30
Lattice="31.498 0.0 0.0 0.0 31.498 0.0 0.0 0.0 31.498" Properties=species:S:1:pos:R:3:masses:R:1:Z:I:1 pbc="T T T"
O       8.19603158      29.70154307      20.69059523       1.00000000        8 
H       8.62673524      29.00216148      21.19072047       1.00000000        1 
H       7.24205166      29.53246180      20.90597855       1.00000000        1 
O       4.49460711       0.32043545      19.39130273       1.00000000        8 
H       4.22381880      30.90602659      19.16388717       1.00000000        1 
H       4.32899063       0.32569562      20.35570849       1.00000000        1 
O       5.61070724      29.33761518      21.20221724       1.00000000        8 
H       5.01599350      29.14487891      20.44944654       1.00000000        1 
H       5.12125982      30.06219517      21.64148835       1.00000000        1 
O       7.99293248       0.92891067      21.02050528       1.00000000        8 
H       8.22318286      31.47941618      20.93993340       1.00000000        1 
H       7.70819056       1.12604090      20.10548838       1.00000000        1 
O       4.28470444       0.07397494      22.13175472       1.00000000        8 
H       5.02471845       0.64493730      22.46330267       1.00000000        1 
H       3.60708796       0.25310407      22.79003142       1.00000000        1 
O       4.00563216      29.13609097      18.96658370       1.00000000        8 
H       4.65253808      28.90335225      18.25183108       1.00000000        1 
H       3.24684534      28.60629461      18.70555977       1.00000000        1 
O       6.30882891       1.59141125      22.97851545       1.00000000        8 
H       6.81991546       2.20331030      23.51234356       1.00000000        1 
H       6.96045954       1.36910152      22.26700713       1.00000000        1 
O       6.86042189       1.17319971      18.52309186       1.00000000        8 
H       5.95939010       0.88633482      18.82452772       1.00000000        1 
H       6.63965241       1.92383799      17.96403385       1.00000000        1 
O       5.78495418      28.54566096      17.06851422       1.00000000        8 
H       6.52903143      29.11536529      17.38793543       1.00000000        1 
H       6.17795472      28.14891215      16.28827726       1.00000000        1 
O       7.72856977      30.11004063      18.00869802       1.00000000        8 
H       8.04543965      29.92133611      18.91495847       1.00000000        1 
H       7.53047884      31.06556396      18.07972601       1.00000000        1 
30
Lattice="31.498 0.0 0.0 0.0 31.498 0.0 0.0 0.0 31.498" Properties=species:S:1:pos:R:3:masses:R:1:Z:I:1 pbc="T T T"
O      22.64945585      24.90316925       3.18366035       1.00000000        8 
H      23.27862840      24.48537977       2.55307039       1.00000000        1 
H      23.26108401      25.17767432       3.88675871       1.00000000        1 
O      26.15011207      23.56425226       4.25780515       1.00000000        8 
H      26.97658809      24.01054742       4.46562895       1.00000000        1 
H      25.49246533      24.12926339       4.72999166       1.00000000        1 
O      24.61127728      23.49401172       1.96193168       1.00000000        8 
H      24.44827513      22.53703949       1.84546152       1.00000000        1 
H      25.30543020      23.49073593       2.64659740       1.00000000        1 
O      23.00106802      20.64167883       6.07397983       1.00000000        8 
H      23.21723880      19.92320945       6.67571762       1.00000000        1 
H      23.85630172      20.75006345       5.58324099       1.00000000        1 
O      24.27689451      25.05565106       5.52024499       1.00000000        8 
H      23.60271132      24.39365760       5.82653154       1.00000000        1 
H      24.17414804      25.73988212       6.18894753       1.00000000        1 
O      24.04651814      20.80354706       2.06782480       1.00000000        8 
H      23.18322096      20.82591064       2.55533825       1.00000000        1 
H      23.85951451      20.15446777       1.38318427       1.00000000        1 
O      22.39624343      23.31226826       6.21565783       1.00000000        8 
H      21.64791394      23.30574818       5.58720973       1.00000000        1 
H      22.56478922      22.35220922       6.31386859       1.00000000        1 
O      25.17846177      21.01111888       4.58607730       1.00000000        8 
H      25.64226982      21.87000634       4.51284445       1.00000000        1 
H      24.94682547      20.84314004       3.65131116       1.00000000        1 
O      21.84042972      20.90263976       3.56179384       1.00000000        8 
H      21.30307384      21.71355577       3.67484016       1.00000000        1 
H      22.07512132      20.70262746       4.48811852       1.00000000        1 
O      20.67301934      23.34417574       4.04361875       1.00000000        8 
H      21.36017971      23.94906333       3.66066606       1.00000000        1 
H      19.86292228      23.76738286       3.74404127       1.00000000        1 
33
Lattice="32.5 0.0 0.0 0.0 32.5 0.0 0.0 0.0 32.5" Properties=species:S:1:pos:R:3:masses:R:1:Z:I:1 pbc="T T T"
O      31.87489500      23.44904250      26.65825500       1.00000000        8 
H       0.01109927      23.59591000      25.92876000       1.00000000        1 
H      32.18341750      24.11340750      27.30750750       1.00000000        1 
O      30.27352250      26.72403500      24.06937000       1.00000000        8 
H      29.61036000      26.39344500      24.70871000       1.00000000        1 
H      30.55331500      27.55437750      24.50539000       1.00000000        1 
O      28.57981750      25.82869250      26.04771000       1.00000000        8 
H      28.81700250      24.87299750      26.16958500       1.00000000        1 
H      27.62126250      25.78722250      26.10985000       1.00000000        1 
O      31.96739000      25.12168750      22.77317250       1.00000000        8 
H      31.35057250      25.71052250      23.27698750       1.00000000        1 
H      31.63368000      25.23556750      21.88114500       1.00000000        1 
O      30.56699750      27.08205500      27.47530500       1.00000000        8 
H      29.79174250      26.65741000      27.05430000       1.00000000        1 
H      30.73411250      27.81772500      26.85130500       1.00000000        1 
O       1.25759075      28.85002250      25.44126000       1.00000000        8 
H       1.43059150      27.91061000      25.70340500       1.00000000        1 
H       2.15151300      29.16368000      25.29049250       1.00000000        1 
O       0.10032588      25.56297250      28.25452500       1.00000000        8 
H       0.12503530      25.70795500      29.20476000       1.00000000        1 
H      31.83531000      26.14004250      27.99342000       1.00000000        1 
O       1.09923450      24.12380750      24.62632250       1.00000000        8 
H       0.48723675      24.49996250      23.94148250       1.00000000        1 
H       1.66551125      23.57056000      24.08084250       1.00000000        1 
O       1.70621750      26.32288750      26.15996500       1.00000000        8 
H       1.58341625      25.53450250      25.59264500       1.00000000        1 
H       1.24397650      26.03705000      26.97405750       1.00000000        1 
O      29.22682750      23.26951250      26.41398500       1.00000000        8 
H      30.21170750      23.32928000      26.50121500       1.00000000        1 
H      29.09630750      22.32145500      26.47992750       1.00000000        1 
