#MD System 2.0

@Title neb3_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 {} {0.666630812635 0.666702703611 -0.000269712850902} Pt1 1.0 1 1
78 {} {0.416675255577 0.916657165211 -0.000273296937368} Pt2 1.0 2 1
78 {} {0.416675975149 0.666703576188 -0.000267014206874} Pt3 1.0 3 1
78 {} {0.166656103389 0.916689869737 -0.000314076603207} Pt4 1.0 4 1
78 {} {0.916643327021 0.416659883949 -0.000258441025779} Pt5 1.0 5 1
78 {} {0.91660804851 0.166648488399 -0.000314153669307} Pt6 1.0 6 1
78 {} {0.666669308019 0.416664336143 -0.000310987426722} Pt7 1.0 7 1
78 {} {0.166639142146 0.166672025913 -0.00026373727786} Pt8 1.0 8 1
78 {} {0.916616488221 0.916765972158 -0.000303913822324} Pt9 1.0 9 1
78 {} {0.916623450876 0.666734874899 -0.000259335331131} Pt10 1.0 10 1
78 {} {0.666664022232 0.916693837986 -0.000307045179714} Pt11 1.0 11 1
78 {} {0.166649657483 0.666728427485 -0.000258159942476} Pt12 1.0 12 1
78 {} {0.666748025735 0.166645164137 -0.000312507875916} Pt13 1.0 13 1
78 {} {0.41670854372 0.41667170854 -0.00026027198941} Pt14 1.0 14 1
78 {} {0.416712269822 0.16664865799 -0.000260383154929} Pt15 1.0 15 1
78 {} {0.166656289853 0.416682706526 -0.000285228622462} Pt16 1.0 16 1
78 {} {0.750036588871 0.749896258388 0.0781171142019} Pt17 1.0 17 1
78 {} {0.750041709489 0.500031817428 0.0781080729808} Pt18 1.0 18 1
78 {} {0.500033787768 0.749962526557 0.078180679045} Pt19 1.0 19 1
78 {} {0.000258551102926 0.499823504804 0.0782800008123} Pt20 1.0 20 1
78 {} {0.499956912844 -2.83347729178e-05 0.0781100756869} Pt21 1.0 21 1
78 {} {0.249839473587 0.250186003781 0.0782532745012} Pt22 1.0 22 1
78 {} {0.25007334967 1.1969538031e-06 0.0780936763323} Pt23 1.0 23 1
78 {} {0.000223891242603 0.250165446931 0.0781937737072} Pt24 1.0 24 1
78 {} {0.500002994772 0.500056589443 0.0780937256816} Pt25 1.0 25 1
78 {} {0.250064508949 0.749987033495 0.0781028238024} Pt26 1.0 26 1
78 {} {0.249885762656 0.499866159181 0.0782214353968} Pt27 1.0 27 1
78 {} {0.000152989253411 0.749691266463 0.0781473756281} Pt28 1.0 28 1
78 {} {0.750140085588 0.24988491989 0.0781022215048} Pt29 1.0 29 1
78 {} {0.750040236578 4.50545194998e-05 0.0781031603037} Pt30 1.0 30 1
78 {} {0.4997404554 0.250089074682 0.0781380041899} Pt31 1.0 31 1
78 {} {-2.63638362798e-05 5.99024605535e-05 0.0780853307949} Pt32 1.0 32 1
78 {} {0.332586338817 0.333089424698 0.156143771605} Pt33 1.0 33 1
78 {} {0.0841872964396 0.582042706243 0.156354504303} Pt34 1.0 34 1
78 {} {0.0844429583398 0.333473908105 0.156639173517} Pt35 1.0 35 1
78 {} {0.833610833854 0.582896727671 0.15573787157} Pt36 1.0 36 1
78 {} {0.584080694488 0.0829561022293 0.155505981531} Pt37 1.0 37 1
78 {} {0.584012657714 0.832809522441 0.155645887682} Pt38 1.0 38 1
78 {} {0.333929899483 0.0823964498867 0.155652569883} Pt39 1.0 39 1
78 {} {0.834030084912 0.832903889294 0.155474854393} Pt40 1.0 40 1
78 {} {0.583894795558 0.582503900858 0.155763951642} Pt41 1.0 41 1
78 {} {0.584523802791 0.332143683716 0.155290400164} Pt42 1.0 42 1
78 {} {0.333792394164 0.583242825968 0.155521857674} Pt43 1.0 43 1
78 {} {0.834173221126 0.332550667619 0.155502450659} Pt44 1.0 44 1
78 {} {0.333643417475 0.832785401478 0.155694901098} Pt45 1.0 45 1
78 {} {0.0834701591166 0.0830468791929 0.155478988785} Pt46 1.0 46 1
78 {} {0.0832634755456 0.833198603882 0.155397655135} Pt47 1.0 47 1
78 {} {0.833861695881 0.0827612031377 0.155859026274} Pt48 1.0 48 1
78 {} {0.419924036939 0.415170993778 0.233433063456} Pt49 1.0 49 1
78 {} {0.419645352332 0.163046770313 0.234526061116} Pt50 1.0 50 1
78 {} {0.167849912497 0.414667638453 0.236866257005} Pt51 1.0 51 1
78 {} {0.668169658903 0.165068126918 0.235215579799} Pt52 1.0 52 1
78 {} {0.167693655422 0.667410360745 0.234467462405} Pt53 1.0 53 1
78 {} {0.917551000592 0.915612102436 0.234972158094} Pt54 1.0 54 1
78 {} {0.915825351251 0.667040244828 0.23474195119} Pt55 1.0 55 1
78 {} {0.667912238659 0.915239477782 0.23487478694} Pt56 1.0 56 1
78 {} {0.16793281922 0.163166996365 0.234616693748} Pt57 1.0 57 1
78 {} {0.915576996595 0.415632550703 0.23474831797} Pt58 1.0 58 1
78 {} {0.91753649181 0.165313628019 0.234964495148} Pt59 1.0 59 1
78 {} {0.667981851872 0.415354272177 0.235041262211} Pt60 1.0 60 1
78 {} {0.418024800063 0.914685213015 0.234916786308} Pt61 1.0 61 1
78 {} {0.417925314474 0.665598462544 0.235353920261} Pt62 1.0 62 1
78 {} {0.167684281478 0.915281173113 0.23485001212} Pt63 1.0 63 1
78 {} {0.667199918674 0.665597375879 0.235003550891} Pt64 1.0 64 1
1 {} {0.475442801907 0.352382554739 0.330655960523} H1 1.0 65 1
1 {} {0.396405594748 0.51024708596 0.317998530835} H2 1.0 66 1
1 {} {0.251168348886 0.431243248163 0.323091392804} H3 1.0 67 1
1 {} {0.0858781312269 0.511153950402 0.320869308976} H4 1.0 68 1
8 {} {0.389401538376 0.440475316805 0.336797572896} O1 1.0 69 1
8 {} {0.169095755461 0.42200692406 0.313894600772} O2 1.0 70 1
8 {} {0.533446075521 0.466692683813 0.404038461871} O3 1.0 71 1
8 {} {0.282664898483 0.596941086627 0.430107365033} O4 1.0 72 1
16 {} {0.399681987168 0.469801437019 0.412259500435} 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} {11.0868999983 11.0868999983 29.0524100034 90 90 60.0000000034} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999983 0 0} {5.54344999859 9.60153704809 0} {0 0 29.0524100034}} {{0.0901965382707 0 0} {-0.0520749956434 0.104149991297 0} {0 0 0.0344205523701}}
@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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