MIL-127-Fe                              
   1.00000000000000     
    21.4686660347940510   -0.0189805988630225   -0.0299237851896659
    -0.0266056327373150   21.5161354372660583    0.0230211459821572
     0.0198548476575166   -0.0370048873320382   21.4915200420548516
   Fe   C    H    N    O 
    24   192    72    24   104
Direct
  0.2615266370408535  0.2006648548117067  0.3179361262802004
  0.7398512022823788  0.7999549244944346  0.3182835831093279
  0.7384032124977520  0.1967587344820128  0.6791534295346106
  0.2603260815488308  0.8009234580304758  0.6810974533821603
  0.3182111976882578  0.2615472056994491  0.2000664204620707
  0.3171561209279077  0.7368462040954660  0.7996529637749278
  0.6810550415310265  0.7398841393818560  0.1989153693942024
  0.6805043450293617  0.2604877615331471  0.8009133115794139
  0.2003828907050768  0.3183147916144198  0.2614939196036684
  0.7999088576997514  0.3184598564408324  0.7389935356560590
  0.1978024516050688  0.6791840228966167  0.7400115544249642
  0.8005581984142988  0.6815982480921202  0.2599622348549330
  0.7008526113796349  0.7615356115521191  0.8177111124706069
  0.2994233213079797  0.2382186120424850  0.8178882924605725
  0.6989424783311204  0.2397943220823689  0.1821861847000143
  0.3004949207856722  0.7614381016395417  0.1819701248987225
  0.7614488627543169  0.8192568395722637  0.6982243937430080
  0.2399189960476754  0.8191444832575208  0.3010138334769041
  0.2382116544003283  0.1797318863945748  0.6982176239068231
  0.7616409707103999  0.1819039724055542  0.2998590461157700
  0.8183190242315243  0.7011031115256746  0.7600322501906899
  0.8192172223215736  0.3014402943550202  0.2400835759563174
  0.1816269672170948  0.6996936217709636  0.2400943054446727
  0.1824139804261480  0.2985637848564220  0.7602461604114232
  0.4568884612853359  0.2125500717563848  0.3281931802927193
  0.5442580828060198  0.7886728030031251  0.3282964248134799
  0.5418094157637359  0.2106218772928269  0.6711057632127431
  0.4565919051795070  0.7914420519875154  0.6713479435477353
  0.3282902510008604  0.4570381668781291  0.2117420021943024
  0.3279210556555700  0.5402188116508814  0.7879982453918464
  0.6715952774807552  0.5442446164330187  0.2113858812269213
  0.6719953601325168  0.4599689555751785  0.7879364581943550
  0.2118638224095344  0.3284355520624048  0.4568883379364515
  0.7850104482958691  0.3284998976202226  0.5416584847938009
  0.2142200169000457  0.6715588304392297  0.5435680971362431
  0.7894756450913312  0.6714935389195897  0.4553778170934453
  0.7126851358845421  0.9551407120703747  0.8293494812687281
  0.2866407351101844  0.0432670672613601  0.8285818535566126
  0.7108259171346962  0.0440241435794351  0.1719990553263012
  0.2885836362421051  0.9565271573420968  0.1718750670011566
  0.9571116559814193  0.8283129997075870  0.7115320642028506
  0.0443558320113801  0.8286751005713440  0.2883070398460714
  0.0433868161223617  0.1710647854526025  0.7118573324919668
  0.9566129360569988  0.1714731143839494  0.2872118291978799
  0.8284184675223853  0.7112556993891271  0.9557991819678764
  0.8290442485036920  0.2878757549002024  0.0464076760756457
  0.1711872867195375  0.7109118477785977  0.0457288602947209
  0.1717194848068023  0.2876365928753407  0.9560519459637984
  0.5115746088478426  0.2161005476886221  0.2930539287839376
  0.4897564325713080  0.7852712128016238  0.2926603312019700
  0.4874926781340088  0.2142811798918196  0.7066517326877256
  0.5111052513406733  0.7875101610542654  0.7068376352300307
  0.2928974826947107  0.5114661261299234  0.2156253480007826
  0.2927852031301474  0.4856601593658360  0.7854688482812343
  0.7072113405034897  0.4899201602337389  0.2154769940878883
  0.7066502796241416  0.5147124286558084  0.7841494122580729
  0.2147565689734701  0.2930482422290423  0.5113307692249520
  0.7830208712977016  0.2930492079581152  0.4872908916963822
  0.2171581520068879  0.7072334105052374  0.4892633073269151
