#MD System 2.0

@Title neb2_max1_image04

@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 {} {0.666434887505 0.666635615181 -0.000473366808594} Pt1 1.0 1 1
78 {} {0.416538250031 0.91653018245 -0.000481496987487} Pt2 1.0 2 1
78 {} {0.416531844989 0.666640403898 -0.000477867055193} Pt3 1.0 3 1
78 {} {0.166481901324 0.916619246858 -0.00057556717492} Pt4 1.0 4 1
78 {} {0.916483074126 0.416548668988 -0.00041930559409} Pt5 1.0 5 1
78 {} {0.916406117195 0.166553622119 -0.000555897115229} Pt6 1.0 6 1
78 {} {0.666530821488 0.416541591004 -0.00056152668632} Pt7 1.0 7 1
78 {} {0.166457787512 0.166594618501 -0.000428212967605} Pt8 1.0 8 1
78 {} {0.91640864874 0.916745087735 -0.00054966312826} Pt9 1.0 9 1
78 {} {0.916427653176 0.666675201575 -0.000439880710838} Pt10 1.0 10 1
78 {} {0.666505522721 0.916610706389 -0.000549972148159} Pt11 1.0 11 1
78 {} {0.166476883272 0.666670427173 -0.000455098053049} Pt12 1.0 12 1
78 {} {0.666656733451 0.166524329221 -0.000558134932078} Pt13 1.0 13 1
78 {} {0.416582248894 0.416564233471 -0.000452870015097} Pt14 1.0 14 1
78 {} {0.416582894691 0.166526962404 -0.000433288695494} Pt15 1.0 15 1
78 {} {0.166483980748 0.416582140387 -0.000478471087365} Pt16 1.0 16 1
78 {} {0.749936852197 0.749697030681 0.0782939811917} Pt17 1.0 17 1
78 {} {0.749957520618 0.499936078196 0.0782740794344} Pt18 1.0 18 1
78 {} {0.499923457172 0.749827432264 0.0784113163318} Pt19 1.0 19 1
78 {} {0.000321513642055 0.499580607965 0.0786174787682} Pt20 1.0 20 1
78 {} {0.499772895298 -0.000160023095309 0.0782850425966} Pt21 1.0 21 1
78 {} {0.249571462319 0.250223857926 0.0785753960604} Pt22 1.0 22 1
78 {} {0.249995068537 -8.37523110092e-05 0.0782475642691} Pt23 1.0 23 1
78 {} {0.000301055601558 0.250227819596 0.0784653380103} Pt24 1.0 24 1
78 {} {0.499877355261 0.499978140551 0.0782283605831} Pt25 1.0 25 1
78 {} {0.249954880004 0.749894574845 0.0782484730122} Pt26 1.0 26 1
78 {} {0.249661352697 0.499665435395 0.0784728564414} Pt27 1.0 27 1
78 {} {0.000128673480254 0.749341727786 0.0783294671681} Pt28 1.0 28 1
78 {} {0.750119689659 0.249718708009 0.0782671660144} Pt29 1.0 29 1
78 {} {0.749911226954 -1.85781227638e-05 0.0782605320995} Pt30 1.0 30 1
78 {} {0.499362239233 0.250059932365 0.0783250470616} Pt31 1.0 31 1
78 {} {-0.000166394719387 3.2472888158e-05 0.0782167335466} Pt32 1.0 32 1
78 {} {0.332416053201 0.33300193605 0.156265998689} Pt33 1.0 33 1
78 {} {0.0839968558884 0.582055440895 0.156469945245} Pt34 1.0 34 1
78 {} {0.0843039048932 0.333423565584 0.156847852252} Pt35 1.0 35 1
78 {} {0.833447717571 0.582799857619 0.155896935646} Pt36 1.0 36 1
78 {} {0.58389068701 0.0829110313002 0.155647490564} Pt37 1.0 37 1
78 {} {0.583864537423 0.832760048426 0.155773874934} Pt38 1.0 38 1
78 {} {0.333753657875 0.0823349655514 0.155821725538} Pt39 1.0 39 1
78 {} {0.833856669297 0.832862924116 0.155597757032} Pt40 1.0 40 1
78 {} {0.583774457363 0.582373812136 0.155877193201} Pt41 1.0 41 1
78 {} {0.584348939407 0.332064826423 0.155407243208} Pt42 1.0 42 1
78 {} {0.33363568758 0.583178227393 0.155627719183} Pt43 1.0 43 1
78 {} {0.834023420654 0.332467618693 0.155656436063} Pt44 1.0 44 1
78 {} {0.333437277389 0.832751300232 0.155810282024} Pt45 1.0 45 1
78 {} {0.083313060718 0.0830012103732 0.155623459171} Pt46 1.0 46 1
78 {} {0.083073102232 0.833170821569 0.155501624304} Pt47 1.0 47 1
78 {} {0.833699610581 0.0827192363926 0.155973220719} Pt48 1.0 48 1
78 {} {0.41967839622 0.415125032434 0.233332227512} Pt49 1.0 49 1
78 {} {0.419329803599 0.163122094107 0.234600055632} Pt50 1.0 50 1
78 {} {0.167559296585 0.414668160119 0.236845034103} Pt51 1.0 51 1
78 {} {0.667930957665 0.165066341074 0.235257992678} Pt52 1.0 52 1
78 {} {0.167486815053 0.667332511853 0.234476873973} Pt53 1.0 53 1
78 {} {0.917340353486 0.915626432903 0.234984162888} Pt54 1.0 54 1
78 {} {0.91564014017 0.666999312192 0.234772489874} Pt55 1.0 55 1
78 {} {0.667686673904 0.915221028874 0.234901119868} Pt56 1.0 56 1
78 {} {0.167727636996 0.163215858072 0.234723954095} Pt57 1.0 57 1
78 {} {0.915424325114 0.415578764403 0.234824734518} Pt58 1.0 58 1
78 {} {0.917316417882 0.165259926079 0.235007540355} Pt59 1.0 59 1
78 {} {0.667714656505 0.415333477661 0.235076181113} Pt60 1.0 60 1
78 {} {0.417802262231 0.914660591166 0.234945636441} Pt61 1.0 61 1
78 {} {0.41772293196 0.665496679414 0.235403456933} Pt62 1.0 62 1
78 {} {0.167508286596 0.915242440704 0.234860340836} Pt63 1.0 63 1
78 {} {0.666994505765 0.665552421401 0.235028514001} Pt64 1.0 64 1
1 {} {0.477948900029 0.353054278885 0.329680788443} H1 1.0 65 1
1 {} {0.398084599645 0.512170215508 0.317329684928} H2 1.0 66 1
1 {} {0.251169383393 0.432442913983 0.322774413316} H3 1.0 67 1
1 {} {0.0858407668031 0.514227786525 0.320806531916} H4 1.0 68 1
8 {} {0.389986354031 0.440049442236 0.334775982999} O1 1.0 69 1
8 {} {0.167642747468 0.423862325214 0.314063319148} O2 1.0 70 1
8 {} {0.532963503441 0.466922883118 0.404732401267} O3 1.0 71 1
8 {} {0.284778762619 0.595957942178 0.428513504851} O4 1.0 72 1
16 {} {0.405431975584 0.4667692289 0.414637461234} 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} {11.0868999596 11.0868999596 29.0524100808 90 90 60.0000000808} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999596 0 0} {5.54344996626 9.60153702205 0} {0 0 29.0524100808}} {{0.0901965385855 0 0} {-0.0520749956627 0.10414999158 0} {0 0 0.0344205522784}}
@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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