O      31.09437500      28.92594250      25.50512250       1.00000000        8 
H      30.93372750      29.86727250      25.39355000       1.00000000        1 
H      32.08543000      28.89909750      25.46609000       1.00000000        1 
33
Lattice="32.5 0.0 0.0 0.0 32.5 0.0 0.0 0.0 32.5" Properties=species:S:1:pos:R:3:masses:R:1:Z:I:1 pbc="T T T"
O       9.49484250       4.62822750      11.03888500       1.00000000        8 
H       8.91007000       5.18001250      10.48008000       1.00000000        1 
H       8.89924750       4.42864500      11.78680750       1.00000000        1 
O       5.71197250       1.65268350       9.20757500       1.00000000        8 
H       5.88347500       2.46374700       9.75708500       1.00000000        1 
H       4.76687250       1.74267275       9.05017750       1.00000000        1 
O       6.16950750       3.83847750      10.63400000       1.00000000        8 
H       6.58638500       4.63963500      10.25547250       1.00000000        1 
H       6.60835500       3.79908750      11.50851000       1.00000000        1 
O      10.80956500       2.37394950      10.48895250       1.00000000        8 
H      11.73536000       2.63238950      10.52223250       1.00000000        1 
H      10.36178000       3.24629825      10.63747750       1.00000000        1 
O       7.48969000       2.62131350       7.25591750       1.00000000        8 
H       6.81794750       2.20927850       7.82720250       1.00000000        1 
H       8.28486750       2.10454075       7.51809500       1.00000000        1 
O       7.57568500      32.40289000      10.09739250       1.00000000        8 
H       6.87124750       0.51381525       9.77301000       1.00000000        1 
H       7.14483250      31.54654750      10.01737750       1.00000000        1 
O       7.71199000       3.60529000      12.89629250       1.00000000        8 
H       8.09402750       2.71848200      12.66827250       1.00000000        1 
H       7.61445750       3.52969500      13.84997250       1.00000000        1 
O       8.81595000       1.32142075      12.09594750       1.00000000        8 
H       8.37729750       0.70779475      11.47155750       1.00000000        1 
H       9.62669500       1.54661975      11.59808000       1.00000000        1 
O       7.68459250       5.26513000       7.02279500       1.00000000        8 
H       7.59905250       4.28051000       7.09488000       1.00000000        1 
H       7.86418750       5.36289000       6.08536500       1.00000000        1 
O       9.41856500       1.15277500       8.45910000       1.00000000        8 
H      10.02498250       1.56817375       9.10451750       1.00000000        1 
H       8.90022250       0.56096950       9.03438250       1.00000000        1 
O       7.57737500       5.96670750       9.59000250       1.00000000        8 
H       7.64250500       5.70657750       8.63460000       1.00000000        1 
H       7.39290500       6.90696500       9.50781000       1.00000000        1 
36
Lattice="33.5 0.0 0.0 0.0 33.5 0.0 0.0 0.0 33.5" Properties=species:S:1:pos:R:3:masses:R:1:Z:I:1 pbc="T T T"
O      28.18515800       3.24600260      27.08877000       1.00000000        8 
H      27.39633350       3.03787715      26.55183200       1.00000000        1 
H      28.04060550       4.19889000      27.26776050       1.00000000        1 
O      27.45790650       7.02943900      23.24799500       1.00000000        8 
H      26.94518900       6.40915300      23.82855000       1.00000000        1 
H      26.74696950       7.54356350      22.85396800       1.00000000        1 
O      30.26714950       1.99581275      26.00015400       1.00000000        8 
H      30.59354000       1.44370595      26.71685300       1.00000000        1 
H      29.53906050       2.49107675      26.45769700       1.00000000        1 
O      26.18735200       5.44137150      24.96456850       1.00000000        8 
H      26.55464600       5.60712950      25.85422800       1.00000000        1 
H      26.09951500       4.46514800      24.97987800       1.00000000        1 
O      29.15103000       7.20899900      25.44137400       1.00000000        8 
H      28.60950250       7.31284900      24.63529700       1.00000000        1 
H      30.01968500       6.97580550      25.05160150       1.00000000        1 
O      31.52668250       3.69907000      24.26552400       1.00000000        8 
H      31.10645850       3.33734705      23.46149050       1.00000000        1 
H      31.18602100       3.08118595      24.94604300       1.00000000        1 
O      26.25505550       2.71154025      25.16560200       1.00000000        8 
H      27.02535450       2.37338120      24.63928350       1.00000000        1 
H      25.59748400       2.03274650      24.98718100       1.00000000        1 
O      28.42810000       1.79956975      23.92905000       1.00000000        8 
H      29.13769700       1.71326705      24.59452750       1.00000000        1 
H      28.92859000       2.17059230      23.17221800       1.00000000        1 
O      29.56713350       5.66394550      22.16004900       1.00000000        8 
H      30.24085200       6.05097100      22.75179300       1.00000000        1 
H      28.77134100       6.16781900      22.43160000       1.00000000        1 
O      31.39760700       6.35387800      24.13072000       1.00000000        8 
H      31.47921300       5.37202650      24.24910900       1.00000000        1 
H      32.31935950       6.62335200      24.18334850       1.00000000        1 
O      27.67977700       5.93171100      27.25432700       1.00000000        8 
H      28.28555750       6.40784650      26.62898250       1.00000000        1 
H      27.66423300       6.54244950      27.99715600       1.00000000        1 
O      29.98799400       3.03828585      22.05063800       1.00000000        8 
H      30.12363550       2.87461825      21.11260450       1.00000000        1 
H      29.77081350       4.00653300      22.04551250       1.00000000        1 
36
Lattice="33.5 0.0 0.0 0.0 33.5 0.0 0.0 0.0 33.5" Properties=species:S:1:pos:R:3:masses:R:1:Z:I:1 pbc="T T T"
O      17.67560500       9.02704400      17.89884900       1.00000000        8 
H      17.10097950       9.78143050      18.05810800       1.00000000        1 
H      18.44979000       9.25718900      18.47555150       1.00000000        1 
O      17.57731600       5.55731500      15.80282100       1.00000000        8 
H      18.43263800       5.06081150      15.89789400       1.00000000        1 
H      17.10329100       4.99036100      15.18745950       1.00000000        1 
O      19.70754750       9.62558850      19.51264450       1.00000000        8 
H      20.10331650       8.73281350      19.68235550       1.00000000        1 
H      20.36712900      10.19348050      19.91621900       1.00000000        1 
O      22.28068250       5.71905300      18.26902400       1.00000000        8 
H      21.84213400       4.85555700      18.38322550       1.00000000        1 
H      22.35237250       5.76953750      17.29538000       1.00000000        1 
O      19.87719150       4.27202050      16.10870950       1.00000000        8 
H      20.14073600       3.90794250      16.97823550       1.00000000        1 
H      20.71063800       4.70336650      15.82714200       1.00000000        1 
O      22.18011550       5.65399600      15.51730050       1.00000000        8 
H      22.89852300       5.52542300      14.89128600       1.00000000        1 
H      21.80481500       6.51417550      15.19472900       1.00000000        1 
O      20.78494100       7.23167850      19.94693850       1.00000000        8 
