#MD System 2.0

@Title neb1_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 {} {0.664517090322 0.665427183834 -7.90548932949e-05} Pt1 1.0 1 1
78 {} {0.414698329126 0.915251955687 -0.000166958983593} Pt2 1.0 2 1
78 {} {0.414685238451 0.665473885894 -0.000118222017988} Pt3 1.0 3 1
78 {} {0.164561484534 0.91549371702 -0.000287925969747} Pt4 1.0 4 1
78 {} {0.914688124242 0.415310879683 0.000178117251818} Pt5 1.0 5 1
78 {} {0.914601974501 0.165475242254 -9.66600069489e-05} Pt6 1.0 6 1
78 {} {0.664760248292 0.415269973209 -0.000186139110032} Pt7 1.0 7 1
78 {} {0.164643292477 0.165507350911 0.000242478841438} Pt8 1.0 8 1
78 {} {0.914426896015 0.915514744041 -0.000289159905872} Pt9 1.0 9 1
78 {} {0.914493766115 0.665350624253 -2.44908276428e-05} Pt10 1.0 10 1
78 {} {0.664618852393 0.915312652999 -0.000199062912553} Pt11 1.0 11 1
78 {} {0.164510381278 0.665445358884 -0.000159017660207} Pt12 1.0 12 1
78 {} {0.664788162548 0.165196751555 -0.000135524074233} Pt13 1.0 13 1
78 {} {0.414687260602 0.415211642093 -0.000168763623004} Pt14 1.0 14 1
78 {} {0.414616202653 0.165230480679 0.000123002483155} Pt15 1.0 15 1
78 {} {0.164556130571 0.415226785672 0.000176876709635} Pt16 1.0 16 1
78 {} {0.748136197134 0.748410212099 0.0786419789082} Pt17 1.0 17 1
78 {} {0.74826385475 0.498575969848 0.0786809281461} Pt18 1.0 18 1
78 {} {0.498222398274 0.748502691165 0.078726841055} Pt19 1.0 19 1
78 {} {-0.00152557076057 0.498388149465 0.0791069366026} Pt20 1.0 20 1
78 {} {0.49808271022 -0.00153818416468 0.0786797810873} Pt21 1.0 21 1
78 {} {0.248088033977 0.248954859711 0.079305000048} Pt22 1.0 22 1
78 {} {0.248272912514 -0.00126382861943 0.0785967063125} Pt23 1.0 23 1
78 {} {-0.00122768833993 0.249077578937 0.0791042973382} Pt24 1.0 24 1
78 {} {0.498243148908 0.49843900642 0.0784026448463} Pt25 1.0 25 1
78 {} {0.248082905454 0.748741677073 0.0783873068105} Pt26 1.0 26 1
78 {} {0.24808669706 0.498483186577 0.0786515489731} Pt27 1.0 27 1
78 {} {-0.00188479635302 0.748376515604 0.0784476688323} Pt28 1.0 28 1
78 {} {0.748337016982 0.248619064945 0.0786327177409} Pt29 1.0 29 1
78 {} {0.74797144068 -0.00125619484531 0.078597525388} Pt30 1.0 30 1
78 {} {0.49766908101 0.248695619099 0.0786527292644} Pt31 1.0 31 1
78 {} {-0.00197718873655 -0.000893585647847 0.0784308189947} Pt32 1.0 32 1
78 {} {0.330506603695 0.332109003724 0.156951862912} Pt33 1.0 33 1
78 {} {0.0817822135978 0.581542013353 0.156818471061} Pt34 1.0 34 1
78 {} {0.0826011783599 0.33253035137 0.158040736066} Pt35 1.0 35 1
78 {} {0.831519117046 0.581529286318 0.156594464611} Pt36 1.0 36 1
78 {} {0.581622662212 0.0818830753629 0.156394820551} Pt37 1.0 37 1
78 {} {0.581904787804 0.831592080914 0.156424446277} Pt38 1.0 38 1
78 {} {0.331698939378 0.0812761573998 0.156672196378} Pt39 1.0 39 1
78 {} {0.83171079992 0.832126350882 0.156094292614} Pt40 1.0 40 1
78 {} {0.582089275661 0.581101487263 0.156396804804} Pt41 1.0 41 1
78 {} {0.58239997191 0.330915815741 0.155878506771} Pt42 1.0 42 1
78 {} {0.331770438271 0.582425005903 0.155790685284} Pt43 1.0 43 1
78 {} {0.832587048808 0.33120394158 0.156376699593} Pt44 1.0 44 1
78 {} {0.331327203666 0.832094053434 0.156220152225} Pt45 1.0 45 1
78 {} {0.0816070644545 0.0822926644394 0.156432324408} Pt46 1.0 46 1
78 {} {0.0808793936575 0.832878624197 0.155729229137} Pt47 1.0 47 1
78 {} {0.831815332463 0.0819247746543 0.156479753136} Pt48 1.0 48 1
78 {} {0.41571296887 0.414630821422 0.233386007094} Pt49 1.0 49 1
78 {} {0.416205596984 0.162721797663 0.235578099771} Pt50 1.0 50 1
78 {} {0.162722416525 0.415488651021 0.237873128258} Pt51 1.0 51 1
78 {} {0.665701186289 0.164073340717 0.235849337043} Pt52 1.0 52 1
78 {} {0.164562125544 0.667768587472 0.23436045252} Pt53 1.0 53 1
78 {} {0.914931657434 0.915273298588 0.23556179972} Pt54 1.0 54 1
78 {} {0.912731202365 0.66693571158 0.235249931429} Pt55 1.0 55 1
78 {} {0.665160887339 0.914682308114 0.235648595986} Pt56 1.0 56 1
78 {} {0.165381633927 0.163006470506 0.236086142543} Pt57 1.0 57 1
78 {} {0.913094377931 0.414935050678 0.236025746098} Pt58 1.0 58 1
78 {} {0.915215068852 0.164508916699 0.235830457089} Pt59 1.0 59 1
78 {} {0.665972139886 0.414521999555 0.235471622171} Pt60 1.0 60 1
78 {} {0.415451545222 0.914256127391 0.235755434183} Pt61 1.0 61 1
78 {} {0.415755991986 0.665548229005 0.235511202749} Pt62 1.0 62 1
78 {} {0.165291556328 0.914934284605 0.235461672104} Pt63 1.0 63 1
78 {} {0.664812294392 0.664866346125 0.235809283924} Pt64 1.0 64 1
1 {} {0.506393188606 0.362586120536 0.320672472606} H1 1.0 65 1
1 {} {0.416904562381 0.522801843034 0.314992013619} H2 1.0 66 1
1 {} {0.251447904042 0.449276723582 0.321416792359} H3 1.0 67 1
1 {} {0.0899436961965 0.550718610024 0.319034393518} H4 1.0 68 1
8 {} {0.413408130456 0.441509284132 0.326852246403} O1 1.0 69 1
8 {} {0.161274820467 0.452234235224 0.317087376461} O2 1.0 70 1
8 {} {0.557191544893 0.451639878503 0.404352644917} O3 1.0 71 1
8 {} {0.299473546791 0.582367449307 0.418344211609} O4 1.0 72 1
16 {} {0.428907527397 0.451596675935 0.412419937442} 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} {11.0868997576 11.0868997576 29.0524104849 90 90 60.0000004849} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868997576 0 0} {5.54344979755 9.6015368862 0} {0 0 29.0524104849}} {{0.0901965402289 0 0} {-0.0520749957635 0.104149993053 0} {0 0 0.0344205517996}}
@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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