#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 {} {0.660795274366 0.663074131998 0.000687336022307} Pt1 1.0 1 1
78 {} {0.411026919967 0.913065418078 0.000521535656397} Pt2 1.0 2 1
78 {} {0.410996225211 0.663144089532 0.000698589753135} Pt3 1.0 3 1
78 {} {0.160800191313 0.91312795186 0.000895957452615} Pt4 1.0 4 1
78 {} {0.910780576687 0.412940834245 0.000730511147649} Pt5 1.0 5 1
78 {} {0.911155118099 0.162738487712 0.00104060126469} Pt6 1.0 6 1
78 {} {0.661068109179 0.412929335531 0.00079421257039} Pt7 1.0 7 1
78 {} {0.161058001779 0.163019881611 0.000740102833151} Pt8 1.0 8 1
78 {} {0.910829389184 0.913049575739 0.00103748731075} Pt9 1.0 9 1
78 {} {0.910559210673 0.663202277549 0.000571006216586} Pt10 1.0 10 1
78 {} {0.66079138048 0.912978422948 0.00075317529883} Pt11 1.0 11 1
78 {} {0.160795575856 0.663125727921 0.000560419097463} Pt12 1.0 12 1
78 {} {0.661054485695 0.162700290262 0.000910478022061} Pt13 1.0 13 1
78 {} {0.411178588999 0.412801061426 0.000694091093036} Pt14 1.0 14 1
78 {} {0.411054029648 0.16282535835 0.000907805421238} Pt15 1.0 15 1
78 {} {0.160975191158 0.412835541475 0.000615715441707} Pt16 1.0 16 1
78 {} {0.744400458341 0.745886067361 0.0797782034278} Pt17 1.0 17 1
78 {} {0.744779936597 0.495557017956 0.0797756555431} Pt18 1.0 18 1
78 {} {0.494521358545 0.746189281798 0.0796529472985} Pt19 1.0 19 1
78 {} {-0.00556075009348 0.49580595778 0.0794336561208} Pt20 1.0 20 1
78 {} {0.494643461675 -0.00423126991376 0.0799562175907} Pt21 1.0 21 1
78 {} {0.244882259174 0.246035021889 0.0799300925445} Pt22 1.0 22 1
78 {} {0.244660112856 -0.00366425863661 0.0796604418638} Pt23 1.0 23 1
78 {} {-0.00488949681037 0.245581792253 0.0799249924509} Pt24 1.0 24 1
78 {} {0.49471443299 0.495756942095 0.0795533997626} Pt25 1.0 25 1
78 {} {0.244331590027 0.745899202348 0.0795783940256} Pt26 1.0 26 1
78 {} {0.244613938707 0.495612847151 0.0793960715257} Pt27 1.0 27 1
78 {} {-0.00546464151113 0.745678908136 0.0797068057047} Pt28 1.0 28 1
78 {} {0.744981436044 0.245341646185 0.0798868669124} Pt29 1.0 29 1
78 {} {0.744397205529 -0.00422793224255 0.0800708901734} Pt30 1.0 30 1
78 {} {0.494627462426 0.245730416007 0.0799342589967} Pt31 1.0 31 1
78 {} {-0.0051322126662 -0.00469975208512 0.0803118442156} Pt32 1.0 32 1
78 {} {0.328485219017 0.32848869414 0.157546043274} Pt33 1.0 33 1
78 {} {0.0778238654097 0.578371674102 0.156725359351} Pt34 1.0 34 1
78 {} {0.077991349698 0.328382609331 0.157483820219} Pt35 1.0 35 1
78 {} {0.827968781188 0.578160083323 0.157293555177} Pt36 1.0 36 1
78 {} {0.578091582292 0.0787558858549 0.157898270274} Pt37 1.0 37 1
78 {} {0.577996229053 0.828774332185 0.157702225762} Pt38 1.0 38 1
78 {} {0.327885195793 0.0791202124452 0.157754835839} Pt39 1.0 39 1
78 {} {0.827741889379 0.829339244587 0.157526087673} Pt40 1.0 40 1
78 {} {0.578800610635 0.578452640528 0.157115039307} Pt41 1.0 41 1
78 {} {0.579337901217 0.328153791214 0.157262535336} Pt42 1.0 42 1
78 {} {0.328185123927 0.578833477125 0.156701541678} Pt43 1.0 43 1
78 {} {0.829125861292 0.327523069122 0.157572592437} Pt44 1.0 44 1
78 {} {0.327151954522 0.830519306967 0.156977935504} Pt45 1.0 45 1
78 {} {0.0780047489447 0.0787718358739 0.15789826307} Pt46 1.0 46 1
78 {} {0.0782294028048 0.828443627697 0.15789709553} Pt47 1.0 47 1
78 {} {0.8284655968 0.0784014558142 0.15800581401} Pt48 1.0 48 1
78 {} {0.412413874362 0.410348181776 0.23536303466} Pt49 1.0 49 1
78 {} {0.411647710776 0.160676176326 0.237063015876} Pt50 1.0 50 1
78 {} {0.159889389906 0.410789922799 0.235655778772} Pt51 1.0 51 1
78 {} {0.66192370831 0.161130565257 0.237061908075} Pt52 1.0 52 1
78 {} {0.161306137304 0.661788598021 0.23551454507} Pt53 1.0 53 1
78 {} {0.910982199947 0.911831213791 0.237230512716} Pt54 1.0 54 1
78 {} {0.909491957127 0.662443600535 0.235514010775} Pt55 1.0 55 1
78 {} {0.661197045002 0.911853250079 0.237070583037} Pt56 1.0 56 1
78 {} {0.161219464808 0.161069955775 0.237065041643} Pt57 1.0 57 1
78 {} {0.910946142337 0.411439402246 0.23678180778} Pt58 1.0 58 1
78 {} {0.911565520293 0.161281501958 0.237296945953} Pt59 1.0 59 1
78 {} {0.662956010276 0.41123595306 0.236363466856} Pt60 1.0 60 1
78 {} {0.411344139348 0.912346240798 0.236889788126} Pt61 1.0 61 1
78 {} {0.411912715198 0.664144766746 0.234720601406} Pt62 1.0 62 1
78 {} {0.161448281355 0.912306399596 0.237023698632} Pt63 1.0 63 1
78 {} {0.66149973716 0.66201234815 0.236823681981} Pt64 1.0 64 1
1 {} {0.551164376566 0.391196935197 0.324651233801} H1 1.0 65 1
1 {} {0.452870023498 0.562520389787 0.300568539923} H2 1.0 66 1
1 {} {0.248801508032 0.504412287422 0.329033767511} H3 1.0 67 1
1 {} {0.10356504737 0.642597334721 0.328175257344} H4 1.0 68 1
8 {} {0.441190061537 0.51406313733 0.325959125851} O1 1.0 69 1
8 {} {0.150806758958 0.544949013317 0.318273834202} O2 1.0 70 1
8 {} {0.608795953812 0.353704715142 0.372391657468} O3 1.0 71 1
8 {} {0.327136896558 0.488290467414 0.393883355108} O4 1.0 72 1
16 {} {0.469379342382 0.449584866314 0.401335422652} 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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