#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 {} {0.666636872807 0.666759538628 -0.00052549672834} Pt1 1.0 1 1
78 {} {0.41671794586 0.916673241437 -0.000530869689727} Pt2 1.0 2 1
78 {} {0.41672051831 0.666756750627 -0.000516838378502} Pt3 1.0 3 1
78 {} {0.166683092219 0.916731420922 -0.000603181102443} Pt4 1.0 4 1
78 {} {0.916653323481 0.416668593483 -0.000513304910411} Pt5 1.0 5 1
78 {} {0.91658578924 0.166645434939 -0.000611966767527} Pt6 1.0 6 1
78 {} {0.666704775863 0.416686711466 -0.000599263772306} Pt7 1.0 7 1
78 {} {0.166642931645 0.166696116342 -0.000519948018788} Pt8 1.0 8 1
78 {} {0.916606605964 0.916882717883 -0.000588171772277} Pt9 1.0 9 1
78 {} {0.916616866679 0.666833075003 -0.000509710943231} Pt10 1.0 10 1
78 {} {0.666699066651 0.916740229787 -0.000594880636245} Pt11 1.0 11 1
78 {} {0.166666185805 0.666812875278 -0.000500748148915} Pt12 1.0 12 1
78 {} {0.666860878903 0.166645781814 -0.000605853619407} Pt13 1.0 13 1
78 {} {0.416792526611 0.416694185198 -0.00050589027232} Pt14 1.0 14 1
78 {} {0.416802667536 0.166654603861 -0.000511700565479} Pt15 1.0 15 1
78 {} {0.166685470852 0.41672163553 -0.000570358747866} Pt16 1.0 16 1
78 {} {0.750116814454 0.749821644086 0.0783039796855} Pt17 1.0 17 1
78 {} {0.750125973073 0.500081723401 0.0782833997418} Pt18 1.0 18 1
78 {} {0.500100947073 0.74995680177 0.0784306772883} Pt19 1.0 19 1
78 {} {0.000529678204006 0.499684690482 0.0786048797912} Pt20 1.0 20 1
78 {} {0.499948993083 -1.94491707186e-05 0.07828839219} Pt21 1.0 21 1
78 {} {0.249729431932 0.250382044677 0.0785523920477} Pt22 1.0 22 1
78 {} {0.250170926725 3.87015242564e-05 0.0782576573381} Pt23 1.0 23 1
78 {} {0.000474725112679 0.250358267427 0.0784453430625} Pt24 1.0 24 1
78 {} {0.500035874978 0.500127056732 0.078265690686} Pt25 1.0 25 1
78 {} {0.250157433124 0.749990007272 0.0782839582339} Pt26 1.0 26 1
78 {} {0.249819430014 0.499763563736 0.0785028035641} Pt27 1.0 27 1
78 {} {0.000347700233716 0.749395067684 0.0783682849154} Pt28 1.0 28 1
78 {} {0.750301020238 0.249810448312 0.0782829306317} Pt29 1.0 29 1
78 {} {0.750114271421 0.000102955636338 0.0782848657061} Pt30 1.0 30 1
78 {} {0.499508199943 0.250217945656 0.0783473835632} Pt31 1.0 31 1
78 {} {-6.62916995681e-06 0.000131671308219 0.0782521920294} Pt32 1.0 32 1
78 {} {0.332678946052 0.333126390635 0.156186719486} Pt33 1.0 33 1
78 {} {0.0842415010325 0.582062974912 0.156409577929} Pt34 1.0 34 1
78 {} {0.0844798616716 0.333480207516 0.15666197459} Pt35 1.0 35 1
78 {} {0.833674416664 0.582904224675 0.155801976534} Pt36 1.0 36 1
78 {} {0.584116185287 0.0829943878041 0.155574197805} Pt37 1.0 37 1
78 {} {0.584062718086 0.832861602344 0.155701980228} Pt38 1.0 38 1
78 {} {0.333962822264 0.0824588158888 0.155715160928} Pt39 1.0 39 1
78 {} {0.834087043514 0.832916846636 0.155546295417} Pt40 1.0 40 1
78 {} {0.583961780748 0.582492694324 0.15582147146} Pt41 1.0 41 1
78 {} {0.584504960263 0.332191132677 0.155377652022} Pt42 1.0 42 1
78 {} {0.333852728457 0.583195684462 0.155606641587} Pt43 1.0 43 1
78 {} {0.834208205464 0.332567780388 0.155569309091} Pt44 1.0 44 1
78 {} {0.333641837326 0.832831101944 0.155753451549} Pt45 1.0 45 1
78 {} {0.0835050827519 0.0830748081874 0.155539773612} Pt46 1.0 46 1
78 {} {0.083314339774 0.833194898915 0.155475188249} Pt47 1.0 47 1
78 {} {0.833901651117 0.0827978625291 0.155917848585} Pt48 1.0 48 1
78 {} {0.419942465275 0.415219643199 0.233473056054} Pt49 1.0 49 1
78 {} {0.419654271517 0.163114681596 0.234488825402} Pt50 1.0 50 1
78 {} {0.167993576823 0.414634028262 0.236623179251} Pt51 1.0 51 1
78 {} {0.668224456618 0.165090797141 0.235173770504} Pt52 1.0 52 1
78 {} {0.167774204742 0.667316558204 0.234462375465} Pt53 1.0 53 1
78 {} {0.917610917332 0.915639503346 0.234920293581} Pt54 1.0 54 1
78 {} {0.915959777101 0.666971586128 0.234702512559} Pt55 1.0 55 1
78 {} {0.667963060049 0.915243245749 0.234817349228} Pt56 1.0 56 1
78 {} {0.167993551057 0.16324778221 0.234566331211} Pt57 1.0 57 1
78 {} {0.915716990542 0.415637644361 0.234691410976} Pt58 1.0 58 1
78 {} {0.917581479951 0.165308929854 0.234912690707} Pt59 1.0 59 1
78 {} {0.668015105865 0.415380591327 0.234989617166} Pt60 1.0 60 1
78 {} {0.418066050485 0.914699133209 0.234857755161} Pt61 1.0 61 1
78 {} {0.417976793394 0.66558361247 0.23533358235} Pt62 1.0 62 1
78 {} {0.167753499505 0.915280724158 0.234794230921} Pt63 1.0 63 1
78 {} {0.667263461512 0.665599992615 0.234945359926} Pt64 1.0 64 1
1 {} {0.475717803061 0.35171888612 0.330792772759} H1 1.0 65 1
1 {} {0.396464098741 0.511512804963 0.317091912785} H2 1.0 66 1
1 {} {0.250771968771 0.431075546909 0.323038540231} H3 1.0 67 1
1 {} {0.0857384579634 0.510388900362 0.320964543039} H4 1.0 68 1
8 {} {0.387296419928 0.439304341558 0.334173671292} O1 1.0 69 1
8 {} {0.168410423103 0.421241558443 0.313933771325} O2 1.0 70 1
8 {} {0.529709526902 0.468411727639 0.404347007321} O3 1.0 71 1
8 {} {0.282934359218 0.598065527536 0.430012488315} O4 1.0 72 1
16 {} {0.402887087185 0.468034188315 0.416068441806} 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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