! final sp for optimized cryst. str.

&control
  prefix='sext'
  pseudo_dir = './pseudo' 
  verbosity = 'high'
  calculation = 'scf'
  max_seconds = 3400
  wf_collect = .TRUE.
/

&SYSTEM
  ibrav = 0
  celldm(1) = 28.45738571
  nat = 428
  ntyp = 7
  nspin = 2
  tot_magnetization = 20.0
  ecutwfc = 35
  ecutrho = 280
  nbnd = 700
  vdw_corr = 'dft-d3'
  dftd3_version = 4
  dftd3_threebody = .FALSE.
  lda_plus_u = .TRUE.
  lda_plus_u_kind = 0  ! simplified version of Cococcioni and de Gironcoli
  Hubbard_U(1) = 2.00  ! 2.00 eV for Fe(II), vela2020:thermal_spin_crossover
/

&electrons
  conv_thr         = 1.0d-8
  electron_maxstep = 200
  mixing_beta      = 0.3        ! default 0.7
  startingpot       = 'atomic'
  startingwfc       = 'atomic+random'
  mixing_mode      = 'local-TF' ! plain/TF
  diagonalization  = 'david'    ! cg
 /

ATOMIC_SPECIES
  Fe   55.84500   fe_pbe_v1.5.uspp.F.UPF
  Cl   35.453     cl_pbe_v1.4.uspp.F.UPF
  Br   79.90400   br_pbe_v1.4.uspp.F.UPF
   N   14.00650   n_pbe_v1.2.uspp.F.UPF
   O   15.99900   o_pbe_v1.2.uspp.F.UPF
   C   12.01060   c_pbe_v1.2.uspp.F.UPF
   H    1.00750   h_pbe_v1.4.uspp.F.UPF

K_POINTS { gamma }

CELL_PARAMETERS (alat)
   1.006174599   0.000000184   0.006231775
   0.000000249   1.257430978   0.000000150
  -0.035965501   0.000000097   1.000151421

