#MD System 2.0

@Title neb2_max1_image02

@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 {} {0.666551250869 0.666650309374 -0.000240952711603} Pt1 1.0 1 1
78 {} {0.416601822988 0.916598958697 -0.00024462319967} Pt2 1.0 2 1
78 {} {0.416598696454 0.666652088124 -0.000243187650196} Pt3 1.0 3 1
78 {} {0.166574669552 0.916642279624 -0.000290946063361} Pt4 1.0 4 1
78 {} {0.916572477199 0.416606914037 -0.000215687239398} Pt5 1.0 5 1
78 {} {0.916534219627 0.166607185243 -0.000282082205809} Pt6 1.0 6 1
78 {} {0.666597306505 0.416605043766 -0.000284282412724} Pt7 1.0 7 1
78 {} {0.166562079505 0.166628122144 -0.000219277459196} Pt8 1.0 8 1
78 {} {0.916535653574 0.916708826569 -0.000278982357263} Pt9 1.0 9 1
78 {} {0.916545137084 0.666673895783 -0.000226329042907} Pt10 1.0 10 1
78 {} {0.666585231256 0.91663803478 -0.000279016512286} Pt11 1.0 11 1
78 {} {0.166570984463 0.666669959797 -0.000233465068107} Pt12 1.0 12 1
78 {} {0.666664350221 0.166593373538 -0.000282951060366} Pt13 1.0 13 1
78 {} {0.416626459142 0.416614316165 -0.000231885517181} Pt14 1.0 14 1
78 {} {0.416627435128 0.166595006295 -0.000222367009862} Pt15 1.0 15 1
78 {} {0.166576152391 0.416623976964 -0.000245497534031} Pt16 1.0 16 1
78 {} {0.749964054694 0.749845505814 0.0781084793196} Pt17 1.0 17 1
78 {} {0.749973831836 0.499970703282 0.0780985613391} Pt18 1.0 18 1
78 {} {0.499958659322 0.749912031054 0.0781671806457} Pt19 1.0 19 1
78 {} {0.000167671418391 0.499782981416 0.0782725371171} Pt20 1.0 20 1
78 {} {0.499881839637 -8.19876987556e-05 0.0781040947758} Pt21 1.0 21 1
78 {} {0.249775869784 0.250120310914 0.0782511371876} Pt22 1.0 22 1
78 {} {0.24999707759 -4.37358205669e-05 0.0780854201917} Pt23 1.0 23 1
78 {} {0.000152066622412 0.250116372852 0.0781957496236} Pt24 1.0 24 1
78 {} {0.499935346855 0.499992896853 0.0780752743496} Pt25 1.0 25 1
78 {} {0.24997727561 0.749946753695 0.0780844185675} Pt26 1.0 26 1
78 {} {0.249821523512 0.499827474767 0.0781998892907} Pt27 1.0 27 1
78 {} {6.4403436963e-05 0.749663881391 0.0781265932469} Pt28 1.0 28 1
78 {} {0.75006127117 0.249851401818 0.0780945859111} Pt29 1.0 29 1
78 {} {0.749954739433 -6.93197907806e-06 0.0780919017725} Pt30 1.0 30 1
78 {} {0.499674012126 0.250029511169 0.0781248353583} Pt31 1.0 31 1
78 {} {-9.15111843171e-05 1.80440566592e-05 0.0780701645503} Pt32 1.0 32 1
78 {} {0.332495489046 0.333034928254 0.156182309379} Pt33 1.0 33 1
78 {} {0.0840813724688 0.582047448062 0.156382206208} Pt34 1.0 34 1
78 {} {0.0843729398956 0.333450360264 0.156720351644} Pt35 1.0 35 1
78 {} {0.83351976035 0.582851782573 0.155785632537} Pt36 1.0 36 1
78 {} {0.583986286302 0.0829199168212 0.155548251329} Pt37 1.0 37 1
78 {} {0.583929667047 0.832767954445 0.155686248272} Pt38 1.0 38 1
78 {} {0.333843169539 0.0823501597477 0.15570513368} Pt39 1.0 39 1
78 {} {0.833936164914 0.832879274536 0.155507702079} Pt40 1.0 40 1
78 {} {0.58382136012 0.582456496006 0.155796257653} Pt41 1.0 41 1
78 {} {0.584437098933 0.332106498414 0.155322576301} Pt42 1.0 42 1
78 {} {0.333708616928 0.583220457827 0.155545460562} Pt43 1.0 43 1
78 {} {0.834095409027 0.332512828079 0.155548347183} Pt44 1.0 44 1
78 {} {0.333557131137 0.832755544965 0.155727820737} Pt45 1.0 45 1
78 {} {0.0833936821525 0.0830163529559 0.155524188519} Pt46 1.0 46 1
78 {} {0.0831684717413 0.833184109152 0.15542011592} Pt47 1.0 47 1
78 {} {0.833776591724 0.0827291444969 0.155894036061} Pt48 1.0 48 1
78 {} {0.419828363461 0.415125919053 0.233365035372} Pt49 1.0 49 1
78 {} {0.419508408266 0.163054953938 0.234559584448} Pt50 1.0 50 1
78 {} {0.16769509313 0.414669935242 0.236937746237} Pt51 1.0 51 1
78 {} {0.668045164439 0.165061993403 0.23524118459} Pt52 1.0 52 1
78 {} {0.167575625889 0.667417862032 0.234461346527} Pt53 1.0 53 1
78 {} {0.917442159586 0.915603481018 0.234989065089} Pt54 1.0 54 1
78 {} {0.915701353616 0.667043844606 0.234760392261} Pt55 1.0 55 1
78 {} {0.667801107289 0.915228705808 0.23490028416} Pt56 1.0 56 1
78 {} {0.167826376095 0.163158454447 0.234669214675} Pt57 1.0 57 1
78 {} {0.915466553438 0.415608526682 0.23479098026} Pt58 1.0 58 1
78 {} {0.917430439929 0.165293483295 0.234992851698} Pt59 1.0 59 1
78 {} {0.667852941487 0.415335216769 0.235067058842} Pt60 1.0 60 1
78 {} {0.417918850172 0.914670521773 0.234942596227} Pt61 1.0 61 1
78 {} {0.417823219464 0.66555689913 0.23537320771} Pt62 1.0 62 1
78 {} {0.167586209812 0.915266295299 0.234867938377} Pt63 1.0 63 1
78 {} {0.667095234291 0.665576110965 0.235027737978} Pt64 1.0 64 1
1 {} {0.476375712794 0.352987396347 0.330199546511} H1 1.0 65 1
1 {} {0.397180645703 0.510721177392 0.317961152731} H2 1.0 66 1
1 {} {0.251777084877 0.431899424438 0.323047845006} H3 1.0 67 1
1 {} {0.0859950339456 0.512717555264 0.320805356003} H4 1.0 68 1
8 {} {0.390742739006 0.440390066081 0.336908286424} O1 1.0 69 1
8 {} {0.168321928889 0.423039042016 0.313911060254} O2 1.0 70 1
8 {} {0.531741197628 0.465635050921 0.40429583948} O3 1.0 71 1
8 {} {0.285780607254 0.59320231893 0.429353168467} O4 1.0 72 1
16 {} {0.400936868077 0.472718419123 0.411926966228} 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} {11.0868999798 11.0868999798 29.0524100404 90 90 60.0000000404} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999798 0 0} {5.54344998313 9.60153703563 0} {0 0 29.0524100404}} {{0.0901965384212 0 0} {-0.0520749956527 0.104149991433 0} {0 0 0.0344205523263}}
@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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