#MD System 2.0

@Title neb1_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 {} {0.665052312772 0.665734905812 -4.14896380845e-05} Pt1 1.0 1 1
78 {} {0.415185347204 0.915606783973 -0.000109065629462} Pt2 1.0 2 1
78 {} {0.415177588232 0.665771019408 -6.85987964122e-05} Pt3 1.0 3 1
78 {} {0.165084461586 0.915786409569 -0.00019570192996} Pt4 1.0 4 1
78 {} {0.915180998163 0.415650001077 0.000150755185504} Pt5 1.0 5 1
78 {} {0.915119400023 0.165774241036 -5.23347347635e-05} Pt6 1.0 6 1
78 {} {0.665233817205 0.4156195202 -0.000119204987775} Pt7 1.0 7 1
78 {} {0.165147698758 0.165797282801 0.000199192605079} Pt8 1.0 8 1
78 {} {0.914986358845 0.915795032317 -0.000197977855022} Pt9 1.0 9 1
78 {} {0.915037016825 0.665673231462 -5.9846845695e-07} Pt10 1.0 10 1
78 {} {0.665127706543 0.915649757198 -0.000129828111628} Pt11 1.0 11 1
78 {} {0.165044860891 0.665747385337 -0.00010038721738} Pt12 1.0 12 1
78 {} {0.665249169805 0.165564100029 -8.12912864419e-05} Pt13 1.0 13 1
78 {} {0.415175442405 0.415574215495 -0.00010958145878} Pt14 1.0 14 1
78 {} {0.41512095263 0.165590578412 0.000110118657222} Pt15 1.0 15 1
78 {} {0.165079287192 0.41558575944 0.000153168333967} Pt16 1.0 16 1
78 {} {0.748597946881 0.748809879221 0.0784363783853} Pt17 1.0 17 1
78 {} {0.74869507917 0.49892340266 0.0784683158141} Pt18 1.0 18 1
78 {} {0.498663399132 0.748873607117 0.0784995010208} Pt19 1.0 19 1
78 {} {-0.00116802219899 0.498798865255 0.0787755037845} Pt20 1.0 20 1
78 {} {0.49856438319 -0.0011559698523 0.0784652452438} Pt21 1.0 21 1
78 {} {0.248578032138 0.249195840263 0.0789286051536} Pt22 1.0 22 1
78 {} {0.248696188735 -0.000950878612019 0.0784040153952} Pt23 1.0 23 1
78 {} {-0.000935890856534 0.24929345628 0.0787796397835} Pt24 1.0 24 1
78 {} {0.498678654567 0.498815966459 0.0782613173077} Pt25 1.0 25 1
78 {} {0.248553919535 0.749051078219 0.078248125548} Pt26 1.0 26 1
78 {} {0.248576604247 0.498866182899 0.0784376451377} Pt27 1.0 27 1
78 {} {-0.00142792622196 0.748797555783 0.0782888335783} Pt28 1.0 28 1
78 {} {0.748739710911 0.248970143842 0.0784321966099} Pt29 1.0 29 1
78 {} {0.748471281793 -0.00095176090139 0.0784064572614} Pt30 1.0 30 1
78 {} {0.49826469743 0.249013245598 0.0784450452029} Pt31 1.0 31 1
78 {} {-0.00148266931915 -0.00067771932274 0.0782810222802} Pt32 1.0 32 1
78 {} {0.331035547831 0.332350870255 0.156754837528} Pt33 1.0 33 1
78 {} {0.0823773450822 0.581663339671 0.156700789148} Pt34 1.0 34 1
78 {} {0.0830542044619 0.332753857725 0.157686247657} Pt35 1.0 35 1
78 {} {0.832033091818 0.581869829515 0.156370516482} Pt36 1.0 36 1
78 {} {0.582235876324 0.082136127911 0.156164935564} Pt37 1.0 37 1
78 {} {0.582425804043 0.831879609671 0.156224848778} Pt38 1.0 38 1
78 {} {0.332258128659 0.0815378505296 0.156407516322} Pt39 1.0 39 1
78 {} {0.832283501015 0.83231566468 0.155929528851} Pt40 1.0 40 1
78 {} {0.58253041966 0.581453404494 0.156236568652} Pt41 1.0 41 1
78 {} {0.582938397561 0.331211139791 0.155719432308} Pt42 1.0 42 1
78 {} {0.332273221366 0.582637813458 0.155711214312} Pt43 1.0 43 1
78 {} {0.832987413625 0.331533527366 0.156147774989} Pt44 1.0 44 1
78 {} {0.331912338504 0.832253929165 0.156083555204} Pt45 1.0 45 1
78 {} {0.0820765191651 0.082473468074 0.156187237492} Pt46 1.0 46 1
78 {} {0.0814750035583 0.832959489417 0.155635054249} Pt47 1.0 47 1
78 {} {0.832324961606 0.08212357801 0.156319728923} Pt48 1.0 48 1
78 {} {0.416760409282 0.414752851559 0.233408604467} Pt49 1.0 49 1
78 {} {0.417082187041 0.162767144277 0.235316971895} Pt50 1.0 50 1
78 {} {0.163972016294 0.415295457958 0.237669744997} Pt51 1.0 51 1
78 {} {0.666329551198 0.164292160268 0.235696548904} Pt52 1.0 52 1
78 {} {0.165324457245 0.667712561289 0.234378997308} Pt53 1.0 53 1
78 {} {0.915586421981 0.915342392332 0.235425713554} Pt54 1.0 54 1
78 {} {0.913488041997 0.666971816213 0.235126362125} Pt55 1.0 55 1
78 {} {0.665847959672 0.914814205115 0.235466301025} Pt56 1.0 56 1
78 {} {0.166018665889 0.163024583835 0.235722905035} Pt57 1.0 57 1
78 {} {0.913694846237 0.415105975722 0.23571434938} Pt58 1.0 58 1
78 {} {0.915806864541 0.164706593164 0.235623111772} Pt59 1.0 59 1
78 {} {0.666515837904 0.414712479744 0.235366667568} Pt60 1.0 60 1
78 {} {0.41609868388 0.914357110296 0.235557621819} Pt61 1.0 61 1
78 {} {0.416304592589 0.665590493071 0.235465796723} Pt62 1.0 62 1
78 {} {0.165885539286 0.91502312741 0.235320792641} Pt63 1.0 63 1
78 {} {0.665412975161 0.665040184885 0.235619703965} Pt64 1.0 64 1
1 {} {0.498289762945 0.360432178635 0.323196462213} H1 1.0 65 1
1 {} {0.411763695528 0.518911372271 0.315960615606} H2 1.0 66 1
1 {} {0.251507788636 0.44482903949 0.321874708938} H3 1.0 67 1
1 {} {0.0892671702136 0.540520428678 0.319466496938} H4 1.0 68 1
8 {} {0.408223474414 0.441613419703 0.329827125701} O1 1.0 69 1
8 {} {0.163065071223 0.445278664412 0.316301060194} O2 1.0 70 1
8 {} {0.550290533618 0.454513950573 0.404200465823} O3 1.0 71 1
8 {} {0.297664247844 0.582746461578 0.421259358153} O4 1.0 72 1
16 {} {0.419673810317 0.460218144888 0.411570078482} 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} {11.0868998182 11.0868998182 29.0524103636 90 90 60.0000003637} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868998182 0 0} {5.54344984816 9.60153692696 0} {0 0 29.0524103636}} {{0.0901965397359 0 0} {-0.0520749957332 0.104149992611 0} {0 0 0.0344205519434}}
@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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