#MD System 2.0

@Title neb3_max1_image03

@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 {} {0.666460449353 0.666874740944 -0.00154359705452} Pt1 1.0 1 1
78 {} {0.41672397105 0.916599793524 -0.00156034538114} Pt2 1.0 2 1
78 {} {0.41672564594 0.666870423025 -0.00152610588669} Pt3 1.0 3 1
78 {} {0.166603229077 0.916796097621 -0.00178777273136} Pt4 1.0 4 1
78 {} {0.916536736634 0.416603339173 -0.00148035152177} Pt5 1.0 5 1
78 {} {0.916327700391 0.166552377207 -0.00179758786746} Pt6 1.0 6 1
78 {} {0.666684020297 0.416641828307 -0.00177128826821} Pt7 1.0 7 1
78 {} {0.166490722949 0.166699726325 -0.00150351119055} Pt8 1.0 8 1
78 {} {0.916377526647 0.917231988585 -0.0017364952689} Pt9 1.0 9 1
78 {} {0.916416717798 0.667068456267 -0.00148411250528} Pt10 1.0 10 1
78 {} {0.666655620086 0.91681479034 -0.00175344256562} Pt11 1.0 11 1
78 {} {0.16656221021 0.667018941895 -0.00147133626446} Pt12 1.0 12 1
78 {} {0.667132479911 0.166536443292 -0.00178650830367} Pt13 1.0 13 1
78 {} {0.416923805226 0.416675770342 -0.00148009079532} Pt14 1.0 14 1
78 {} {0.416948294282 0.166561045302 -0.0014864800711} Pt15 1.0 15 1
78 {} {0.166610345407 0.416752509242 -0.00165561681898} Pt16 1.0 16 1
78 {} {0.75026041804 0.749396099653 0.0791018683583} Pt17 1.0 17 1
78 {} {0.750295691234 0.500166081737 0.0790424032886} Pt18 1.0 18 1
78 {} {0.500206972978 0.749806032827 0.0794824682012} Pt19 1.0 19 1
78 {} {0.00149483876108 0.498986950406 0.0800219038407} Pt20 1.0 20 1
78 {} {0.499748038472 -0.00012902242049 0.0790602938959} Pt21 1.0 21 1
78 {} {0.249086756551 0.25107183228 0.0798671941341} Pt22 1.0 22 1
78 {} {0.250419093604 5.61434110608e-05 0.0789646310596} Pt23 1.0 23 1
78 {} {0.00134744818261 0.251016880148 0.0795451210644} Pt24 1.0 24 1
78 {} {0.500027566334 0.500307106469 0.0789739694497} Pt25 1.0 25 1
78 {} {0.25036067377 0.749929355422 0.0790278114176} Pt26 1.0 26 1
78 {} {0.249362292478 0.499233614787 0.0796925911497} Pt27 1.0 27 1
78 {} {0.000934379348644 0.748145239711 0.0792814751703} Pt28 1.0 28 1
78 {} {0.750819795148 0.249379260629 0.0790329103691} Pt29 1.0 29 1
78 {} {0.750238076554 0.000245135742475 0.0790391306668} Pt30 1.0 30 1
78 {} {0.49843720562 0.2505721342 0.0792263818733} Pt31 1.0 31 1
78 {} {-0.000101363776742 0.000343769594163 0.0789348309468} Pt32 1.0 32 1
78 {} {0.332726333418 0.333174402549 0.156385677108} Pt33 1.0 33 1
78 {} {0.0842549963337 0.582087364472 0.156644515628} Pt34 1.0 34 1
78 {} {0.084459804841 0.333474741005 0.15688049228} Pt35 1.0 35 1
78 {} {0.833726899649 0.582838494397 0.156098251996} Pt36 1.0 36 1
78 {} {0.584040803533 0.083088626385 0.155864766891} Pt37 1.0 37 1
78 {} {0.584086904807 0.832971644078 0.155945777477} Pt38 1.0 38 1
78 {} {0.333898565076 0.0825961223747 0.156019693133} Pt39 1.0 39 1
78 {} {0.834101116389 0.832917564714 0.15583412656} Pt40 1.0 40 1
78 {} {0.584047169436 0.58233239302 0.156056120618} Pt41 1.0 41 1
78 {} {0.584382451271 0.332202629747 0.155683271975} Pt42 1.0 42 1
78 {} {0.333858576551 0.583037190332 0.155907743852} Pt43 1.0 43 1
78 {} {0.834189152312 0.332537136522 0.155873968066} Pt44 1.0 44 1
78 {} {0.333458630232 0.83293318119 0.155997726357} Pt45 1.0 45 1
78 {} {0.0834556359861 0.0831311608343 0.155815753196} Pt46 1.0 46 1
78 {} {0.083277184654 0.833166012198 0.155768675118} Pt47 1.0 47 1
78 {} {0.833877690828 0.0828719782157 0.156156966588} Pt48 1.0 48 1
78 {} {0.419716035804 0.415367148423 0.233487259513} Pt49 1.0 49 1
78 {} {0.419384479501 0.163415003529 0.234470550583} Pt50 1.0 50 1
78 {} {0.168171650878 0.414551690924 0.235911551328} Pt51 1.0 51 1
78 {} {0.668164900849 0.165181415808 0.235095894531} Pt52 1.0 52 1
78 {} {0.16787881777 0.666911150774 0.23448153927} Pt53 1.0 53 1
78 {} {0.917591655895 0.915753824519 0.234787442699} Pt54 1.0 54 1
78 {} {0.916179737823 0.666740661785 0.234626964486} Pt55 1.0 55 1
78 {} {0.667901218499 0.915241353909 0.234678075066} Pt56 1.0 56 1
78 {} {0.167981279953 0.163533118884 0.234536533115} Pt57 1.0 57 1
78 {} {0.915984042182 0.415601912139 0.23461396127} Pt58 1.0 58 1
78 {} {0.917501623714 0.165242586951 0.234812665892} Pt59 1.0 59 1
78 {} {0.667852670495 0.415433082142 0.23487706965} Pt60 1.0 60 1
78 {} {0.417977918809 0.914717327902 0.234723321388} Pt61 1.0 61 1
78 {} {0.41793483291 0.665442880191 0.235320844879} Pt62 1.0 62 1
78 {} {0.167795861806 0.915237833552 0.23464771013} Pt63 1.0 63 1
78 {} {0.667247097536 0.665572113855 0.234808733936} Pt64 1.0 64 1
1 {} {0.4793334584 0.349672798553 0.330370945542} H1 1.0 65 1
1 {} {0.39812443135 0.518000648337 0.314083454718} H2 1.0 66 1
1 {} {0.249134093822 0.431619834395 0.322569929359} H3 1.0 67 1
1 {} {0.0854112895013 0.510645372627 0.321205732785} H4 1.0 68 1
8 {} {0.378997507931 0.435936446028 0.326190813503} O1 1.0 69 1
8 {} {0.165382814338 0.420821523767 0.314156469067} O2 1.0 70 1
8 {} {0.525823727845 0.476223473646 0.405498841859} O3 1.0 71 1
8 {} {0.2877666525 0.599829465553 0.426569083331} O4 1.0 72 1
16 {} {0.409967081298 0.457441185636 0.429852100759} 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} {11.0868999949 11.0868999949 29.0524100101 90 90 60.0000000101} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999949 0 0} {5.54344999578 9.60153704582 0} {0 0 29.0524100101}} {{0.0901965382984 0 0} {-0.0520749956453 0.104149991322 0} {0 0 0.0344205523622}}
@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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