#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 {} {0.664516184965 0.665425836166 -6.86051585908e-05} Pt1 1.0 1 1
78 {} {0.414695671901 0.915252561873 -0.000157384567914} Pt2 1.0 2 1
78 {} {0.414683693312 0.665473097405 -0.000106534122457} Pt3 1.0 3 1
78 {} {0.164559905925 0.915493207191 -0.000275933904262} Pt4 1.0 4 1
78 {} {0.914687358705 0.415310915405 0.000188054447758} Pt5 1.0 5 1
78 {} {0.914602991312 0.165475803987 -8.47584683338e-05} Pt6 1.0 6 1
78 {} {0.664758669063 0.415270197296 -0.000174086268832} Pt7 1.0 7 1
78 {} {0.164642730229 0.165507290859 0.000252530979919} Pt8 1.0 8 1
78 {} {0.914426983553 0.915510194536 -0.00027795213262} Pt9 1.0 9 1
78 {} {0.9144940657 0.665346897721 -1.41553189826e-05} Pt10 1.0 10 1
78 {} {0.664617329004 0.915311725357 -0.000187557365601} Pt11 1.0 11 1
78 {} {0.164508117164 0.66544331961 -0.000148027447481} Pt12 1.0 12 1
78 {} {0.664783353417 0.165196701672 -0.000123514717336} Pt13 1.0 13 1
78 {} {0.414683666918 0.415210950172 -0.000158811537034} Pt14 1.0 14 1
78 {} {0.414611938367 0.165231098252 0.000133383271494} Pt15 1.0 15 1
78 {} {0.16455391598 0.415226130804 0.000188783955671} Pt16 1.0 16 1
78 {} {0.748134278516 0.748412218733 0.0786310289962} Pt17 1.0 17 1
78 {} {0.748262575574 0.498571674315 0.0786714829342} Pt18 1.0 18 1
78 {} {0.498220983512 0.748501360711 0.0787153533597} Pt19 1.0 19 1
78 {} {-0.00153870576655 0.498393366321 0.0790901444461} Pt20 1.0 20 1
78 {} {0.498084713491 -0.00153896921504 0.0786691156655} Pt21 1.0 21 1
78 {} {0.248095675622 0.248943767264 0.079290742964} Pt22 1.0 22 1
78 {} {0.248268625668 -0.00126523787837 0.0785867201058} Pt23 1.0 23 1
78 {} {-0.00123627409232 0.249069344467 0.0790910531848} Pt24 1.0 24 1
78 {} {0.498241684258 0.498432081019 0.0783941999498} Pt25 1.0 25 1
78 {} {0.248078822891 0.748739262347 0.0783779300039} Pt26 1.0 26 1
78 {} {0.248093744109 0.498486030492 0.0786371020092} Pt27 1.0 27 1
78 {} {-0.00189246532966 0.748386087836 0.0784357337061} Pt28 1.0 28 1
78 {} {0.748330022401 0.248622847445 0.0786232512988} Pt29 1.0 29 1
78 {} {0.747968006842 -0.00126116702996 0.0785884585799} Pt30 1.0 30 1
78 {} {0.497677540761 0.248691134118 0.0786420449556} Pt31 1.0 31 1
78 {} {-0.00197656928107 -0.000897581457696 0.0784216574619} Pt32 1.0 32 1
78 {} {0.330511684958 0.332110287583 0.156957701952} Pt33 1.0 33 1
78 {} {0.0817819359664 0.581538876853 0.156822304158} Pt34 1.0 34 1
78 {} {0.0825981372668 0.332524284782 0.15804171059} Pt35 1.0 35 1
78 {} {0.831517689817 0.58152713176 0.156595228412} Pt36 1.0 36 1
78 {} {0.581621377417 0.0818785586792 0.156396554541} Pt37 1.0 37 1
78 {} {0.581903778546 0.83158721101 0.156426229074} Pt38 1.0 38 1
78 {} {0.331699017362 0.0812713923442 0.156673193995} Pt39 1.0 39 1
78 {} {0.831709015748 0.832124265891 0.156094977652} Pt40 1.0 40 1
78 {} {0.582087552145 0.581097863619 0.156400073475} Pt41 1.0 41 1
78 {} {0.582403467933 0.330909194555 0.155877927933} Pt42 1.0 42 1
78 {} {0.331770073578 0.582425812413 0.155790154974} Pt43 1.0 43 1
78 {} {0.832590154629 0.331199139096 0.15637749691} Pt44 1.0 44 1
78 {} {0.331326279797 0.832090774218 0.156221927259} Pt45 1.0 45 1
78 {} {0.0816083463175 0.0822908696151 0.156434119647} Pt46 1.0 46 1
78 {} {0.0808789641028 0.832879035304 0.155729511966} Pt47 1.0 47 1
78 {} {0.831815186368 0.0819221886351 0.156481454836} Pt48 1.0 48 1
78 {} {0.415703195221 0.414630733362 0.233397381248} Pt49 1.0 49 1
78 {} {0.416208324213 0.162711194995 0.235579766691} Pt50 1.0 50 1
78 {} {0.162709805983 0.415493430248 0.237875961034} Pt51 1.0 51 1
78 {} {0.665708083451 0.164059739563 0.23585075652} Pt52 1.0 52 1
78 {} {0.164556382797 0.667773723789 0.234358548095} Pt53 1.0 53 1
78 {} {0.914932576219 0.915269073409 0.235564694295} Pt54 1.0 54 1
78 {} {0.912730162267 0.666934591608 0.235250553821} Pt55 1.0 55 1
78 {} {0.665160315424 0.914678290567 0.235651061704} Pt56 1.0 56 1
78 {} {0.165382382801 0.163003495255 0.236088237923} Pt57 1.0 57 1
78 {} {0.913093211625 0.41493244491 0.236028524428} Pt58 1.0 58 1
78 {} {0.915220221341 0.164505013373 0.23583316087} Pt59 1.0 59 1
78 {} {0.66599148813 0.414514570266 0.235470370992} Pt60 1.0 60 1
78 {} {0.415452402848 0.914253575987 0.235758579785} Pt61 1.0 61 1
78 {} {0.41575951071 0.66556073349 0.235508592926} Pt62 1.0 62 1
78 {} {0.165291817631 0.914934364194 0.235464555237} Pt63 1.0 63 1
78 {} {0.664815079573 0.664861417531 0.235812376421} Pt64 1.0 64 1
1 {} {0.506306353613 0.362701452836 0.320684339056} H1 1.0 65 1
1 {} {0.416911888703 0.522605574648 0.31502159156} H2 1.0 66 1
1 {} {0.251378481516 0.449301750471 0.321413313758} H3 1.0 67 1
1 {} {0.0900665940057 0.550596288038 0.319028650421} H4 1.0 68 1
8 {} {0.413544917534 0.441624537779 0.326824271877} O1 1.0 69 1
8 {} {0.16121923479 0.452477810537 0.317110373405} O2 1.0 70 1
8 {} {0.55696120614 0.451493489025 0.404334667675} O3 1.0 71 1
8 {} {0.300004661914 0.581699806969 0.41831716773} O4 1.0 72 1
16 {} {0.428593993316 0.452353277434 0.412381857154} 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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