#MD System 2.0

@Title neb1_max2_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 {} {0.660782704834 0.663091109479 0.000692357541318} Pt1 1.0 1 1
78 {} {0.411004902557 0.913080524758 0.000511965050624} Pt2 1.0 2 1
78 {} {0.410999146391 0.663165040226 0.000729680604247} Pt3 1.0 3 1
78 {} {0.160801543281 0.913141008043 0.000903690890284} Pt4 1.0 4 1
78 {} {0.910765518424 0.412949537664 0.000740815356517} Pt5 1.0 5 1
78 {} {0.911164681826 0.162743588804 0.00104267366944} Pt6 1.0 6 1
78 {} {0.661071896782 0.412945682435 0.000813314965554} Pt7 1.0 7 1
78 {} {0.161078724838 0.163008581631 0.000737514675984} Pt8 1.0 8 1
78 {} {0.91081701279 0.913060394674 0.00103188198567} Pt9 1.0 9 1
78 {} {0.910545742676 0.663209524518 0.000576634072093} Pt10 1.0 10 1
78 {} {0.660787061187 0.912981058488 0.000743232618959} Pt11 1.0 11 1
78 {} {0.160777487589 0.663153995904 0.000573165400849} Pt12 1.0 12 1
78 {} {0.661062953756 0.162688813729 0.000911969615034} Pt13 1.0 13 1
78 {} {0.411193987738 0.412801134236 0.000699133375521} Pt14 1.0 14 1
78 {} {0.411047673778 0.162828798329 0.000917433651312} Pt15 1.0 15 1
78 {} {0.160966525819 0.412833551699 0.000642947117436} Pt16 1.0 16 1
78 {} {0.744395118679 0.745900380638 0.079777000834} Pt17 1.0 17 1
78 {} {0.744813562306 0.495560263825 0.0797834479784} Pt18 1.0 18 1
78 {} {0.49455160861 0.746187040243 0.0796579038682} Pt19 1.0 19 1
78 {} {-0.00559059412216 0.495795304583 0.0794221505353} Pt20 1.0 20 1
78 {} {0.49466043563 -0.00421788298997 0.079943673711} Pt21 1.0 21 1
78 {} {0.244906756832 0.246040798253 0.0799630769254} Pt22 1.0 22 1
78 {} {0.244660938283 -0.00362562607236 0.0796469285646} Pt23 1.0 23 1
78 {} {-0.00487079219922 0.245562061618 0.0799205383212} Pt24 1.0 24 1
78 {} {0.494766484972 0.495706196163 0.07956450434} Pt25 1.0 25 1
78 {} {0.244320156119 0.745901082298 0.0795658198695} Pt26 1.0 26 1
78 {} {0.244668857733 0.495567372757 0.0793780463132} Pt27 1.0 27 1
78 {} {-0.00549838673503 0.745706560843 0.0796943563898} Pt28 1.0 28 1
78 {} {0.744993034122 0.245336068211 0.0798837023463} Pt29 1.0 29 1
78 {} {0.744377106565 -0.00422624589388 0.0800714395484} Pt30 1.0 30 1
78 {} {0.494638648892 0.24575687042 0.0799460452189} Pt31 1.0 31 1
78 {} {-0.00516494038635 -0.00464315616104 0.0802976635875} Pt32 1.0 32 1
78 {} {0.328603494747 0.328551229503 0.157652472614} Pt33 1.0 33 1
78 {} {0.0777808536905 0.578365828885 0.156732934646} Pt34 1.0 34 1
78 {} {0.0779417785783 0.328364744185 0.157483560688} Pt35 1.0 35 1
78 {} {0.82799041612 0.578149604476 0.157318821639} Pt36 1.0 36 1
78 {} {0.578082668126 0.078735538898 0.15792141438} Pt37 1.0 37 1
78 {} {0.577998711054 0.828764823653 0.157729561125} Pt38 1.0 38 1
78 {} {0.327890190567 0.0791452824078 0.157780214748} Pt39 1.0 39 1
78 {} {0.827741377961 0.829396257098 0.157531288714} Pt40 1.0 40 1
78 {} {0.578827793291 0.578465676279 0.157146215709} Pt41 1.0 41 1
78 {} {0.579452682276 0.328077958614 0.157237468945} Pt42 1.0 42 1
78 {} {0.328158613194 0.578945886864 0.156672112318} Pt43 1.0 43 1
78 {} {0.829280971061 0.327411518476 0.157577503537} Pt44 1.0 44 1
78 {} {0.327076679479 0.83062364161 0.156985178296} Pt45 1.0 45 1
78 {} {0.0779961596954 0.0788225824436 0.157927220026} Pt46 1.0 46 1
78 {} {0.0781941533377 0.82854561076 0.157890705981} Pt47 1.0 47 1
78 {} {0.8285058141 0.0784052274191 0.158023044413} Pt48 1.0 48 1
78 {} {0.412325395273 0.410306429615 0.235256643678} Pt49 1.0 49 1
78 {} {0.411641574868 0.160563947343 0.237089142068} Pt50 1.0 50 1
78 {} {0.159655303969 0.410787107989 0.235665760481} Pt51 1.0 51 1
78 {} {0.662034943555 0.160942861654 0.236990088118} Pt52 1.0 52 1
78 {} {0.161222454143 0.66201714257 0.235479307064} Pt53 1.0 53 1
78 {} {0.910962754727 0.911866281678 0.237235349998} Pt54 1.0 54 1
78 {} {0.909513348824 0.662457103335 0.235508545847} Pt55 1.0 55 1
78 {} {0.661224777557 0.911842976681 0.23708767484} Pt56 1.0 56 1
78 {} {0.161203517792 0.161110151081 0.237094886034} Pt57 1.0 57 1
78 {} {0.910977700732 0.411443710009 0.236812474362} Pt58 1.0 58 1
78 {} {0.911604021166 0.161272559975 0.237332623102} Pt59 1.0 59 1
78 {} {0.663364103531 0.411349643931 0.236187552458} Pt60 1.0 60 1
78 {} {0.41134598134 0.912402972196 0.236924968428} Pt61 1.0 61 1
78 {} {0.411997872401 0.664509014284 0.234641719709} Pt62 1.0 62 1
78 {} {0.161438637348 0.912382278937 0.237055223715} Pt63 1.0 63 1
78 {} {0.661497202143 0.662041363375 0.236884790685} Pt64 1.0 64 1
1 {} {0.561519917947 0.378429543191 0.323175509568} H1 1.0 65 1
1 {} {0.452806364033 0.559608141735 0.301303208791} H2 1.0 66 1
1 {} {0.247763449738 0.503107111582 0.328595598093} H3 1.0 67 1
1 {} {0.103650941858 0.641210406676 0.327688524495} H4 1.0 68 1
8 {} {0.436329713134 0.520096320361 0.329058205065} O1 1.0 69 1
8 {} {0.152682296729 0.545534687823 0.319105156234} O2 1.0 70 1
8 {} {0.597938982046 0.368708354884 0.373636784194} O3 1.0 71 1
8 {} {0.326908214204 0.49433072331 0.393829961161} O4 1.0 72 1
16 {} {0.473536753272 0.439237751361 0.397747267728} 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} {11.086899 11.086899 29.052412 90 90 60.000002} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899 0 0} {5.54344916484 9.6015363767 0} {0 0 29.052412}} {{0.0901965463923 0 0} {-0.0520749961416 0.10414999858 0} {0 0 0.0344205500046}}
@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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