MIL-127-Fe                              
   1.00000000000000     
    21.5185264547786552   -0.0052580968168083    0.0299502489973968
    -0.0162138416375634   21.5348484204750044   -0.0086526842782870
    -0.0420902245115737    0.0400773368247243   21.5080183405208381
   Fe   C    H    N    O 
    24   192   122    24   129
Direct
  0.2595553977791379  0.1985644383411014  0.3182550040041318
  0.7410790291207751  0.8005968439278716  0.3174142867661436
  0.7414181336286310  0.1981498155876214  0.6823980601399913
  0.2599807271987947  0.8018456703719322  0.6792653456241405
  0.3184107721755892  0.2583174603829311  0.1988606769157872
  0.3178861019742960  0.7401222923072630  0.8006178039957413
  0.6821766268890596  0.7412217925435396  0.1999638896546404
  0.6813664667605143  0.2592487772279826  0.8011556638675824
  0.2000937934192684  0.3165956164456386  0.2585392606444512
  0.7999471894665992  0.3183443325428291  0.7417275032766889
  0.1984480077363734  0.6806620540728235  0.7405742002690943
  0.8002817144661669  0.6815990702636269  0.2585204593316496
  0.7000179217809560  0.7589395702421708  0.8169350101028050
  0.3004716655277120  0.2401018951237301  0.8184229393853042
  0.6997076814921808  0.2413289616737380  0.1819156201568591
  0.3010381728003795  0.7577954268549617  0.1809681751388261
  0.7600789222165576  0.8201662930189826  0.6981440821712747
  0.2416393603375332  0.8177538292039703  0.3006147397013078
  0.2414341797449188  0.1815125613095009  0.6988601673876845
  0.7593040251936979  0.1825553532132337  0.3000880786189260
  0.8181431512057901  0.7003495771127572  0.7586831041615079
  0.8185295820838733  0.3011229698278747  0.2415243984712373
  0.1818527544918872  0.6985015375125222  0.2421139387827938
  0.1831458516298495  0.2996041917066112  0.7588166498722414
  0.4558752814050046  0.2143122517874556  0.3288158212147324
  0.5454707268977675  0.7867235190799180  0.3281739591587975
  0.5452914897909743  0.2134266251669514  0.6708622130818492
  0.4562330424916557  0.7886979223887315  0.6686769266904743
  0.3287818620343349  0.4543787130864469  0.2135453479650326
  0.3298692489336402  0.5421976217651019  0.7879266761620638
  0.6701598144064721  0.5453196501754370  0.2121142198729463
  0.6711671715663756  0.4548744038097570  0.7872073383561315
  0.2111096167741301  0.3285871658216525  0.4549271016183778
  0.7868672665713645  0.3288813009694174  0.5457393070064115
  0.2133680355887320  0.6696440345973261  0.5438591847201240
  0.7856723023004035  0.6696483000731823  0.4539672408025625
  0.7116505851396779  0.9548697819426117  0.8305895531098961
  0.2851325433432262  0.0453191304805006  0.8299756426112475
  0.7127835810717918  0.0451473474047259  0.1716176246534490
  0.2873697125670581  0.9543333896818769  0.1708168466749601
  0.9561907727568710  0.8315390769276397  0.7122478784358158
  0.0452221208968425  0.8291859982144015  0.2874284636658243
  0.0451699031929260  0.1722920260827558  0.7134542407221118
  0.9551866609004718  0.1707162400039040  0.2877575273460254
  0.8285452325443635  0.7132062026136727  0.9552311392433496
  0.8294102706854344  0.2865397701678325  0.0451867538206519
  0.1688780858679989  0.7131825984408384  0.0472209639182960
  0.1709089726691209  0.2871192078595788  0.9547765475092167
  0.5100068968796369  0.2181251907516814  0.2932072808445431
  0.4912382544105356  0.7820915562096075  0.2926246217914618
  0.4911971578169708  0.2177867552412395  0.7065408521761670
  0.5100675163757883  0.7841015298149475  0.7048883495355484
  0.2929028468187847  0.5082783336404970  0.2178428657712748
  0.2940862327871288  0.4883095126324579  0.7830545228652163
  0.7059687809213382  0.4913179803994803  0.2165148120694623
  0.7065718337640645  0.5091964618887421  0.7832282093218448
  0.2158359297743034  0.2931268083851222  0.5092106161087165
  0.7824033020769304  0.2930760449625212  0.4916252237403258
  0.2177878095934778  0.7053852735403772  0.4898893718989404
