  Fe2O3 OH                              
   1.00000000000000     
    13.8590749999181817    0.0000476217054100    0.0000000000000000
     0.0000000000000000    8.7851676481776551    0.0000000000000010
     0.0000000000000000    0.0000000000000000   21.8169666601546446
   O    Fe   H 
    74    48     1
Direct
  0.2477043183209656  0.1544942848428348  0.1040300347098960
  0.2478205040957184  0.6590209605272379  0.2233710312108805
  0.2497473163048660  0.1560576115921813  0.3380511254439969
  0.2457984315793047  0.6523514992780334  0.4510254390159288
  0.5807250229757329  0.8216889100509407  0.1042428690984222
  0.5807403012489587  0.3252984063214706  0.2236042738924502
  0.5828894592676680  0.8210298002271986  0.3380688542806659
  0.5837126416377201  0.3186694794260297  0.4519058192341104
  0.9147349839484725  0.4871133739621332  0.1049294798892841
  0.9143626013288039  0.9913640024635277  0.2241928652191009
  0.9166548199686304  0.4887927886768643  0.3386408729831887
  0.9173542487824820  0.9858079326088804  0.4525583756326101
  0.2478976463145112  0.8567110661788249  0.1042920684984054
  0.2495433909216242  0.3528208774216452  0.2234334024233368
  0.2475664795753820  0.8554136049825145  0.3377721673740368
  0.2410620918932493  0.3562706359338654  0.4524321066850142
  0.5812880746017177  0.5241424992039423  0.1046012895526964
  0.5824507332100862  0.0189410808790972  0.2233723372732165
  0.5798658440608069  0.5213209168724630  0.3383247086958838
  0.5802326857084265  0.0243610385516149  0.4521233584490926
  0.9142163825370748  0.1893261811220755  0.1052631264062946
  0.9159022387804984  0.6849871661850103  0.2236510462888271
  0.9134856685565620  0.1883267022704663  0.3388334435067337
  0.9143311825066566  0.6907214651833289  0.4524770142098319
  0.2479623619978690  0.5057522107392265  0.1172560398139770
  0.2488653203704943  0.0059375881365678  0.2335743114172057
  0.2486263496376137  0.5053400893072991  0.3460832603439443
  0.2496412016549359  0.0032915650109014  0.4620066294600417
  0.5812471884919479  0.1733971373517270  0.1172931268236126
  0.5818722132578312  0.6718268250860659  0.2336604523329929
  0.5816443446046724  0.1718289286984922  0.3456202103019310
  0.5846816672675259  0.6744250494059452  0.4616732866744394
  0.9147828994501953  0.8389928040260493  0.1176721163608672
  0.9150291678706863  0.3379699954927886  0.2345488619055397
  0.9154693910918013  0.8384584883765670  0.3459717542372366
  0.9153872632767319  0.3389032751862220  0.4638759807112582
  0.7454203480583232  0.8584639537018257  0.0424127467941310
  0.7466282563728461  0.3547354392824187  0.1566147477244872
  0.7488771838433403  0.8519787211087031  0.2713167860546390
  0.7489044818519752  0.3561977523426242  0.3909028935808485
  0.0786225736148195  0.5249592759535240  0.0422112088793532
  0.0798063014837784  0.0220173180636111  0.1564747300748353
  0.0823135113992877  0.5187220429927146  0.2711371705118203
  0.0821983578274160  0.0227821997294804  0.3901156949415249
  0.4121164120411318  0.1932003298778487  0.0418910375409801
  0.4130060410151946  0.6891508062433130  0.1559057035545717
  0.4158685087096941  0.1869232184245627  0.2711695512507240
  0.4149294936882549  0.6895153751013972  0.3922880902471600
  0.7497352752429086  0.1534429913096882  0.0424525163948871
  0.7498952902795676  0.6551455169464521  0.1564331289437846
  0.7475157484028216  0.1588826742160547  0.2718230662944949
  0.7493759102121774  0.6532876909213182  0.3900100930132073
  0.0829256573320191  0.8203657782675311  0.0424505790361755
  0.0830356254432858  0.3221796476589545  0.1564419126337591
  0.0812382061782317  0.8252339048978942  0.2711595768182662
  0.0809262769526980  0.3206014743002624  0.3896554082136719
  0.4167025006471431  0.4887174372419431  0.0422639128607102
  0.4162701626611227  0.9892193768763108  0.1560510564483709
  0.4139568089993358  0.4928833404672117  0.2715462246758987