  0.7865050265603001  0.7070621781392564  0.5098236935949851
  0.7162460962699683  0.0091674000467372  0.7935650818023793
  0.2829441782328807  0.9890938063946071  0.7929402576841635
  0.7148695172731300  0.9896187078085528  0.2075912155053745
  0.2856416710012663  0.0109764295848438  0.2074444829634539
  0.0115593964235643  0.7929817355899124  0.7139825560325703
  0.9898595825327132  0.7930383930905677  0.2843465104986995
  0.9892981892211052  0.2066773249733276  0.7148564475061362
  0.0111154029273233  0.2070869178214085  0.2844312091125870
  0.7924673723345577  0.7150886150404776  0.0100334315433779
  0.7926478685193915  0.2842241563685904  0.9927790176808551
  0.2069422076009546  0.7143340608359596  0.9914877677061881
  0.2073972339149898  0.2845626846606873  0.0105391396826762
  0.5684776948566397  0.2047766942874057  0.3221729379495957
  0.4326108294993958  0.7963625179069292  0.3213728574845164
  0.4304931593697944  0.2032127101024581  0.6779118395716138
  0.5681721909359608  0.7980124778269246  0.6780490996441338
  0.3218179784880708  0.5685329670368184  0.2046785296766086
  0.3221395955982244  0.4293342441872821  0.7974546100172305
  0.6785160149838104  0.4326648297160560  0.2047975555315132
  0.6770207051115789  0.5709677479410157  0.7953915968642501
  0.2035130454182670  0.3218878053182606  0.5683675831192689
  0.7954159525738598  0.3219619751654172  0.4307619490688929
  0.2060280830183228  0.6784885045472925  0.4321126855614174
  0.7974372922651642  0.6784222338655584  0.5670142382341232
  0.7049503177234279  0.0661067917357574  0.8219159225157735
  0.2939172131218118  0.9322375830286377  0.8216261019648380
  0.7044602997173129  0.9323386897865136  0.1788631922919890
  0.2964843239074700  0.0680155787260822  0.1785495324941998
  0.0685162782026889  0.8218570203469893  0.7019289612396141
  0.9326036876347732  0.8215915088330947  0.2950030718822010
  0.9322709063684168  0.1780105833394670  0.7033229705638653
  0.0681325668125084  0.1783993409987676  0.2958995724176286
  0.8208447032873583  0.7042454429011835  0.0673717010959975
  0.8206051029376912  0.2951815238488176  0.9355099675104986
  0.1782949727709441  0.7032248727891468  0.9344043967747695
  0.1787217953757001  0.2959898549628194  0.0676251253623106
  0.5709613058699334  0.1930828311209696  0.3857045401331195
  0.4296905205375539  0.8074694345988027  0.3850014986239687
  0.4274936784985391  0.1923873718056500  0.6141786021023115
  0.5709319471079692  0.8085863516875516  0.6143266576409231
  0.3854781711529811  0.5713113834272212  0.1931601948227067
  0.3858459038122007  0.4269875274814431  0.8088609072243442
  0.6148004019601843  0.4295513056056414  0.1935363144665168
  0.6133759392175040  0.5730013627615600  0.8070547526456971
  0.1927113313027354  0.3855038525206165  0.5712315676984022
  0.8064513458169557  0.3855631009611772  0.4280386229880024
  0.1953681047144480  0.6147856123634081  0.4289978855578614
  0.8077968750049213  0.6147785096659554  0.5700211299745880
  0.6937655895901262  0.0694737062953190  0.8854809156704715
  0.3050485272090263  0.9291439767937790  0.8853049684526151
  0.6934949891037475  0.9293147889599057  0.1151817762379543
  0.3068779093227836  0.0707875457053581  0.1147739792657260
  0.0713351325220487  0.8853975134402829  0.6907162605304541
  0.9296012492127010  0.8851540224023171  0.3061514510269618
  0.9289549445505633  0.1144118744045715  0.6924225977366800
  0.0709544223307265  0.1148180751349051  0.3067824535556001
  0.8844537175422791  0.6929883827996165  0.0707411478008943
  0.8842978921276431  0.3060221950213860  0.9312866399861830
  0.1146189746309538  0.6923039512613282  0.9312124299761430
  0.1150729441325725  0.3069944547194424  0.0704934711258225
  0.5165307642925185  0.1923742179535509  0.4204250537013268
  0.4838112175683847  0.8080789516161567  0.4201622162958750
  0.4816627112329500  0.1916991680591865  0.5791290789859018