  0.7819806797840347  0.7057081137852544  0.5079127832964804
  0.7162486504006429  0.0088465310625486  0.7946271010207826
  0.2809627359159906  0.9915078555271584  0.7941328591118921
  0.7170961505723524  0.9908937179760254  0.2071279639556498
  0.2827476155022972  0.0083138783892995  0.2066076600126329
  0.0104585860301761  0.7961162229471608  0.7156565407845868
  0.9911616872686009  0.7933939205289365  0.2831842982380703
  0.9912518198680218  0.2081528004179339  0.7184785284088296
  0.0093213734791305  0.2064182665241797  0.2829746477343706
  0.7925088365203135  0.7176106187705932  0.0091673096519336
  0.7935818776403339  0.2826040391680856  0.9911570790008746
  0.2049396887030609  0.7169394506283338  0.9933897207493827
  0.2064718587495010  0.2831110889032865  0.0090729484709961
  0.5671893347637658  0.2073496693360217  0.3215243813114534
  0.4340187872744635  0.7930416927196854  0.3207362410106687
  0.4338442654499287  0.2070220506619859  0.6785667984613273
  0.5675270837059033  0.7943565737311891  0.6771529596603580
  0.3210024349205957  0.5656532259617226  0.2072031206096148
  0.3220720384526383  0.4311332556999806  0.7936482898549835
  0.6782205241619735  0.4339171440927612  0.2057255034168491
  0.6782191012361244  0.5662486721535049  0.7944367952783515
  0.2057874202799329  0.3213383823345967  0.5665387948210088
  0.7927792119769104  0.3211480657797205  0.4341527418202052
  0.2066015165054189  0.6774772293651875  0.4326935496090389
  0.7932306973067011  0.6782932150465520  0.5654895090243248
  0.7056961485413047  0.0663356387480084  0.8221314821182600
  0.2926734829208810  0.9343467475388898  0.8218789101001517
  0.7059783618826541  0.9337437630508154  0.1788526446932460
  0.2935162688436603  0.0657201569074660  0.1787432257302151
  0.0677016507184282  0.8244143525667299  0.7044779107559904
  0.9337475618867843  0.8212598844960961  0.2936551516357113
  0.9337968052093846  0.1803200357231507  0.7078016561355533
  0.0666803619412637  0.1783326136211403  0.2930953559799386
  0.8204518509435953  0.7072349678875155  0.0666961189158625
  0.8213557660562030  0.2935760793058654  0.9337897629582961
  0.1773459336586894  0.7056693571132643  0.9360791336260941
  0.1784326030929607  0.2941041577699688  0.0663458083153841
  0.5704684483748637  0.1962019708709556  0.3850604660395137
  0.4309162404782275  0.8051981461383264  0.3840723568018164
  0.4304456523839748  0.1957491108830713  0.6150621755760363
  0.5712541452882349  0.8053724863925992  0.6135909798804662
  0.3844937249661795  0.5691700872676134  0.1960966247416595
  0.3855413473408100  0.4274581845071610  0.8051223203537280
  0.6147735480794132  0.4303424421543909  0.1942954948172380
  0.6148115013653420  0.5690937470613459  0.8062606086125059
  0.1943728603472245  0.3847238508514643  0.5696787715710887
  0.8039609183531004  0.3846527561957380  0.4306681894447529
  0.1946411825127207  0.6142370118237653  0.4292224301169119
  0.8048407556627487  0.6149200571812470  0.5692484847149406
  0.6939111669528059  0.0700744914523839  0.8854533187938350
  0.3046457929660437  0.9306455462557878  0.8852329206430924
  0.6939935956522045  0.9307101445552767  0.1155215911902542
  0.3051529087304830  0.0694033311847924  0.1153178865666450
  0.0708838033576523  0.8878624295150517  0.6934335919033620
  0.9302908031841450  0.8847576981382275  0.3045725332955446
  0.9301992120763799  0.1169978288020343  0.6959054213510173
  0.0699809540089086  0.1148162927578249  0.3044023922302409
  0.8838428933721934  0.6959381096075059  0.0704971050226317
  0.8848122065918336  0.3048093830828543  0.9302223144449445
  0.1140331623064403  0.6939803302718476  0.9322682374280227
  0.1149862050809572  0.3055467586397673  0.0694993312359842
  0.5166524692083968  0.1954834967166908  0.4204779660251251
  0.4848189353607169  0.8065089958897678  0.4193331642162925
  0.4841904096371138  0.1947461681868936  0.5795304557085327
  0.5177350409961259  0.8067918870513564  0.5778110007367766