  0.4154442856920740  0.9871042455010028  0.3895373947092376
  0.7477564961764395  0.5064288507129495  0.0320515149693498
  0.7480038961742057  0.0052239907263642  0.1492154418967757
  0.7484120802613257  0.5046768018395409  0.2610564322546446
  0.7483781328846563  0.0040841231817031  0.3776646696924700
  0.0797639275887059  0.1733788287646146  0.0320501954878062
  0.0817008912842686  0.6721011167668960  0.1488953041571300
  0.0814407578424363  0.1717780902733441  0.2606286558279637
  0.0817119692198168  0.6720833804219741  0.3768722604511983
  0.4146756961792224  0.8421304062304846  0.0311028630278317
  0.4148881406905519  0.3394149143013758  0.1487286762944315
  0.4151679031449397  0.8383902970851209  0.2609556513357738
  0.4145469454873957  0.3383831291108261  0.3785737966153863
  0.3672923229696206  0.5009791945356329  0.5189219844044639
  0.4568463761615718  0.5000834990311264  0.5479391948486281
  0.3608740442331186  0.0024200672415166  0.0736056171138944
  0.3505622638383183  0.5102908649789832  0.1909593688341049
  0.3537838417194917  0.0036773107076606  0.3066638536757565
  0.3468024821061499  0.5034932366475031  0.4239290583051812
  0.6943695941971509  0.6681915215912744  0.0740501148119694
  0.6841256590049436  0.1763941848222850  0.1917452039372657
  0.6868156783467420  0.6681463432384748  0.3069619450880616
  0.6769502706963340  0.1724997641598769  0.4174554257131439
  0.0271790178235836  0.3353769193329948  0.0743740968945519
  0.0176102129803333  0.8430326239661640  0.1911681368527557
  0.0196941068843160  0.3351192049024652  0.3066933565886748
  0.0110015382237359  0.8392830275490757  0.4177673332377266
  0.6523458771826028  0.0060600203607933  0.0772528175348799
  0.6427748415682406  0.5084229726624806  0.1875405020624559
  0.6451852418904042  0.0002495105047496  0.3038610942290250
  0.6343908950907953  0.5092579567993117  0.4206956596547378
  0.9859824294300099  0.6718215873030052  0.0773858900197371
  0.9757948708078337  0.1746937249977734  0.1880894428739279
  0.9792901482839487  0.6673498744115491  0.3037261691015495
  0.9672008246639348  0.1772174228961812  0.4212956479097258
  0.3192142638477499  0.3394938380943834  0.0768027770305228
  0.3096511516824175  0.8421267285035857  0.1872094863849947
  0.3125683927214307  0.3369440896799034  0.3046192311730896
  0.3019875610702675  0.8410844948642289  0.4199288340961531
  0.1328998620502551  0.0114649433329041  0.0739047785384963
  0.1458234931385136  0.5008995729074833  0.1909882632698917
  0.1430673390788843  0.0086941372083151  0.3065306189634892
  0.1527826024423710  0.5042390398809822  0.4152225180381627
  0.4669514573237620  0.6801096756836454  0.0731998011719760
  0.4791346937782580  0.1680159805658941  0.1906240577641321
  0.4751368484267641  0.6750195500904106  0.3080281734975396
  0.4862847463279195  0.1704612991209706  0.4176605437428726
  0.7998493816559216  0.3439200588374562  0.0737568473526126
  0.8127906104339544  0.8339811043485752  0.1911168954889900
  0.8094976144910213  0.3422139357784472  0.3078384204253667
  0.8200033546445989  0.8370349664611094  0.4177322165385363
  0.8430419162404729  0.0062151249301615  0.0776272216640136
  0.8536777113881380  0.5012479995813219  0.1882523109106629
  0.8500964438206441  0.0095929646807234  0.3043224088045947
  0.8628462634041233  0.5007612309275629  0.4212194603846666
  0.1766018681134358  0.6733799979282039  0.0769695273360444
  0.1875180558372703  0.1692138834994671  0.1875826403823419
  0.1849405935325549  0.6763194463921930  0.3035990167896218
  0.1950539417126323  0.1639656644171290  0.4203906601865917
  0.5099179745570616  0.3412576944650027  0.0770796679432295
  0.5201225452599036  0.8351170030493625  0.1878260677445394
  0.5168559465356243  0.3426755227112632  0.3037769551334013
  0.5292923966432966  0.8344400628888771  0.4206926600759435
  0.4383675874650491  0.5135200929154426  0.5913575516851984
 
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