H      21.46542650       6.81624500      19.37006850       1.00000000        1 
H      20.21701550       6.46265250      20.12894400       1.00000000        1 
O      18.97393100       5.08660650      20.15986450       1.00000000        8 
H      18.38399600       5.53637750      19.49700000       1.00000000        1 
H      18.39233750       5.06312300      20.92617700       1.00000000        1 
O      20.61827850       3.55555600      18.65889700       1.00000000        8 
H      20.68836050       2.73791815      19.16045900       1.00000000        1 
H      20.01246450       4.08894300      19.22799500       1.00000000        1 
O      17.41718600       6.34181800      18.42469850       1.00000000        8 
H      17.43319900       7.31147550      18.28600850       1.00000000        1 
H      17.35718750       6.02755450      17.49869150       1.00000000        1 
O      18.67276600       8.06415350      15.52346450       1.00000000        8 
H      18.20989650       7.20243300      15.54614400       1.00000000        1 
H      18.31759900       8.48652150      16.33192000       1.00000000        1 
O      21.16355800       7.92965100      14.57467750       1.00000000        8 
H      21.23916750       8.79612850      14.17009800       1.00000000        1 
H      20.23805350       7.96804200      14.92451800       1.00000000        1 
39
Lattice="34.4 0.0 0.0 0.0 34.4 0.0 0.0 0.0 34.4" Properties=species:S:1:pos:R:3:masses:R:1:Z:I:1 pbc="T T T"
O       3.79734720       4.77778160      21.76082080       1.00000000        8 
H       4.72387680       4.59786960      22.01283520       1.00000000        1 
H       3.47161360       5.22195440      22.57200720       1.00000000        1 
O       1.69813536       4.01303520      25.59229280       1.00000000        8 
H       2.12675592       3.54316560      26.33615840       1.00000000        1 
H       1.11195248       3.30973064      25.24330480       1.00000000        1 
O       3.00191600       2.56132768      27.54569680       1.00000000        8 
H       2.87429888       2.50873008      28.49733840       1.00000000        1 
H       3.90763360       2.96417232      27.50341920       1.00000000        1 
O       2.85632144       2.59936376      20.55836880       1.00000000        8 
H       3.13514720       3.44584800      20.99511120       1.00000000        1 
H       2.66104296       2.90696856      19.66830320       1.00000000        1 
O       5.39574320       3.72920080      27.49395920       1.00000000        8 
H       6.26196960       3.96198560      27.83393440       1.00000000        1 
H       5.43544080       4.13322880      26.59013360       1.00000000        1 
O       1.42368528       1.10992976      22.34796000       1.00000000        8 
H       1.83578696       1.64284424      21.63557040       1.00000000        1 
H       2.15973520       0.51064392      22.57930000       1.00000000        1 
O       5.03034640       1.54548192      21.93017200       1.00000000        8 
H       4.29260400       1.78326160      21.33622160       1.00000000        1 
H       4.61734000       0.83341224      22.46264960       1.00000000        1 
O       6.24404720       3.81031600      22.62986800       1.00000000        8 
H       5.83798960       2.92775304      22.42876560       1.00000000        1 
H       7.13142960       3.68788640      22.28029520       1.00000000        1 
O       5.51555840       4.82325840      25.06865600       1.00000000        8 
H       4.69532480       5.26031040      24.76363120       1.00000000        1 
H       5.86179440       4.46917920      24.22296640       1.00000000        1 
O       2.54541424       0.63017704      25.64929360       1.00000000        8 
H       1.67300960       0.99851160      25.40835600       1.00000000        1 
H       2.80123328       1.23470544      26.37626880       1.00000000        1 
O       3.59173840      34.11637200      23.37531600       1.00000000        8 
H       3.81244880      33.20848720      23.60342240       1.00000000        1 
H       3.27929008       0.05927946      24.25237840       1.00000000        1 
O       0.28929712       1.86393304      24.63022800       1.00000000        8 
H      33.75355520       1.69518384      24.48647040       1.00000000        1 
H       0.66386496       1.62705464      23.74208880       1.00000000        1 
O       3.08610312       5.79633120      24.19847360       1.00000000        8 
H       2.60999680       6.59826400      24.43349440       1.00000000        1 
H       2.55690040       5.11538320      24.69173520       1.00000000        1 
39
Lattice="34.4 0.0 0.0 0.0 34.4 0.0 0.0 0.0 34.4" Properties=species:S:1:pos:R:3:masses:R:1:Z:I:1 pbc="T T T"
O       9.95529120       5.66316880      20.67873440       1.00000000        8 
H      10.68553440       5.31634800      21.25713600       1.00000000        1 
H      10.46000800       6.07596880      19.97105760       1.00000000        1 
O       9.54269760      -0.00246511      23.04782800       1.00000000        8 
H       9.55504720      33.48750560      23.35987040       1.00000000        1 
H      10.36434160       0.36196368      23.46527200       1.00000000        1 
O      11.80178000       4.60344240      22.24943840       1.00000000        8 
H      11.45881200       4.38125280      23.13981360       1.00000000        1 
H      12.28028400       3.78028480      22.02315520       1.00000000        1 
O      11.68368480       1.26846216      24.01477760       1.00000000        8 
H      11.47301920       2.12997232      24.42283040       1.00000000        1 
H      12.24688160       1.54329408      23.26540800       1.00000000        1 
O       6.66730480       4.31929840      24.53390800       1.00000000        8 
H       7.17556480       3.49679440      24.37556480       1.00000000        1 
H       7.33136240       4.85772720      25.00130080       1.00000000        1 
O       8.36126400       2.40378256      23.59172640       1.00000000        8 
H       8.31712880       2.72341704      22.66351120       1.00000000        1 
H       8.61052640       1.46514416      23.45508960       1.00000000        1 
O      12.68833680       2.09968312      21.56952240       1.00000000        8 
H      11.80019760       1.86805416      21.19507840       1.00000000        1 
H      13.27926000       1.72824224      20.90780400       1.00000000        1 
O       6.17180720       5.01713680      22.00120800       1.00000000        8 
H       5.22002800       5.10451280      21.89064640       1.00000000        1 
H       6.23637600       4.76071920      22.95567040       1.00000000        1 
O       8.34041760       6.63252640      22.66949680       1.00000000        8 
H       8.94434400       6.43469200      21.92514960       1.00000000        1 
H       7.50931360       6.24139840      22.34101120       1.00000000        1 
O      10.52492080       3.75985120      24.53256640       1.00000000        8 
H       9.72697840       3.24741160      24.27800640       1.00000000        1 
H      10.09598720       4.54207280      24.93769520       1.00000000        1 
O       8.90437120       5.90200800      25.17357600       1.00000000        8 
H       9.01816640       6.72588800      25.65651760       1.00000000        1 
H       8.73350640       6.23537840      24.25592160       1.00000000        1 
O       8.30732480       3.50405280      21.09755440       1.00000000        8 
H       8.88765280       4.25397280      20.84161840       1.00000000        1 
