 0.577961284044 0.157427128017} Pt41 1.0 41 1
78 {} {0.579332669107 0.327778636714 0.157525823066} Pt42 1.0 42 1
78 {} {0.327851287538 0.578105336558 0.157132994861} Pt43 1.0 43 1
78 {} {0.828475391792 0.327231900715 0.157866551203} Pt44 1.0 44 1
78 {} {0.327277001361 0.829653649092 0.157334122889} Pt45 1.0 45 1
78 {} {0.077731314881 0.0779951208679 0.157985147077} Pt46 1.0 46 1
78 {} {0.0786648052649 0.826955935936 0.158623332393} Pt47 1.0 47 1
78 {} {0.828499517887 0.077771892629 0.158197360193} Pt48 1.0 48 1
78 {} {0.413107885681 0.408889246236 0.235686130378} Pt49 1.0 49 1
78 {} {0.411686132837 0.160019833217 0.236938676258} Pt50 1.0 50 1
78 {} {0.160417516742 0.408522056696 0.234899863989} Pt51 1.0 51 1
78 {} {0.661939506441 0.160361844868 0.237250834642} Pt52 1.0 52 1
78 {} {0.161779563979 0.659468812129 0.236571266325} Pt53 1.0 53 1
78 {} {0.910845127142 0.911053652598 0.237411628454} Pt54 1.0 54 1
78 {} {0.909320065747 0.661418175025 0.235394793174} Pt55 1.0 55 1
78 {} {0.661038649279 0.911252374291 0.237085196801} Pt56 1.0 56 1
78 {} {0.161040430393 0.160212181551 0.236904898114} Pt57 1.0 57 1
78 {} {0.910597874707 0.410723038065 0.236734703207} Pt58 1.0 58 1
78 {} {0.911295371462 0.160701468498 0.237425891229} Pt59 1.0 59 1
78 {} {0.66219588327 0.410722352264 0.237132792287} Pt60 1.0 60 1
78 {} {0.411280967462 0.911379730397 0.236934402356} Pt61 1.0 61 1
78 {} {0.41199629454 0.662365676584 0.235273757061} Pt62 1.0 62 1
78 {} {0.161494212647 0.911370628821 0.237281360724} Pt63 1.0 63 1
78 {} {0.66117092536 0.661284011525 0.236911642221} Pt64 1.0 64 1
1 {} {0.576275093608 0.360496897797 0.326328378886} H1 1.0 65 1
1 {} {0.454557204463 0.55278078563 0.304803591751} H2 1.0 66 1
1 {} {0.24201056536 0.507507595064 0.331122208365} H3 1.0 67 1
1 {} {0.103544388353 0.649434215385 0.33098430076} H4 1.0 68 1
8 {} {0.432349406133 0.565364528587 0.335929804311} O1 1.0 69 1
8 {} {0.15331144579 0.56129714346 0.316076988449} O2 1.0 70 1
8 {} {0.596427835466 0.353846607181 0.366087354339} O3 1.0 71 1
8 {} {0.340465731771 0.46400715884 0.387735805335} O4 1.0 72 1
16 {} {0.463613197032 0.467733512999 0.387548988042} 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} {11.0868988182 11.0868988182 29.0524123637 90 90 60.0000023637} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868988182 0 0} {5.543449013 9.60153625444 0} {0 0 29.0524123637}} {{0.0901965478713 0 0} {-0.0520749962322 0.104149999906 0} {0 0 0.0344205495737}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@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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