  0.5167513076667366  0.8095323180353046  0.5793059347948355
  0.4204551781912170  0.5171937262778290  0.1922634200695275
  0.4205422325072460  0.4814046941629154  0.8085655877001559
  0.5796221487734075  0.4835296756731929  0.1924313630467129
  0.5790783298686109  0.5182901678217736  0.8078449808551490
  0.1928347435853033  0.4205551503454477  0.5170282805598772
  0.8057723261233806  0.4206030249981034  0.4821828766722830
  0.1952521090780069  0.5795501992530721  0.4830461205647468
  0.8077467690845583  0.5795706461931091  0.5158972971782225
  0.6931124089771405  0.0156760177153258  0.9208655858283373
  0.3057617471176671  0.9831287325295258  0.9205241313667201
  0.6924741166946887  0.9832976851813079  0.0800392942494842
  0.3070289907949287  0.0166806860405544  0.0796693545111638
  0.0171054811056420  0.9204035118079051  0.6912852038101712
  0.9837354487726873  0.9204144645859379  0.3070064159297655
  0.9829739926429892  0.0791968926002726  0.6922389095419542
  0.0167913726659910  0.0796060568811652  0.3067952322442454
  0.9199499193916603  0.6921207806230180  0.0169300632329499
  0.9202956899538843  0.3066494296712052  0.9848085898530565
  0.0793651182851185  0.6916019261289241  0.9851456957687650
  0.0798293212646757  0.3070985502550699  0.0164505453161156
  0.4590853109291713  0.2005996239573587  0.3914932175472677
  0.5415792900136654  0.8002434127400947  0.3916715977330463
  0.5393682996453778  0.1990901323509361  0.6078443462312036
  0.4589230800690415  0.8027572941161449  0.6080165077501268
  0.3916628180686600  0.4596288291642719  0.1999505027260757
  0.3913389095681546  0.5384281731899219  0.7996390379622952
  0.6082350889308926  0.5412788168048711  0.1997034119541921
  0.6086546137346370  0.4612806958138417  0.7998705898994822
  0.2007534790685733  0.3918127572079618  0.4594749179163278
  0.7965689791814099  0.3918593298278617  0.5395345795596894
  0.2032348051005980  0.6081372160216452  0.5406610896954188
  0.8002813565254503  0.6080944901901605  0.4581558500351050
  0.7008121264112873  0.9579003106214230  0.8925803703376330
  0.2982583526068416  0.0407241450887087  0.8918806107268960
  0.6994666021307776  0.0410906205990426  0.1085881082154817
  0.2994814269720919  0.9591145738797330  0.1083822755750160
  0.9596243890821496  0.8916767873761302  0.7001285052220279
  0.0415623993532258  0.8919747594232482  0.2997402292849983
  0.0406557549905514  0.1077815575735223  0.7003928220832061
  0.9591473076455960  0.1081123324898965  0.2985487632109424
  0.8918003080261816  0.6996597600467052  0.9589595435605098
  0.8924279177891096  0.2993329110678575  0.0429492263542933
  0.1077784783048700  0.6992659063593976  0.0429940471304159
  0.1082620130885829  0.2990056013613959  0.9587115357758644
  0.3947234701022349  0.2221300208569919  0.3003427532063668
  0.6065986573192023  0.7795052358383151  0.3004546057443939
  0.6037538224601071  0.2201268188261415  0.6991271561190234
  0.3950638667473531  0.7808948591361491  0.7001298548829208
  0.3006060173085422  0.3947789749613449  0.2212120066811280
  0.2997329077368861  0.6018620680916331  0.7778701646349780
  0.6992540360268528  0.6067219787851958  0.2203703532021146
  0.7014401504564979  0.3989035564026120  0.7783547098380736
  0.2216155723908409  0.3008520850381795  0.3946081723648550
  0.7753522769129805  0.3001770279761703  0.6033629598981570
  0.2223536082872130  0.6985674279021195  0.6064540331920993
  0.7802331678609076  0.6992686020228153  0.3930568975604812
  0.7223181766114947  0.8936166837774493  0.8009437431495462
  0.2773761951732994  0.1049501234160479  0.8000375304777073
  0.7195141023615174  0.1065518570163812  0.1996969623896942
  0.2795222899121582  0.8942382935960478  0.1997046394501292
  0.8946130339768789  0.8010241513329089  0.7210237295522073
  0.1067717520425741  0.8009137618280235  0.2795716448897173
  0.1057787874614789  0.1983635832537906  0.7206035203188472
  0.8943634178216324  0.1993649002878138  0.2780329085235452