H       7.46012160       3.97963280      21.22927200       1.00000000        1 
O      10.20844080       1.49204496      20.78994960       1.00000000        8 
H       9.84328480       0.84424480      21.42235920       1.00000000        1 
H       9.47720000       2.13768824      20.72293840       1.00000000        1 
39
Lattice="34.4 0.0 0.0 0.0 34.4 0.0 0.0 0.0 34.4" Properties=species:S:1:pos:R:3:masses:R:1:Z:I:1 pbc="T T T"
O      19.37941200       7.54020480      16.44777520       1.00000000        8 
H      19.88062000       6.76310880      16.77385280       1.00000000        1 
H      19.83036160       7.70683840      15.59341680       1.00000000        1 
O      21.83980320      10.40262880      15.92850720       1.00000000        8 
H      21.38737440      10.22670720      16.78145520       1.00000000        1 
H      22.73124480      10.03630320      16.11093040       1.00000000        1 
O      22.69116880       6.83304400      15.22248160       1.00000000        8 
H      23.31487520       7.52761440      15.50435520       1.00000000        1 
H      22.08356160       7.33913680      14.64621280       1.00000000        1 
O      20.07112720      12.24836080      14.92333920       1.00000000        8 
H      20.83432560      11.71123920      15.21997040       1.00000000        1 
H      19.65007120      11.64268000      14.28353360       1.00000000        1 
O      18.63805760      13.31176800      16.90605200       1.00000000        8 
H      18.72488320      14.25694240      16.76408320       1.00000000        1 
H      19.16981280      12.95603760      16.15062800       1.00000000        1 
O      17.97310560      11.01904240      18.08838000       1.00000000        8 
H      17.36990160      11.31037600      18.77896000       1.00000000        1 
H      18.21194480      11.88619760      17.66897520       1.00000000        1 
O      20.28399440       9.53726240      18.03960080       1.00000000        8 
H      19.84945360       8.80942720      17.54375920       1.00000000        1 
H      19.51161120      10.11700560      18.21314880       1.00000000        1 
O      21.30883920       5.72821920      17.21190240       1.00000000        8 
H      21.49298240       4.78424880      17.23453760       1.00000000        1 
H      21.87877840       6.02574480      16.45809520       1.00000000        1 
O      17.56962800       9.51858320      15.78925600       1.00000000        8 
H      17.57454720      10.04545360      16.61289520       1.00000000        1 
H      17.99095920       8.68913040      16.08898320       1.00000000        1 
O      18.73055920      10.26482240      13.51032480       1.00000000        8 
H      18.22212720      10.01435600      14.32405680       1.00000000        1 
H      18.02425840      10.34707280      12.86250400       1.00000000        1 
O      22.46309680       7.92954400      18.53919200       1.00000000        8 
H      22.01981840       7.08949600      18.31944480       1.00000000        1 
H      21.70093040       8.53880240      18.61521600       1.00000000        1 
O      24.03232160       8.88331840      16.61151920       1.00000000        8 
H      24.92806320       8.97351520      16.95056560       1.00000000        1 
H      23.55622560       8.51396560      17.39786880       1.00000000        1 
O      20.76043440       8.55531440      14.27114960       1.00000000        8 
H      20.09211120       9.05366720      13.75776400       1.00000000        1 
H      21.18754480       9.29402000      14.75811600       1.00000000        1 
42
Lattice="35.2365 0.0 0.0 0.0 35.2365 0.0 0.0 0.0 35.2365" Properties=species:S:1:pos:R:3:masses:R:1 pbc="T T T"
O      10.72658962       3.37347556      18.33813169       1.00000000 
H      10.55319080       2.39812572      18.41903470       1.00000000 
H      10.54462833       3.50624317      17.40242644       1.00000000 
O      12.85885594       3.37934244      20.05851857       1.00000000 
H      12.14344929       3.38211555      19.38521953       1.00000000 
H      12.83908827       4.31826831      20.34132672       1.00000000 
O       9.48097935      34.63385014      20.68971000       1.00000000 
H       9.52802007       0.15822845      21.32734970       1.00000000 
H       8.64372487      34.23497296      20.94471655       1.00000000 
O      10.41284382       0.74266914      18.47125519       1.00000000 
H      11.16982955       0.15661602      18.26533309       1.00000000 
H       9.98641170       0.24622350      19.19955841       1.00000000 
O       9.80578940       4.99082739      20.35126341       1.00000000 
H      10.65280439       5.45598442      20.48671252       1.00000000 
H      10.02161296       4.42810048      19.57880886       1.00000000 
O      12.70585906      34.49406695      18.18717853       1.00000000 
H      13.26072823      34.17771365      17.46817775       1.00000000 
H      13.30033405      35.16426517      18.61322305       1.00000000 
O      12.29010360       2.18662215      22.45160547       1.00000000 
H      12.52854899       2.57873040      21.58337811       1.00000000 
H      12.89980076       1.41722965      22.47278260       1.00000000 
O      11.50404776       4.65657395      23.34830392       1.00000000 
H      11.85436904       3.74585137      23.26711902       1.00000000 
H      10.54374742       4.48430270      23.35876916       1.00000000 
O      13.86528086      -0.01354149      22.09127702       1.00000000 
H      13.19998050      34.62285635      21.66512679       1.00000000 
H      14.33392631      34.60798655      22.66365873       1.00000000 
O      12.33781382       5.86448117      21.11945435       1.00000000 
H      12.78500024       6.67950141      21.36727265       1.00000000 
H      12.07942457       5.50461079      22.00596945       1.00000000 
O      12.08002359      33.74906163      20.77783648       1.00000000 
H      12.25736889      33.81178260      19.81929797       1.00000000 
H      11.11996991      33.94141768      20.80236109       1.00000000 
O      14.17483351       1.03068877      19.52359326       1.00000000 
H      14.27705460       0.73954014      20.44946754       1.00000000 
H      13.84329328       1.94470244      19.64702672       1.00000000 
O       9.66279969       1.44501010      22.36552270       1.00000000 
H      10.61083772       1.66198238      22.48997802       1.00000000 
H       9.25719233       2.31746232      22.54477077       1.00000000 
O       8.86409394       4.06213419      22.66372920       1.00000000 
H       9.14306131       4.40815662      21.77746075       1.00000000 
H       8.01253344       4.49402797      22.77690884       1.00000000 
42
Lattice="35.2365 0.0 0.0 0.0 35.2365 0.0 0.0 0.0 35.2365" Properties=species:S:1:pos:R:3:masses:R:1 pbc="T T T"
O      15.66410418      13.11713949      11.56275177       1.00000000 
H      16.33483096      12.41477034      11.76328269       1.00000000 
H      16.23017856      13.86728934      11.35700584       1.00000000 
O      14.95042411       8.60711415      12.94169696       1.00000000 
H      15.64659164       8.86564435      13.58310697       1.00000000 
H      15.43154328       8.73872247      12.09619714       1.00000000 
O      12.67178537       9.61864835       8.58125055       1.00000000 
H      13.19599878      10.31784622       9.02336292       1.00000000 
H      13.30343487       8.87392492       8.58903782       1.00000000 
O      10.22076966       9.27907420       9.57978249       1.00000000 
H      11.11306355       9.40486851       9.17022865       1.00000000 
H       9.64687279       9.51149415       8.84651093       1.00000000 
