#MD System 2.0

@Title neb2_max1_image01

@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 {} {0.66664065839 0.666676499818 -0.000120480977122} Pt1 1.0 1 1
78 {} {0.416660950616 0.916655699345 -0.000122049279062} Pt2 1.0 2 1
78 {} {0.416660901729 0.66667691096 -0.000119907008464} Pt3 1.0 3 1
78 {} {0.166651779611 0.916671412773 -0.000141213021382} Pt4 1.0 4 1
78 {} {0.916646383522 0.416656944923 -0.000114082567081} Pt5 1.0 5 1
78 {} {0.916629665033 0.166652582906 -0.000140367194558} Pt6 1.0 6 1
78 {} {0.666658448723 0.416658718168 -0.000139398902591} Pt7 1.0 7 1
78 {} {0.166644437555 0.166663171868 -0.000115956416984} Pt8 1.0 8 1
78 {} {0.916632883117 0.916706202255 -0.000136710093594} Pt9 1.0 9 1
78 {} {0.916636321471 0.666691473159 -0.000115943596485} Pt10 1.0 10 1
78 {} {0.666655250263 0.91667210973 -0.000137557120764} Pt11 1.0 11 1
78 {} {0.166648653584 0.666688324898 -0.00011639628378} Pt12 1.0 12 1
78 {} {0.666694213675 0.166649935275 -0.000139789974775} Pt13 1.0 13 1
78 {} {0.416676118518 0.416661623156 -0.000116767355392} Pt14 1.0 14 1
78 {} {0.416677736319 0.166651260656 -0.000115487332188} Pt15 1.0 15 1
78 {} {0.166651985085 0.41666680476 -0.000126707605915} Pt16 1.0 16 1
78 {} {0.750004803486 0.74994458159 0.0780005479948} Pt17 1.0 17 1
78 {} {0.750007731811 0.500006836626 0.0779963482072} Pt18 1.0 18 1
78 {} {0.500003873615 0.749975033684 0.078028825861} Pt19 1.0 19 1
78 {} {0.000106745151629 0.499911463617 0.0780757661253} Pt20 1.0 20 1
78 {} {0.499968415278 -2.11587296573e-05 0.0779977371253} Pt21 1.0 21 1
78 {} {0.249914557886 0.250078366923 0.0780644980342} Pt22 1.0 22 1
78 {} {0.250022400607 -6.56127797527e-06 0.0779899923699} Pt23 1.0 23 1
78 {} {9.17980056977e-05 0.250069351093 0.0780376360057} Pt24 1.0 24 1
78 {} {0.499990166867 0.500017940023 0.0779883793185} Pt25 1.0 25 1
78 {} {0.250017390085 0.749987612435 0.0779924433793} Pt26 1.0 26 1
78 {} {0.249936345075 0.499931788968 0.078046787113} Pt27 1.0 27 1
78 {} {5.66798909446e-05 0.749853614329 0.0780125418564} Pt28 1.0 28 1
78 {} {0.750052590204 0.249940426081 0.0779940463422} Pt29 1.0 29 1
78 {} {0.750005708432 1.39979121113e-05 0.0779939227295} Pt30 1.0 30 1
78 {} {0.499870072563 0.25003233615 0.0780096815044} Pt31 1.0 31 1
78 {} {-2.44487819525e-05 2.22515024783e-05 0.0779852377768} Pt32 1.0 32 1
78 {} {0.332572108749 0.333072067934 0.156130939651} Pt33 1.0 33 1
78 {} {0.0841625187933 0.582045018523 0.156333518955} Pt34 1.0 34 1
78 {} {0.0844310569305 0.333469291213 0.156630634208} Pt35 1.0 35 1
78 {} {0.833586948163 0.58289663065 0.155714396293} Pt36 1.0 36 1
78 {} {0.584071326266 0.0829363124378 0.155483592109} Pt37 1.0 37 1
78 {} {0.583992869224 0.832787047985 0.155628863988} Pt38 1.0 38 1
78 {} {0.333921496077 0.0823706296267 0.155628911604} Pt39 1.0 39 1
78 {} {0.834010182564 0.832897819308 0.15545073801} Pt40 1.0 40 1
78 {} {0.583869783879 0.582517007809 0.1557464076} Pt41 1.0 41 1
78 {} {0.584515067553 0.332140740013 0.15526651263} Pt42 1.0 42 1
78 {} {0.333777427651 0.583254017096 0.155495563858} Pt43 1.0 43 1
78 {} {0.834160329041 0.332549788737 0.1554780126} Pt44 1.0 44 1
78 {} {0.333650639937 0.832766882711 0.155676125002} Pt45 1.0 45 1
78 {} {0.0834633696356 0.0830340151114 0.15545861959} Pt46 1.0 46 1
78 {} {0.0832524781467 0.833197381931 0.155370910164} Pt47 1.0 47 1
78 {} {0.833847476538 0.0827453864971 0.155842229931} Pt48 1.0 48 1
78 {} {0.419937507408 0.415138733385 0.233406669492} Pt49 1.0 49 1
78 {} {0.419654527569 0.163011004671 0.234527740161} Pt50 1.0 50 1
78 {} {0.167809902826 0.414675311112 0.236966216433} Pt51 1.0 51 1
78 {} {0.668152188961 0.165056097854 0.235225070591} Pt52 1.0 52 1
78 {} {0.16765797052 0.667464764974 0.234456467656} Pt53 1.0 53 1
78 {} {0.917533651719 0.915593664875 0.234987621438} Pt54 1.0 54 1
78 {} {0.915776745679 0.667067415916 0.234748950226} Pt55 1.0 55 1
78 {} {0.667899493752 0.915238089377 0.23489269996} Pt56 1.0 56 1
78 {} {0.167915126627 0.163128975198 0.234623491742} Pt57 1.0 57 1
78 {} {0.915523449646 0.415633202003 0.234759855731} Pt58 1.0 58 1
78 {} {0.917527606499 0.165319445576 0.234977061724} Pt59 1.0 59 1
78 {} {0.667978739088 0.415343923291 0.23505496794} Pt60 1.0 60 1
78 {} {0.418017257633 0.914679723361 0.23493358165} Pt61 1.0 61 1
78 {} {0.417912567364 0.665610001594 0.235352042072} Pt62 1.0 62 1
78 {} {0.167661611738 0.915283704939 0.234867453931} Pt63 1.0 63 1
78 {} {0.66718365482 0.665595626045 0.235020395973} Pt64 1.0 64 1
1 {} {0.475230388089 0.352742018961 0.330617916742} H1 1.0 65 1
1 {} {0.396439858666 0.509666621595 0.31832140839} H2 1.0 66 1
1 {} {0.25177150071 0.43134860602 0.323184752845} H3 1.0 67 1
1 {} {0.0859724297377 0.511421804747 0.32082672401} H4 1.0 68 1
8 {} {0.390676813945 0.440700846247 0.337989099275} O1 1.0 69 1
8 {} {0.169126607034 0.422215525341 0.313839937409} O2 1.0 70 1
8 {} {0.532288363342 0.465319408191 0.403958831231} O3 1.0 71 1
8 {} {0.283557737978 0.594832757549 0.430334757257} O4 1.0 72 1
16 {} {0.399182188569 0.473094549228 0.410376107413} 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} {11.0868999899 11.0868999899 29.0524100202 90 90 60.0000000202} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999899 0 0} {5.54344999156 9.60153704243 0} {0 0 29.0524100202}} {{0.090196538339 0 0} {-0.0520749956475 0.104149991359 0} {0 0 0.0344205523502}}
@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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