#MD System 2.0

@Title neb1_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 {} {0.66397630819 0.665111126373 -7.32403240607e-05} Pt1 1.0 1 1
78 {} {0.414198086486 0.914896486675 -0.000184167209602} Pt2 1.0 2 1
78 {} {0.414182967915 0.665170129547 -0.00012182486731} Pt3 1.0 3 1
78 {} {0.164029087585 0.915195629167 -0.000331433147755} Pt4 1.0 4 1
78 {} {0.914190327693 0.414968718946 0.000247625819545} Pt5 1.0 5 1
78 {} {0.914086106271 0.165175555617 -9.17286036834e-05} Pt6 1.0 6 1
78 {} {0.664277857421 0.4149175419 -0.000203705777805} Pt7 1.0 7 1
78 {} {0.164133660751 0.165214577408 0.000328178471209} Pt8 1.0 8 1
78 {} {0.913865694784 0.915213664609 -0.000334150125896} Pt9 1.0 9 1
78 {} {0.913948290946 0.665011190265 -5.62556887204e-06} Pt10 1.0 10 1
78 {} {0.664101537073 0.914968361512 -0.000220650486627} Pt11 1.0 11 1
78 {} {0.163965393886 0.665131779725 -0.000173593769533} Pt12 1.0 12 1
78 {} {0.664305243083 0.164826799443 -0.000140480264094} Pt13 1.0 13 1
78 {} {0.414181846998 0.414844082632 -0.000186953551517} Pt14 1.0 14 1
78 {} {0.414092693519 0.164869298388 0.000179316737024} Pt15 1.0 15 1
78 {} {0.164022155023 0.414862188967 0.000249990570754} Pt16 1.0 16 1
78 {} {0.747663301535 0.748017856821 0.0788056290574} Pt17 1.0 17 1
78 {} {0.747823832493 0.498211064832 0.0788560096497} Pt18 1.0 18 1
78 {} {0.49777156133 0.74812738862 0.0789070880911} Pt19 1.0 19 1
78 {} {-0.00193843670645 0.497998624196 0.0793725076406} Pt20 1.0 20 1
78 {} {0.49760459899 -0.00192438609087 0.0788533852115} Pt21 1.0 21 1
78 {} {0.247625292295 0.248668847172 0.0796248240063} Pt22 1.0 22 1
78 {} {0.24782892769 -0.00158265774829 0.0787508133529} Pt23 1.0 23 1
78 {} {-0.00155801958627 0.248827623154 0.079377364315} Pt24 1.0 24 1
78 {} {0.497799571401 0.498034889095 0.0785090837186} Pt25 1.0 25 1
78 {} {0.247592809658 0.748423049087 0.0784882813858} Pt26 1.0 26 1
78 {} {0.247619051827 0.498112012748 0.0788078975677} Pt27 1.0 27 1
78 {} {-0.00237552308546 0.747994362178 0.0785594830643} Pt28 1.0 28 1
78 {} {0.747903710687 0.248282065369 0.0787950256309} Pt29 1.0 29 1
78 {} {0.74745506897 -0.00158073085447 0.0787519421066} Pt30 1.0 30 1
78 {} {0.497105717848 0.248358804343 0.0788177096285} Pt31 1.0 31 1
78 {} {-0.00247249378009 -0.00112609771922 0.0785442630465} Pt32 1.0 32 1
78 {} {0.329992716707 0.33187267781 0.157169221332} Pt33 1.0 33 1
78 {} {0.0811802998348 0.581410645435 0.15694971503} Pt34 1.0 34 1
78 {} {0.0821316848496 0.33228485784 0.158399788314} Pt35 1.0 35 1
78 {} {0.830994791165 0.581180507902 0.156821692213} Pt36 1.0 36 1
78 {} {0.581000430082 0.0816142813246 0.156630427051} Pt37 1.0 37 1
78 {} {0.581374441371 0.831288220193 0.156630063924} Pt38 1.0 38 1
78 {} {0.331134195567 0.0809974036446 0.156941076879} Pt39 1.0 39 1
78 {} {0.83112681309 0.831929942093 0.156261199146} Pt40 1.0 40 1
78 {} {0.58163632713 0.580739285023 0.156567009199} Pt41 1.0 41 1
78 {} {0.581865934992 0.330600089534 0.156034702182} Pt42 1.0 42 1
78 {} {0.331261543597 0.582213450117 0.155867758203} Pt43 1.0 43 1
78 {} {0.832190853523 0.330858416029 0.156608137658} Pt44 1.0 44 1
78 {} {0.330734452349 0.831923588566 0.156361574996} Pt45 1.0 45 1
78 {} {0.081136799967 0.0821041616036 0.156683792731} Pt46 1.0 46 1
78 {} {0.0802782377467 0.832798036761 0.15582352932} Pt47 1.0 47 1
78 {} {0.83129990393 0.0817171785666 0.156644706298} Pt48 1.0 48 1
78 {} {0.414614448894 0.41451168457 0.233408182584} Pt49 1.0 49 1
78 {} {0.415331538383 0.162639339217 0.235846335134} Pt50 1.0 50 1
78 {} {0.161419964083 0.415702789055 0.23809063159} Pt51 1.0 51 1
78 {} {0.665089344823 0.163810103716 0.236006991471} Pt52 1.0 52 1
78 {} {0.163769626817 0.667848722864 0.234336235404} Pt53 1.0 53 1
78 {} {0.914272153822 0.915190810336 0.235708521799} Pt54 1.0 54 1
78 {} {0.911962463665 0.666897290564 0.235377074119} Pt55 1.0 55 1
78 {} {0.664464539115 0.914540330145 0.23584084127} Pt56 1.0 56 1
78 {} {0.164738741451 0.162976556434 0.2364579285} Pt57 1.0 57 1
78 {} {0.912479693342 0.414756843478 0.236348114936} Pt58 1.0 58 1
78 {} {0.914631169104 0.164300975043 0.236048047258} Pt59 1.0 59 1
78 {} {0.665487589527 0.414309906179 0.235572486665} Pt60 1.0 60 1
78 {} {0.414800336884 0.914147350737 0.235964724658} Pt61 1.0 61 1
78 {} {0.415212126735 0.665551953855 0.235547755276} Pt62 1.0 62 1
78 {} {0.16469142289 0.914845688085 0.235613065054} Pt63 1.0 63 1
78 {} {0.664211729045 0.664678350399 0.236010088454} Pt64 1.0 64 1
1 {} {0.514145467993 0.365241433008 0.318173464944} H1 1.0 65 1
1 {} {0.422076740484 0.525735213636 0.314179054133} H2 1.0 66 1
1 {} {0.251111048032 0.453830901383 0.320950332989} H3 1.0 67 1
1 {} {0.0912926006012 0.560230683375 0.318564357827} H4 1.0 68 1
8 {} {0.419324182069 0.441963760024 0.323732927461} O1 1.0 69 1
8 {} {0.159117193161 0.460374021773 0.317962585713} O2 1.0 70 1
8 {} {0.563307517045 0.448113200936 0.404450317212} O3 1.0 71 1
8 {} {0.304868793892 0.577808568307 0.415223633764} O4 1.0 72 1
16 {} {0.435398098837 0.447560350535 0.413214416395} 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} {11.086899697 11.086899697 29.0524106061 90 90 60.0000006061} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899697 0 0} {5.54344974693 9.60153684545 0} {0 0 29.0524106061}} {{0.0901965407219 0 0} {-0.0520749957936 0.104149993495 0} {0 0 0.034420551656}}
@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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