O      14.13092883      11.23491137      10.25544238       1.00000000 
H      13.59205704      11.04555042      11.05545187       1.00000000 
H      14.59016614      12.05088300      10.54427597       1.00000000 
O      17.29530748      11.06866556      12.05983307       1.00000000 
H      17.08314851      10.34342792      11.44012875       1.00000000 
H      17.32307384      10.59152812      12.91280303       1.00000000 
O      16.98698810       9.67766949      14.43914250       1.00000000 
H      17.62501541       9.33668588      15.07336426       1.00000000 
H      16.54025976      10.37972151      14.97984659       1.00000000 
O      14.22536265      12.52118457      13.85668315       1.00000000 
H      14.65158336      12.88644612      13.05716697       1.00000000 
H      13.61422080      11.86599708      13.46147057       1.00000000 
O      10.95199751       8.64862274      12.06321577       1.00000000 
H      10.65389672       8.88375591      11.14629157       1.00000000 
H      10.11051465       8.44252445      12.48164921       1.00000000 
O      15.75547243      11.58625451      15.83218229       1.00000000 
H      15.17706528      11.96462405      15.12350580       1.00000000 
H      15.49634321      12.12026367      16.58634910       1.00000000 
O      13.17249603       7.11724445      11.44456854       1.00000000 
H      13.76376450       7.45022938      12.14806527       1.00000000 
H      12.32502297       7.53719306      11.69369060       1.00000000 
O      15.96400203       9.22829840      10.48328159       1.00000000 
H      15.62530880       8.54707115       9.86653713       1.00000000 
H      15.37009083       9.97679214      10.25625282       1.00000000 
O      14.36119936       7.47094844       9.08576676       1.00000000 
H      14.38346883       6.60680851       8.66377444       1.00000000 
H      13.88719796       7.26358164       9.93179513       1.00000000 
O      12.96389595      10.44092731      12.58478645       1.00000000 
H      12.15976379       9.88863041      12.47484857       1.00000000 
H      13.61760350       9.75621165      12.84807358       1.00000000 
42
Lattice="35.2365 0.0 0.0 0.0 35.2365 0.0 0.0 0.0 35.2365" Properties=species:S:1:pos:R:3:masses:R:1 pbc="T T T"
O      13.67525041      23.40013681      21.66695909       1.00000000 
H      14.12779278      22.76425893      21.05331544       1.00000000 
H      12.74927043      23.22367242      21.47763337       1.00000000 
O      17.54340767      24.63478854      19.21411109       1.00000000 
H      16.74706277      24.97418650      19.69184755       1.00000000 
H      17.16845608      23.84559665      18.76643135       1.00000000 
O      16.83684538      22.21929122      18.09006674       1.00000000 
H      17.68167570      21.80064637      18.40279067       1.00000000 
H      16.78987512      21.88753958      17.18836470       1.00000000 
O      17.24513070      21.52742255      21.87372687       1.00000000 
H      17.93284147      20.83661096      21.77925781       1.00000000 
H      17.79732189      22.33564215      21.80646039       1.00000000 
O      19.54290287      20.04350782      21.47019847       1.00000000 
H      20.01401487      19.33757978      21.92274084       1.00000000 
H      20.12867444      20.82286873      21.64550006       1.00000000 
O      16.96651570      25.30826376      23.32335648       1.00000000 
H      16.48173193      24.47611858      23.55782015       1.00000000 
H      17.01806670      25.74970663      24.17639691       1.00000000 
O      15.62615447      23.03304295      23.58886351       1.00000000 
H      16.09888736      22.30910906      23.13438313       1.00000000 
H      14.81028855      23.10101416      23.05369154       1.00000000 
O      15.12315344      21.76569176      20.17874551       1.00000000 
H      15.85977247      21.52826822      20.78181821       1.00000000 
H      15.61530163      21.90448833      19.34402806       1.00000000 
O      18.63700769      23.89076984      21.63859370       1.00000000 
H      18.34845599      24.23348004      20.76670175       1.00000000 
H      18.17470481      24.50769048      22.24529576       1.00000000 
O      15.57386351      25.29628335      20.90986765       1.00000000 
H      15.98891424      25.49462961      21.77037821       1.00000000 
H      14.80584875      24.75695348      21.18094204       1.00000000 
O      20.03300734      25.14346265      18.35307197       1.00000000 
H      19.98808081      26.06563709      18.08967913       1.00000000 
H      19.10350371      24.97816823      18.64172938       1.00000000 
O      20.87766149      22.32926434      21.64373823       1.00000000 
H      20.17257912      22.99833500      21.77650936       1.00000000 
H      21.20095637      22.58053582      20.75496799       1.00000000 
O      21.30779344      22.88913709      18.99483435       1.00000000 
H      22.09582253      22.94537454      18.44627251       1.00000000 
H      20.85317212      23.73858339      18.76104017       1.00000000 
O      19.12017058      21.17696032      18.94987257       1.00000000 
H      19.94357711      21.70578971      18.94190912       1.00000000 
H      19.24423829      20.63329636      19.75189055       1.00000000 
45
Lattice="36.1 0.0 0.0 0.0 36.1 0.0 0.0 0.0 36.1" Properties=species:S:1:pos:R:3:masses:R:1 pbc="T T T"
O      18.52074400       3.99778620      23.68650960       1.00000000 
H      18.82654710       4.80527100      23.23446540       1.00000000 
H      18.57724050       3.33610930      22.97115200       1.00000000 
O      18.77607930       6.26941480      22.08865140       1.00000000 
H      19.03758770       7.11382990      21.67584790       1.00000000 
H      18.62839420       5.70820420      21.29499290       1.00000000 
O      15.40433930       6.86152700      18.15335430       1.00000000 
H      14.84215400       7.25465600      17.47875360       1.00000000 
H      15.15553810       7.39230530      18.95354690       1.00000000 
O      14.81233540       8.04694270      20.45357410       1.00000000 
H      14.49425830       7.34476160      21.05691340       1.00000000 
H      15.40809370       8.55068210      21.04196800       1.00000000 
O      14.47624440       5.81242490      22.02688430       1.00000000 
H      14.15044190       5.01898300      22.50174370       1.00000000 
H      15.15192810       6.13851620      22.66249700       1.00000000 
O      16.75274650       9.22109520      22.07052920       1.00000000 
H      16.86039670      10.14778220      22.30745350       1.00000000 
H      17.57304680       9.05063100      21.55025600       1.00000000 
O      15.66848300       2.38027155      21.37722870       1.00000000 
H      15.04720200       2.64224203      22.08608830       1.00000000 
H      15.44719000       3.02954449      20.68067920       1.00000000 
O      18.97412390       8.65472230      20.60970660       1.00000000 
H      19.73825260       9.08416790      20.21101820       1.00000000 
H      18.64521680       8.11022600      19.84604720       1.00000000 
O      18.32136370       2.27557072      21.50986010       1.00000000 
H      17.33092410       2.22103084      21.50480610       1.00000000 
H      18.56287270       1.34509683      21.47173850       1.00000000 
O      16.11226030       4.47979340      24.84214280       1.00000000 
H      17.01519350       4.16279930      24.61557920       1.00000000 
H      16.21853870       5.42990930      24.64749160       1.00000000 
O      14.12690470       3.45253902      23.42041650       1.00000000 