  0.4201071350039096  0.5155721516914302  0.1951029860144476
  0.4210615391931021  0.4811597620883414  0.8067607053404678
  0.5791268299806397  0.4839367832912456  0.1933386053812476
  0.5796166935760327  0.5151014811414130  0.8069856991366555
  0.1928309736363695  0.4199679183354724  0.5156838589638777
  0.8054435897707667  0.4201402013161701  0.4843396270562229
  0.1934463950350538  0.5787041847784933  0.4829705896561755
  0.8054588091213223  0.5790908422991605  0.5157487913047931
  0.6922219547484408  0.0164951088752152  0.9212058711823200
  0.3054850921875150  0.9841591179192491  0.9208906399700474
  0.6928431968553540  0.9845963799751378  0.0802012354088482
  0.3064945697145930  0.0158368035040960  0.0797688824319945
  0.0168978513586464  0.9230509990215041  0.6930573422706858
  0.9840014095908490  0.9203361758836074  0.3055637100633709
  0.9838068705018831  0.0814556441764226  0.6941433666441540
  0.0162323407852660  0.0793810754803938  0.3058639789086364
  0.9194744147404209  0.6944767527605119  0.0169471419543443
  0.9203258557901213  0.3058151975054531  0.9838578174613837
  0.0782630669015140  0.6932952219194825  0.9857718795547101
  0.0796798322235022  0.3063954739510817  0.0156533878360593
  0.4589226397558974  0.2030391994111361  0.3920976764550066
  0.5425968269370868  0.7987381874690284  0.3912232291621852
  0.5421236024971428  0.2018415546075425  0.6077149076494924
  0.4596452700215107  0.7999442552884694  0.6055608004906168
  0.3920554330803747  0.4576731247261256  0.2024308977234514
  0.3928729357676047  0.5389950890393691  0.7999206749909102
  0.6070332686375639  0.5419625731771511  0.2005580719611572
  0.6080177162302925  0.4575927052931843  0.7988595065649370
  0.1997684974407306  0.3917244491814250  0.4578320415596614
  0.7984606818091324  0.3919992795555688  0.5423354884670116
  0.2012663207672358  0.6066402895186697  0.5407980196826331
  0.7972959228944899  0.6066268275709226  0.4575973258686785
  0.6994462985942507  0.9583510446238497  0.8936038412766429
  0.2973926170850856  0.0420546508218410  0.8930008272056694
  0.7007999933377924  0.0422776388942626  0.1084353159867987
  0.2992309751030179  0.9578424188125547  0.1077519753139587
  0.9591932133553456  0.8947112094954784  0.7009966634050516
  0.0419187484193139  0.8923311093358269  0.2985936860363680
  0.0417839290569290  0.1093551884188785  0.7013488018131238
  0.9583538901378950  0.1075802324756880  0.2991574473607768
  0.8916984130715603  0.7017054995965588  0.9588720382840938
  0.8924719641866364  0.2982512079213320  0.0417452989127555
  0.1058356529769694  0.7013616332442240  0.0439095119084144
  0.1077831944519732  0.2987889507260199  0.9578466439543064
  0.3937455332578824  0.2222843838623688  0.3006490990373991
  0.6077886700075839  0.7786145162956145  0.3006811470403711
  0.6074575613096206  0.2214058701494615  0.6990164407385671
  0.3943198691795049  0.7792399035356226  0.6966008132409629
  0.3016269425969377  0.3918268447023087  0.2209085472672998
  0.3022191616337383  0.6042268984515483  0.7794836789698777
  0.6983454439148442  0.6073926331016967  0.2205145474929307
  0.6986093882844681  0.3925475858631109  0.7788999194234377
  0.2203983275054855  0.3004335945775449  0.3930271226052008
  0.7777844785637725  0.3012884741831930  0.6081491351490568
  0.2212350521877393  0.6975362646500542  0.6060983613256621
  0.7768384731058897  0.6974305037887016  0.3915933541735764
  0.7209035289433865  0.8929672945810175  0.8022151713818851
  0.2770049864860126  0.1072884160605179  0.8017520312510431
  0.7210710756138328  0.1075382972071012  0.1991911565581055
  0.2786110311076705  0.8919674476428261  0.1984155386561604
  0.8937848689493321  0.8035929004385354  0.7208199118027444
  0.1077332676423445  0.8016923268601117  0.2794739297268690
  0.1077874682313731  0.1994157738018483  0.7209559775120458
  0.8930972423090693  0.1988133919716568  0.2793983595909864
  0.8017018762035926  0.7214152119044960  0.8923839480950335