  0.8009896056284060  0.7207011725904094  0.8933375097338477
  0.8011244385417281  0.2793693229885584  0.1083852082230057
  0.1991393379592550  0.7202354842076708  0.1077563093420728
  0.1995972519889034  0.2782040630243717  0.8937631929112821
  0.6281369321203518  0.2063200752401893  0.2881449544697641
  0.3729392464506224  0.7954336680859682  0.2872114387915234
  0.3710136492766652  0.2037841880204700  0.7119365470465090
  0.6281721488869416  0.7965685471479270  0.7116303269551587
  0.2877193265638619  0.6281451623412119  0.2062647532819070
  0.2882127132335242  0.3699673567897620  0.7957733118483361
  0.7128824626241591  0.3731129485228229  0.2061555402318822
  0.7113003878759774  0.6301447316553366  0.7942584802873445
  0.2050634945487629  0.2868258875620540  0.6273538350639573
  0.7958734246382679  0.2875115990468611  0.3717137327404585
  0.2062956363906341  0.7131034988486408  0.3727873003283440
  0.7958869742277205  0.7135338328675073  0.6261521811133461
  0.7049463182235486  0.1249648856454695  0.7870253113206559
  0.2937231725298128  0.8730002146430771  0.7873131325391607
  0.7057380549889171  0.8726039380972209  0.2129011864522406
  0.2954054668979527  0.1277477842784137  0.2126703398209465
  0.1276266087141404  0.7869604713088938  0.7036212128931308
  0.8729759003867978  0.7871460475320410  0.2936814585537610
  0.8735742888049910  0.2132152417336426  0.7038891470566877
  0.1277453181816105  0.2127635419548855  0.2950725471429336
  0.7863736727158303  0.7056017608950677  0.1268794571897451
  0.7842968701606302  0.2950509847728564  0.8774883981375680
  0.2128368762216814  0.7042553166498297  0.8752151176813265
  0.2128342409775675  0.2949401019351212  0.1274188878569802
  0.5097281334031416  0.2268033010235667  0.2438983410274420
  0.4920405080536078  0.7749372305970037  0.2434289565321360
  0.4899403041074701  0.2247418952125840  0.7558362296805827
  0.5086979378285209  0.7769462086847424  0.7559846538584448
  0.2436938345063877  0.5092363510622387  0.2263294358273110
  0.2435388929942547  0.4872715415353044  0.7749164858280767
  0.7564480692843739  0.4924116383128126  0.2260266564764945
  0.7558391900823400  0.5132254578469942  0.7734000170576246
  0.2249849096394912  0.2438630313565049  0.5093432078596887
  0.7728981382930493  0.2438092533079770  0.4892677866270548
  0.2269685111709399  0.7565421541131189  0.4915360753711125
  0.7764272247008944  0.7562708766122120  0.5076610023932885
  0.7267276762874333  0.0065780610997863  0.7444024522501980
  0.2726482938860867  0.9916377053963269  0.7437252576326964
  0.7251325865042182  0.9920824768530041  0.2568435917865156
  0.2757420522237523  0.0087555906597253  0.2567643757664896
  0.0096883802745833  0.7438270489127911  0.7244325922204786
  0.9922387268815007  0.7438774627323862  0.2739700060160230
  0.9915959756402495  0.2558668364579122  0.7250602678221849
  0.0089768652651015  0.2562740674947525  0.2742131090905328
  0.7432673160356622  0.7256063109114566  0.0074205392614644
  0.7433806221101059  0.2740309886951371  0.9957183669080716
  0.2562095292620669  0.7247645418906163  0.9938115481509439
  0.2566381238795098  0.2741303854059176  0.0083592749865284
  0.6152735346332676  0.1861744463542615  0.4086097863404571
  0.3852414688329939  0.8141874207482589  0.4076479698349458
  0.3829613825603511  0.1861307016346471  0.5914759192898170
  0.6154236438842303  0.8143429620617956  0.5914665085152266
  0.4083199762641724  0.6156657936021258  0.1865185230901050
  0.4088456593150017  0.3829029640546560  0.8160454514950736
  0.5921187849742607  0.3850613389921217  0.1871740389853373
  0.5900893045502001  0.6170025831938356  0.8139015497391530
  0.1860595363479422  0.4083220632840803  0.6155934901436995
  0.8141702065608438  0.4082251718117739  0.3838071196533648
  0.1885087539047626  0.5922371538227514  0.3845196357145236
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