H      13.53464810       3.02409339      24.04602950       1.00000000 
H      14.85554710       3.75775730      24.02202300       1.00000000 
O      18.11230860       7.00682950      18.72763310       1.00000000 
H      18.25504800       6.07931220      19.00686660       1.00000000 
H      17.20634300       6.95459280      18.36175960       1.00000000 
O      18.15209080       4.59253370      20.03799090       1.00000000 
H      18.38529680       3.72681960      20.43642660       1.00000000 
H      17.18406930       4.47607510      19.91200190       1.00000000 
O      16.51477530       6.86683370      23.48806790       1.00000000 
H      17.37828730       6.58518150      23.11320550       1.00000000 
H      16.50354820       7.79868300      23.19042340       1.00000000 
O      15.44253310       4.62040290      19.77864850       1.00000000 
H      15.01214890       5.10305990      20.51905950       1.00000000 
H      15.34322200       5.27023900      19.05282190       1.00000000 
45
Lattice="36.1 0.0 0.0 0.0 36.1 0.0 0.0 0.0 36.1" Properties=species:S:1:pos:R:3:masses:R:1 pbc="T T T"
O      27.24586130      21.31098520      25.90250810       1.00000000 
H      27.39979170      21.98284230      25.20321500       1.00000000 
H      26.37895590      20.95384790      25.60970100       1.00000000 
O      27.06792440      22.68805580      28.25644470       1.00000000 
H      27.16734380      22.20193320      27.40834740       1.00000000 
H      27.60678910      22.12276590      28.85180590       1.00000000 
O      28.12771210      25.55977470      25.12541950       1.00000000 
H      27.62335900      25.49367560      25.97532180       1.00000000 
H      28.63141540      26.36321630      25.27223820       1.00000000 
O      27.27531890      23.29460800      24.01021830       1.00000000 
H      27.64487460      23.36623040      23.12497410       1.00000000 
H      27.61025470      24.13447450      24.41887030       1.00000000 
O      28.18355880      19.27386220      27.47939220       1.00000000 
H      28.45687190      19.82839430      28.23496520       1.00000000 
H      27.97277090      19.95882360      26.81056750       1.00000000 
O      23.73001010      20.34285540      29.80358240       1.00000000 
H      22.94599030      20.52328320      30.33057020       1.00000000 
H      23.97585110      21.26105890      29.51232760       1.00000000 
O      24.44092740      22.76220520      28.99089920       1.00000000 
H      24.16389600      23.50442120      28.41658430       1.00000000 
H      25.40526670      22.75808980      28.81267350       1.00000000 
O      28.35095450      20.82294930      29.78426890       1.00000000 
H      28.87974730      20.85713600      30.58713290       1.00000000 
H      27.56689860      20.29783870      30.09054130       1.00000000 
O      26.31393980      17.56098940      28.29214760       1.00000000 
H      26.66725050      16.68375940      28.11745970       1.00000000 
H      27.03904440      18.13801180      27.93793440       1.00000000 
O      24.74756080      20.48075740      25.14899280       1.00000000 
H      24.31468570      19.89341040      24.52164700       1.00000000 
H      24.52374080      20.02560860      26.00358810       1.00000000 
O      26.74760910      25.25620980      27.38170560       1.00000000 
H      25.77132070      25.22646340      27.38387160       1.00000000 
H      26.95532850      24.40276970      27.81761310       1.00000000 
O      24.04357470      24.71817540      27.09662390       1.00000000 
H      23.30572680      25.24480220      26.77656130       1.00000000 
H      24.24837000      24.16606200      26.29758650       1.00000000 
O      24.25540950      19.13642950      27.38257200       1.00000000 
H      24.90380160      18.47301980      27.69617270       1.00000000 
H      23.96036420      19.52407130      28.23189670       1.00000000 
O      26.22080180      19.34992490      30.40089300       1.00000000 
H      26.18730100      18.58200570      29.79802300       1.00000000 
H      25.30415060      19.68648520      30.32483030       1.00000000 
O      24.68312230      23.22002540      24.99715620       1.00000000 
H      24.59023700      22.24546980      25.02867150       1.00000000 
H      25.55183270      23.30825380      24.55760260       1.00000000 
48
Lattice="36.8 0.0 0.0 0.0 36.8 0.0 0.0 0.0 36.8" Properties=species:S:1:pos:R:3:masses:R:1 pbc="T T T"
O      36.09881280      18.68906400      10.48192800       1.00000000 
H      35.57835040      18.88579680       9.67656000       1.00000000 
H      36.61485920      19.52674240      10.55265760       1.00000000 
O      33.81463680      21.21748160      13.05656640       1.00000000 
H      33.92684000      20.24816960      12.96427200       1.00000000 
H      32.97081280      21.35242720      12.58869120       1.00000000 
O      34.78405920      14.70347680       8.75354240       1.00000000 
H      35.38106560      14.03036800       8.41325280       1.00000000 
H      35.36108320      15.15298880       9.42403840       1.00000000 
O      32.23021280      19.14954240      10.36383680       1.00000000 
H      31.93573920      20.04790400      10.63840160       1.00000000 
H      32.81168960      18.91869600      11.12423520       1.00000000 
O      34.25660480      15.91769280      12.73894560       1.00000000 
H      33.66868800      15.56448640      12.02233920       1.00000000 
H      34.08158400      15.29518400      13.45117280       1.00000000 
O      34.07061760      18.60092800      12.28641600       1.00000000 
H      34.88798240      18.63334880      11.73971520       1.00000000 
H      34.11312160      17.67228000      12.60613440       1.00000000 
O      36.14161120      15.96391360      10.66346240       1.00000000 
H      35.67907200      15.92932160      11.52046080       1.00000000 
H      36.31733120      16.92601280      10.58467360       1.00000000 
O       0.15190083      21.24655360      10.40523680       1.00000000 
H      36.63848480      21.89496960      11.06656960       1.00000000 
H      36.53986080      21.58636480       9.58927040       1.00000000 
O      35.65883200      22.92478080      12.16192160       1.00000000 
H      35.96953440      23.40524160      12.93516320       1.00000000 
H      35.01755520      22.28931840      12.57168960       1.00000000 
O      31.76800480      21.69429920      11.20144160       1.00000000 
H      32.47887040      22.21954560      10.74891200       1.00000000 
H      31.04606240      22.33042400      11.21078880       1.00000000 
O      34.27585120      19.35087520       8.50072640       1.00000000 
H      33.48005120      19.34984480       9.07208320       1.00000000 
H      34.12199040      18.50811840       8.00793760       1.00000000 
O      33.57179360      16.90691360       7.64339680       1.00000000 
H      34.03440640      16.07968640       7.88690240       1.00000000 
H      32.69930240      16.76622720       8.05677120       1.00000000 
O      33.79270400      23.03113280      10.11930080       1.00000000 
H      34.49470080      23.18355840      10.78251040       1.00000000 
H      34.32115200      22.71987840       9.35577440       1.00000000 
O      35.34400800      21.80109280       8.21648320       1.00000000 
H      34.94958560      20.89537120       8.26505920       1.00000000 
H      35.52432800      21.88245760       7.27480800       1.00000000 
O      32.81614240      15.04052800      10.67785120       1.00000000 
H      33.40593600      14.75753600       9.95171360       1.00000000 
H      32.17387200      15.59705440      10.19234880       1.00000000 