  0.8019389461095249  0.2776136658002416  0.1076116477735344
  0.1976222332795723  0.7221316073926012  0.1088144476211582
  0.1988424528153541  0.2775802461326693  0.8926273621909964
  0.6264327186565266  0.2088196052945134  0.2869811399225913
  0.3743922442608215  0.7911240159898538  0.2865145838916216
  0.3745230559436367  0.2079389619632600  0.7132182605127890
  0.6270217687584050  0.7931964849414146  0.7115165444108800
  0.2865135652806069  0.6249274859187064  0.2079987079836509
  0.2874123499313824  0.3721821527069981  0.7925183442934242
  0.7131126477887120  0.3747860753851079  0.2071236246380034
  0.7127354806606202  0.6256574723125056  0.7924320698441210
  0.2087219825849593  0.2866245233300824  0.6258317807193988
  0.7916008711591143  0.2873420770262611  0.3743069433553357
  0.2085103421073662  0.7123171113569350  0.3737173251730214
  0.7921035290264178  0.7133029033517589  0.6247211138814163
  0.7082151483299531  0.1253596793767192  0.7870984313029356
  0.2931957118462329  0.8755757988003330  0.7868341231443761
  0.7081551883813878  0.8743422818784546  0.2132451254233959
  0.2921800346549771  0.1248791489912034  0.2133685909703680
  0.1265577303984955  0.7889498804315495  0.7059555278146570
  0.8743085239232919  0.7865951320074114  0.2921902338291660
  0.8740955723250645  0.2141372500059466  0.7089160177323368
  0.1263730366925142  0.2123341501433336  0.2917398854608458
  0.7863979952380921  0.7086856518717162  0.1262980527089928
  0.7865341693027185  0.2920405152218016  0.8745369140731580
  0.2126169497421523  0.7071151916144459  0.8773627879232220
  0.2128786758068076  0.2918064511808383  0.1258213646950400
  0.5068680346620498  0.2283140914321108  0.2440279194617355
  0.4942687145251144  0.7712462709042185  0.2436182624071850
  0.4945518720889310  0.2282385620757054  0.7556289198156454
  0.5062569108750474  0.7734297807089949  0.7539312638301868
  0.2437696172681254  0.5049989095290298  0.2281369386626428
  0.2450756564375244  0.4917333802986383  0.7723334578152489
  0.7549935973780668  0.4947155178902299  0.2272112173812290
  0.7556052439050376  0.5066539843285233  0.7724339851328249
  0.2265667958910982  0.2441368228082813  0.5062278207574784
  0.7719133586056179  0.2440202801888010  0.4951525679113459
  0.2286171356663423  0.7543347595787359  0.4931306537014068
  0.7714500019902226  0.7546997574854140  0.5043315752209674
  0.7271042879029239  0.0052550094453936  0.7456561805024524
  0.2702158663617704  0.9949833774598194  0.7451066606959313
  0.7279607169611918  0.9937209482375958  0.2561828704114378
  0.2718354904084931  0.0049131465415057  0.2556108155113402
  0.0076692589828806  0.7470288360829378  0.7261459999288686
  0.9944564698880642  0.7443198695234737  0.2729303524268752
  0.9948155600583426  0.2571030387136126  0.7292653256473894
  0.0058568445393483  0.2554698555741928  0.2725571652353267
  0.7434262563768200  0.7279676856020370  0.0056619056667671
  0.7445001545122480  0.2720976605505551  0.9945562780820538
  0.2539599901053834  0.7275445978157836  0.9967547727499303
  0.2554920859401312  0.2723591349196154  0.0060103216715166
  0.6150160513409144  0.1899583948908391  0.4074831863649633
  0.3863892035211173  0.8117411314473508  0.4063871525782457
  0.3857788191946897  0.1895896904682862  0.5928335799338595
  0.6160370901611747  0.8109766122636581  0.5915331805065371
  0.4066512806552058  0.6138526273535572  0.1899600765128582
  0.4076369381256479  0.3827335850357245  0.8108427797089512
  0.5926149101671635  0.3856748156479297  0.1881713416275598
  0.5922856988608390  0.6134401536556729  0.8129671592979965
  0.1888778020395287  0.4072674821372950  0.6142416948758611
  0.8097283418346637  0.4068901926643136  0.3859391824726802
  0.1883128933162274  0.5921139659424327  0.3845785137379815
  0.8116532039773479  0.5929326895552872  0.6139646836164184
  0.6881908542598687  0.1148218544595466  0.9074512703106868
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