#MD System 2.0

@Title neb3_max1_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 {} {0.666656296263 0.666681445177 -0.000104743665811} Pt1 1.0 1 1
78 {} {0.416671550489 0.916665773923 -0.00010586134935} Pt2 1.0 2 1
78 {} {0.416672116679 0.666681328 -0.000103558911675} Pt3 1.0 3 1
78 {} {0.16666557893 0.916676668287 -0.000120583961908} Pt4 1.0 4 1
78 {} {0.91665845402 0.416665320201 -0.000102166833675} Pt5 1.0 5 1
78 {} {0.916645148 0.166659267538 -0.000121603083874} Pt6 1.0 6 1
78 {} {0.666668969977 0.416668541678 -0.000119702319228} Pt7 1.0 7 1
78 {} {0.166658604651 0.166668594398 -0.000103506558984} Pt8 1.0 8 1
78 {} {0.916648933863 0.916708178898 -0.000117607966616} Pt9 1.0 9 1
78 {} {0.916651334336 0.666696816947 -0.000102498483787} Pt10 1.0 10 1
78 {} {0.666667568877 0.916678340349 -0.000118630823556} Pt11 1.0 11 1
78 {} {0.166662005781 0.66669307339 -0.00010149700497} Pt12 1.0 12 1
78 {} {0.666701738375 0.166658946594 -0.000120617500499} Pt13 1.0 13 1
78 {} {0.416686558846 0.416669623171 -0.000102139913978} Pt14 1.0 14 1
78 {} {0.416688605714 0.16666041853 -0.000102482000497} Pt15 1.0 15 1
78 {} {0.166665799481 0.416674530724 -0.000112282685439} Pt16 1.0 16 1
78 {} {0.750012208269 0.749960079695 0.0779883418105} Pt17 1.0 17 1
78 {} {0.750013762869 0.500014856793 0.0779849571658} Pt18 1.0 18 1
78 {} {0.500012224987 0.749985656079 0.0780122697803} Pt19 1.0 19 1
78 {} {0.00010251651305 0.499929951373 0.0780508603219} Pt20 1.0 20 1
78 {} {0.499982380936 -1.07834767746e-05 0.0779856807221} Pt21 1.0 21 1
78 {} {0.249934725951 0.250076428736 0.0780407580531} Pt22 1.0 22 1
78 {} {0.250028492454 1.23716296231e-07 0.077979633225} Pt23 1.0 23 1
78 {} {8.59264685957e-05 0.250064945643 0.0780181107875} Pt24 1.0 24 1
78 {} {0.499999696605 0.500024684499 0.077979466118} Pt25 1.0 25 1
78 {} {0.250025960731 0.749994990386 0.0779824774963} Pt26 1.0 26 1
78 {} {0.249953035462 0.499947143365 0.0780287848246} Pt27 1.0 27 1
78 {} {5.88021758275e-05 0.749880192693 0.0780000161522} Pt28 1.0 28 1
78 {} {0.750054450718 0.249952605229 0.0779827374971} Pt29 1.0 29 1
78 {} {0.75001589573 1.9381643145e-05 0.0779833674403} Pt30 1.0 30 1
78 {} {0.499898888195 0.250034849949 0.0779968058514} Pt31 1.0 31 1
78 {} {-1.44471883047e-05 2.46757047962e-05 0.0779768023544} Pt32 1.0 32 1
78 {} {0.332585634718 0.333078654555 0.156120084893} Pt33 1.0 33 1
78 {} {0.084177232269 0.582043566301 0.156323005134} Pt34 1.0 34 1
78 {} {0.0844424482123 0.333473840095 0.156613120621} Pt35 1.0 35 1
78 {} {0.833600109417 0.582903887365 0.155701091715} Pt36 1.0 36 1
78 {} {0.584085766307 0.0829398147576 0.155472147144} Pt37 1.0 37 1
78 {} {0.584004293252 0.832790723321 0.15561837123} Pt38 1.0 38 1
78 {} {0.333935076976 0.082376075531 0.155614914688} Pt39 1.0 39 1
78 {} {0.834023814778 0.832900657513 0.155440790942} Pt40 1.0 40 1
78 {} {0.583879481317 0.582527349663 0.15573687059} Pt41 1.0 41 1
78 {} {0.584527498896 0.332147670941 0.155257670692} Pt42 1.0 42 1
78 {} {0.33378970308 0.58325786519 0.155487027129} Pt43 1.0 43 1
78 {} {0.834172059257 0.33255645297 0.155465434182} Pt44 1.0 44 1
78 {} {0.33366679471 0.832769809355 0.155666513615} Pt45 1.0 45 1
78 {} {0.0834757026433 0.083037686412 0.155446867515} Pt46 1.0 46 1
78 {} {0.083267384265 0.833199245941 0.155362489923} Pt47 1.0 47 1
78 {} {0.833859970618 0.0827486012753 0.155833016085} Pt48 1.0 48 1
78 {} {0.419957642299 0.41514277393 0.233415349057} Pt49 1.0 49 1
78 {} {0.419678555322 0.163005682911 0.234521349373} Pt50 1.0 50 1
78 {} {0.167835002155 0.414673749676 0.23696593425} Pt51 1.0 51 1
78 {} {0.668170358441 0.16505699615 0.235221206831} Pt52 1.0 52 1
78 {} {0.16767474782 0.667470779179 0.234455044443} Pt53 1.0 53 1
78 {} {0.917550185735 0.915592397153 0.234986123546} Pt54 1.0 54 1
78 {} {0.915791213024 0.6670703065 0.234746091523} Pt55 1.0 55 1
78 {} {0.667917335502 0.915239194251 0.234890128577} Pt56 1.0 56 1
78 {} {0.167931312949 0.163125330946 0.234614449357} Pt57 1.0 57 1
78 {} {0.915536019658 0.415637424317 0.234753321669} Pt58 1.0 58 1
78 {} {0.917544963347 0.165323459221 0.234973056793} Pt59 1.0 59 1
78 {} {0.667998391062 0.415345345418 0.235051630579} Pt60 1.0 60 1
78 {} {0.418034822237 0.914681821071 0.234930812113} Pt61 1.0 61 1
78 {} {0.417928353772 0.665616964364 0.235347502693} Pt62 1.0 62 1
78 {} {0.167675303859 0.915286856352 0.234866139197} Pt63 1.0 63 1
78 {} {0.66720002878 0.665599226691 0.235017954454} Pt64 1.0 64 1
1 {} {0.475021234487 0.352701298766 0.330699690054} H1 1.0 65 1
1 {} {0.396306674782 0.509545228262 0.318367552369} H2 1.0 66 1
1 {} {0.251819668789 0.431267586862 0.323217905389} H3 1.0 67 1
1 {} {0.0859968394195 0.511167410724 0.320831096558} H4 1.0 68 1
8 {} {0.390672031934 0.440685536137 0.33812690223} O1 1.0 69 1
8 {} {0.169174002395 0.422077734512 0.313822171799} O2 1.0 70 1
8 {} {0.531806426344 0.465275911694 0.403918983458} O3 1.0 71 1
8 {} {0.283930802009 0.594310936639 0.430381085413} O4 1.0 72 1
16 {} {0.398685517217 0.473960914086 0.410268888433} 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} {11.0868999916 11.0868999916 29.0524100168 90 90 60.0000000168} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999916 0 0} {5.54344999297 9.60153704356 0} {0 0 29.0524100168}} {{0.0901965383252 0 0} {-0.0520749956467 0.104149991347 0} {0 0 0.0344205523542}}
@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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