O      31.32504320      16.86234880       9.25689280       1.00000000 
H      30.38340480      17.00896000       9.12452320       1.00000000 
H      31.60520160      17.71618240       9.66758080       1.00000000 
48
Lattice="36.8 0.0 0.0 0.0 36.8 0.0 0.0 0.0 36.8" Properties=species:S:1:pos:R:3:masses:R:1 pbc="T T T"
O      24.25900160      18.07023520      21.19808800       1.00000000 
H      23.78542240      17.35134720      20.70062560       1.00000000 
H      24.13428640      18.81425760      20.60178080       1.00000000 
O      23.48955040      17.33574400      23.73629440       1.00000000 
H      24.36597920      17.41280320      24.16659680       1.00000000 
H      23.69493120      17.67989760      22.84290080       1.00000000 
O      23.01490400      16.11814240      19.91365760       1.00000000 
H      22.11429760      15.81365920      19.68156000       1.00000000 
H      23.42791040      15.26324160      20.16003360       1.00000000 
O      21.00014080      10.48737440      20.69444320       1.00000000 
H      21.04010560       9.76697760      20.06181440       1.00000000 
H      21.35577600      11.23614400      20.15215840       1.00000000 
O      21.67961600      15.44459200      24.17296320       1.00000000 
H      22.33940320      16.15501600      23.95396640       1.00000000 
H      21.33200320      15.78447680      25.00320800       1.00000000 
O      25.67834080      13.42982880      24.12784640       1.00000000 
H      24.73795360      13.25918720      23.90914400       1.00000000 
H      26.05826400      13.54052320      23.23382720       1.00000000 
O      20.55997600      14.92523360      19.58933920       1.00000000 
H      19.68601280      15.19070880      19.28949280       1.00000000 
H      20.38502880      14.73243840      20.54720640       1.00000000 
O      26.04468480      17.44077120      24.74800000       1.00000000 
H      26.19663200      16.58664320      25.22912320       1.00000000 
H      26.49011200      18.06070400      25.33278880       1.00000000 
O      21.98409920      12.56127520      19.34649600       1.00000000 
H      21.46536640      13.38327680      19.24801920       1.00000000 
H      22.80893440      12.91352480      19.74231680       1.00000000 
O      26.57372160      14.09127200      21.59836160       1.00000000 
H      27.43237600      14.00446080      21.17361600       1.00000000 
H      26.54965440      15.06750240      21.78074240       1.00000000 
O      23.07120800      13.25374080      23.31600160       1.00000000 
H      22.31886880      12.62512320      23.26422400       1.00000000 
H      22.61474080      14.04173920      23.68525280       1.00000000 
O      20.77643360      11.78508960      23.01122400       1.00000000 
H      20.86041120      11.28725920      22.15698560       1.00000000 
H      20.31087680      11.13888160      23.55056480       1.00000000 
O      26.44205120      16.68788000      22.12990080       1.00000000 
H      26.40304320      16.99530720      23.05825440       1.00000000 
H      25.74240960      17.24046880      21.72480640       1.00000000 
O      23.98922080      13.72746720      20.79509120       1.00000000 
H      24.95481600      13.77468160      20.96694720       1.00000000 
H      23.66166400      13.52414720      21.69948800       1.00000000 
O      26.48783040      15.13322720      26.00633920       1.00000000 
H      26.77428160      14.53416000      26.69880480       1.00000000 
H      26.18607040      14.49033120      25.31534560       1.00000000 
O      20.17077920      14.34798880      22.15363680       1.00000000 
H      20.63037440      14.83349120      22.86939680       1.00000000 
H      20.26723200      13.42600160      22.46492800       1.00000000 
48
Lattice="36.8 0.0 0.0 0.0 36.8 0.0 0.0 0.0 36.8" Properties=species:S:1:pos:R:3:masses:R:1 pbc="T T T"
O      33.00389600      10.43743680       5.88439360       1.00000000 
H      33.92143040      10.08143360       5.87213920       1.00000000 
H      32.94619360      10.80440640       4.97616960       1.00000000 
O       0.06252614      12.50029760       5.13374720       1.00000000 
H       0.24746160      11.94748800       5.92270240       1.00000000 
H       0.52548192      13.32329280       5.41364800       1.00000000 
O      33.00890080      11.96883200       8.18122880       1.00000000 
H      32.93419680      11.51924640       7.31186560       1.00000000 
H      33.06917920      12.91054400       7.90533920       1.00000000 
O       1.09599232      14.58299360       6.51948800       1.00000000 
H       0.44876128      14.45699040       7.25453120       1.00000000 
H       1.53591424      15.39325600       6.78242400       1.00000000 
O      35.54342720       9.42687200       6.07671040       1.00000000 
H      35.26231200       8.85647200       6.83114720       1.00000000 
H      36.26161600       9.93209920       6.51466720       1.00000000 
O      33.54945600      14.47638400       7.26248000       1.00000000 
H      33.12095680      15.30714400       7.03432000       1.00000000 
H      33.81872160      14.14448480       6.36452320       1.00000000 
O      35.44454560      11.59262560       9.32427360       1.00000000 
H      34.53672640      11.69849920       8.96035840       1.00000000 
H      35.28045440      10.88599200       9.98406080       1.00000000 
O      34.48811360       9.52126400      10.87966240       1.00000000 
H      34.45149760       9.24198880      11.79958880       1.00000000 
H      33.54007200       9.74313120      10.69875360       1.00000000 
O      36.05152480      14.16111840       8.42123840       1.00000000 
H      35.91470240      13.33175680       8.91671360       1.00000000 
H      35.14219680      14.35711520       8.12017760       1.00000000 
O      31.84270880       8.72870240       7.64840160       1.00000000 
H      32.18009120       9.35783520       6.96863200       1.00000000 
H      31.21405440       8.20717280       7.14019360       1.00000000 
O      34.54324000       8.34638720       8.33071040       1.00000000 
H      33.57348640       8.31569600       8.23867360       1.00000000 
H      34.65014400       8.62654560       9.25865920       1.00000000 
O      34.27758080      13.44064800       4.94735520       1.00000000 
H      35.21425120      13.15103200       4.91949760       1.00000000 
H      33.86965280      12.83407360       4.29956480       1.00000000 
O       0.47537872      11.04850080       7.41803360       1.00000000 
H      36.64275360      11.27110400       8.14247840       1.00000000 
H       1.31912176      11.09288160       7.88046240       1.00000000 
O      33.34057920      11.40067680       3.31768928       1.00000000 
H      34.25476480      11.02027520       3.26153248       1.00000000 
H      33.03892960      11.31195200       2.40837968       1.00000000 
O      35.81828640      10.50128480       3.55374288       1.00000000 
H      36.37105920      11.22775360       3.90727680       1.00000000 
H      35.81942720       9.89139840       4.31848000       1.00000000 
O      32.06354560      10.14690080       9.99311360       1.00000000 
H      32.24232000      10.95708960       9.47290880       1.00000000 
H      31.76726880       9.54996800       9.27827360       1.00000000 
21
Lattice="28.0 0.0 0.0 0.0 28.0 0.0 0.0 0.0 28.0" Properties=species:S:1:pos:R:3:masses:R:1:Z:I:1 pbc="T T T"
O      26.19780800       1.01470600      22.92094000       1.00000000        8 
H      26.43023600       1.02374440      21.96412400       1.00000000        1 
H      26.73034000       0.29026480      23.25195600       1.00000000        1 
O      24.54552800       1.68752920      18.49674400       1.00000000        8 
H      24.14400800       0.91198800      18.09315200       1.00000000        1 
H      23.86490400       1.91502360      19.18291200       1.00000000        1 
O      22.79121600       2.27704960      20.41004000       1.00000000        8 
H      23.42331600       2.60005480      21.10085600       1.00000000        1 
H      21.95197200       2.40186520      20.85851600       1.00000000        1 
O      24.59080400       3.10774800      22.19319200       1.00000000        8 
H      25.32647600       3.58285200      21.76095600       1.00000000        1 
H      25.07881600       2.39451800      22.65858000       1.00000000        1 
O      26.63682000       4.14425200      20.60668400       1.00000000        8 
H      27.20242000       4.91699600      20.69096400       1.00000000        1 
H      26.29726400       4.24471600      19.68304800       1.00000000        1 
O      26.69511600       1.39468560      20.30280000       1.00000000        8 
H      26.03384000       1.37939760      19.58818400       1.00000000        1 
H      26.83864400       2.35590600      20.40648400       1.00000000        1 
O      25.71668400       4.10309200      18.09687600       1.00000000        8 
H      25.48498400       4.37273200      17.20546800       1.00000000        1 
H      25.28691200       3.22030800      18.16315200       1.00000000        1 
21
Lattice="28.0 0.0 0.0 0.0 28.0 0.0 0.0 0.0 28.0" Properties=species:S:1:pos:R:3:masses:R:1:Z:I:1 pbc="T T T"
O      26.30045600      25.01928800      12.21676400       1.00000000        8 
H      26.30364800      24.06496400      11.97086800       1.00000000        1 
H      26.75181600      25.01063600      13.06177600       1.00000000        1 
O      25.01410800      25.70610000       9.91922400       1.00000000        8 
H      25.45961600      25.63509200      10.79248800       1.00000000        1 
H      25.19392400      24.81998400       9.55614800       1.00000000        1 
O      23.08563600      22.91755200       7.61003600       1.00000000        8 
H      22.32227200      22.35825200       7.45206000       1.00000000        1 
H      22.71253600      23.80761600       7.39216800       1.00000000        1 
O      23.12366000      27.10209600       8.66756800       1.00000000        8 
H      23.22510400      27.95119600       9.10128800       1.00000000        1 
H      23.82674000      26.57480000       9.12548000       1.00000000        1 
O      26.22222400      22.48520400      11.32073600       1.00000000        8 
H      25.95177200      22.70984800      10.40082400       1.00000000        1 
H      26.08586400      21.53617200      11.34212800       1.00000000        1 
O      21.98196000      25.29329600       7.05908000       1.00000000        8 
H      22.39692000      25.94790800       7.67384800       1.00000000        1 
H      21.44875600      25.87144000       6.51050400       1.00000000        1 
O      25.44864000      23.16319600       8.81619200       1.00000000        8 
H      25.96686400      23.17988400       8.00522800       1.00000000        1 
H      24.53914400      23.02627600       8.44452000       1.00000000        1 
24
Lattice="29.2 0.0 0.0 0.0 29.2 0.0 0.0 0.0 29.2" Properties=species:S:1:pos:R:3:masses:R:1:Z:I:1 pbc="T T T"
O      10.41213600      14.19593040       0.86917012       1.00000000        8 
H      10.00351120      14.45633600       0.00529536       1.00000000        1 
H      11.35039040      14.24416880       0.66401384       1.00000000        1 
O       8.32857000      12.43706840       1.31738428       1.00000000        8 
H       9.18567760      12.89749400       1.21675816       1.00000000        1 
H       8.03899360      12.35379000       0.38932652       1.00000000        1 
O       7.31982680      16.78188240      28.95670560       1.00000000        8 
H       7.80405040      16.60417120       0.60229672       1.00000000        1 
H       7.30697880      17.74323400      28.93717080       1.00000000        1 
O       5.74769880      14.55202440       0.19497745       1.00000000        8 
H       6.12113760      15.43415640      29.19719680       1.00000000        1 
H       5.89910080      14.48454320       1.15654776       1.00000000        1 
O       6.75101080      14.01608760       2.76545900       1.00000000        8 
H       6.42986920      13.52617000       3.52809000       1.00000000        1 
H       7.29973720      13.33289520       2.30373984       1.00000000        1 
O       7.14281640      12.77377360      27.99117840       1.00000000        8 
H       6.51849120      13.37447600      28.47119720       1.00000000        1 
H       6.53887280      12.25392600      27.45284720       1.00000000        1 
O       9.01176240      14.80661920      27.89084720       1.00000000        8 
H       8.39213840      15.54748160      28.02981000       1.00000000        1 
H       8.39786160      14.06374200      27.72356040       1.00000000        1 
O       8.53758360      15.97207880       1.97934536       1.00000000        8 
H       7.92099640      15.37222320       2.44486636       1.00000000        1 
H       9.29529440      15.38188840       1.80726100       1.00000000        1 
27
Lattice="30.4 0.0 0.0 0.0 30.4 0.0 0.0 0.0 30.4" Properties=species:S:1:pos:R:3:masses:R:1:Z:I:1 pbc="T T T"
O       0.15583162      29.28185760       6.01406240       1.00000000        8 
H      30.27891680      28.36152800       6.04680320       1.00000000        1 
H       0.88267920      29.24437440       5.34067200       1.00000000        1 
O       0.73307472       2.83401872       6.26136640       1.00000000        8 
H       0.73085856       3.78410080       6.41002240       1.00000000        1 
H       1.45256064       2.74270320       5.58524000       1.00000000        1 
O       4.00407520       0.35008944       5.87166880       1.00000000        8 
H       3.27444480       0.41657728       6.53809760       1.00000000        1 
H       4.76854400       0.20141733       6.43574080       1.00000000        1 
O       2.02539392       0.86626320       2.29405088       1.00000000        8 
H       2.24555680       0.89555664       1.35835104       1.00000000        1 
H       1.04429776       1.00970864       2.26275408       1.00000000        1 
O       1.83700816       0.57387296       7.42279840       1.00000000        8 
H       1.16327424      30.32704000       7.13582240       1.00000000        1 
H       1.38109632       1.41616576       7.22957600       1.00000000        1 
O      29.41592160       1.14228912       4.92692800       1.00000000        8 
H      29.67410880       0.31242384       5.37590560       1.00000000        1 
H      29.89125600       1.80361376       5.46871680       1.00000000        1 
O       2.19074864      29.37330080       4.29324000       1.00000000        8 
H       2.97506256      29.73500000       4.74975680       1.00000000        1 
H       2.15617472      29.94232800       3.49770240       1.00000000        1 
O      29.78598080       1.24713568       2.28530784       1.00000000        8 
H      29.61498080       1.21445872       3.25964000       1.00000000        1 
H      28.89960800       1.39083040       1.94704096       1.00000000        1 
O       2.68799232       2.37161952       4.50780320       1.00000000        8 
H       3.32819200       1.74788752       4.90200000       1.00000000        1 
H       2.50606048       1.93808208       3.64939840       1.00000000        1 