ATOMIC_POSITIONS (crystal)
Br            0.2087203803        0.0877350753        0.3885228576
Br            0.7087203457        0.4122649959        0.8885229366
Br            0.2912796543        0.5877350041        0.1114770634
Br            0.7912796197        0.9122649247        0.6114771424
Br            0.2485035780        0.9292289501        0.4636869479
Br            0.7485036287        0.5707711856        0.9636869783
Br            0.2514963713        0.4292288144        0.0363130217
Br            0.7514964220        0.0707710499        0.5363130521
Fe            0.5166841033        0.8885349557        0.0406020302
Fe            0.0166840203        0.6114651656        0.5406019183
Fe            0.9833159797        0.3885348344        0.4593980817
Fe            0.4833158967        0.1114650443        0.9593979698
Cl            0.5614219749        0.5054546072        0.2000617161
Cl            0.0614217522        0.9945448218        0.7000613668
Cl            0.9385782478        0.0054551782        0.2999386332
Cl            0.4385780251        0.4945453928        0.7999382839
O             0.4760158908        0.5067607518        0.2424818105
O             0.9760160851       -0.0067608986        0.7424819733
O             0.0239839149        1.0067608986        0.2575180267
O             0.5239841092        0.4932392482        0.7575181895
O             0.6226248313        0.5540855874        0.2453187171
O             0.1226249659        0.9459147857        0.7453187466
O             0.8773750341        0.0540852143        0.2546812534
O             0.3773751687        0.4459144126        0.7546812829
O             0.5972656637        0.4336406560        0.2007416323
O             0.0972655045        0.0663597474        0.7007417687
O             0.9027344955        0.9336402526        0.2992582313
O             0.4027343363        0.5663593440        0.7992583677
O             0.5487149207        0.5273815098        0.1056462700
O             0.0487151200        0.9726185189        0.6056462110
O             0.9512848800        0.0273814811        0.3943537890
O             0.4512850793        0.4726184902        0.8943537300
N             0.6484724224        0.9066744941        0.0162166553
N             0.1484717621        0.5933253814        0.5162167630
N             0.8515282379        0.4066746186        0.4837832370
N             0.3515275776        0.0933255059        0.9837833447
N             0.5461028113        0.9048089157        0.1734556045
N             0.0461028376        0.5951911299        0.6734552082
N             0.9538971624        0.4048088701        0.3265447918
N             0.4538971887        0.0951910843        0.8265443955
N             0.3854836621        0.9080743043        0.0664711773
N             0.8854838178        0.5919257591        0.5664710344
N             0.1145161822        0.4080742409        0.4335289656
N             0.6145163379        0.0919256957        0.9335288227
N             0.4876604928        0.9143074904        0.9094438304
N             0.9876605098        0.5856925304        0.4094441889
N             0.0123394902        0.4143074696        0.5905558111
N             0.5123395072        0.0856925096        0.0905561696
N             0.5116995203        0.7793977185        0.0257029928
N             0.0116997500        0.7206018680        0.5257030925
N             0.9883002500        0.2793981320        0.4742969075
N             0.4883004797        0.2206022815        0.9742970072
N             0.5183698810        0.6644114792        0.0420169994
N             0.0183702986        0.8355882943        0.5420178695
N             0.9816297014        0.1644117057        0.4579821305
N             0.4816301190        0.3355885208        0.9579830006
C             0.6856915427        0.9095334387        0.9337956314
C             0.1856923935        0.5904665047        0.4337953897
C             0.8143076065        0.4095334953        0.5662046103
C             0.3143084573        0.0904665613        0.0662043686
C             0.7179386265        0.9060311104        0.0777246404
C             0.2179392450        0.5939688903        0.5777242767
C             0.7820607550        0.4060311097        0.4222757233
C             0.2820613735        0.0939688896        0.9222753596
C             0.6293483955        0.9054129088        0.2136995953
C             0.1293481861        0.5945870593        0.7137005273
C             0.8706518139        0.4054129407        0.2862994727
C             0.3706516045        0.0945870912        0.7863004047
C             0.4866257552        0.9053926656        0.2413462248
C             0.9866258017        0.5946073771        0.7413462492
C             0.0133741983        0.4053926229        0.2586537508
C             0.5133742448        0.0946073344        0.7586537752
C             0.3480492735        0.9062139681        0.1487969717
C             0.8480492562        0.5937860771        0.6487976095
C             0.1519507438        0.4062139229        0.3512023905
C             0.6519507265        0.0937860319        0.8512030283
C             0.3161873161        0.9114175891        0.0049432509
C             0.8161867490        0.5885824626        0.5049432043
C             0.1838132510        0.4114175374        0.4950567957
C             0.6838126839        0.0885824109        0.9950567491
C             0.4044666375        0.9157605494        0.8689680636
C             0.9044670766        0.5842395447        0.3689674270
C             0.0955329234        0.4157604553        0.6310325730
C             0.5955333625        0.0842394506        0.1310319364
C             0.5471486577        0.9145025431        0.8416080215
C             0.0471484635        0.5854973826        0.3416070240
C             0.9528515365        0.4145026174        0.6583929760
C             0.4528513423        0.0854974569        0.1583919785
C             0.7810122483        0.9096243166        0.9431044373
C             0.2810116166        0.5903756853        0.4431043392
C             0.7189883834        0.4096243147        0.5568956608
C             0.2189877517        0.0903756834        0.0568955627
C             0.8012376502        0.9072939842        0.0329489700
C             0.3012374669        0.5927060668        0.5329491548
C             0.6987625331        0.4072939332        0.4670508452
C             0.1987623498        0.0927060158        0.9670510300
C             0.6223764370        0.9052461719        0.3092097810
C             0.1223765822        0.5947538518        0.8092085534
C             0.8776234178        0.4052461482        0.1907914466
C             0.3776235630        0.0947538281        0.6907902190
C             0.5333526769        0.9057047015        0.3264293504
C             0.0333521729        0.5942953783        0.8264303056
C             0.9666478271        0.4057046217        0.1735696944
C             0.4666473231        0.0942952985        0.6735706496
C             0.2527231227        0.9071914790        0.1392349858
C             0.7527229167        0.5928086357        0.6392351528
C             0.2472770833        0.4071913643        0.3607648472
C             0.7472768773        0.0928085210        0.8607650142
C             0.2327631693        0.9107427213        0.0493585820
C             0.7327636778        0.5892573317        0.5493584174
C             0.2672363222        0.4107426683        0.4506415826
C             0.7672368307        0.0892572787        0.9506414180
C             0.4115618188        0.9163979414        0.7734584830
C             0.9115612514        0.5836020538        0.2734580261
C             0.0884387486        0.4163979462        0.7265419739
C             0.5884381812        0.0836020586        0.2265415170
C             0.5006046295        0.9156065603        0.7565146985
C             1.0006048187        0.5843934301        0.2565159221
C            -0.0006048187        0.4156065699        0.7434840779
C             0.4993953705        0.0843934397        0.2434853015
C             0.6384809077        0.9130201690        0.8534395876
C             0.1384801693        0.5869799122        0.3534403742
C             0.8615198307        0.4130200878        0.6465596258
C             0.3615190923        0.0869798310        0.1465604124
C             0.7085855926        0.9057477187        0.1692796264
C             0.2085852191        0.5942523033        0.6692793184
C             0.7914147809        0.4057476967        0.3307206816
C             0.2914144074        0.0942522813        0.8307203736
C             0.3952332755        0.9053167433        0.2294131104
C             0.8952331111        0.5946833151        0.7294125327
C             0.1047668889        0.4053166849        0.2705874673
C             0.6047667245        0.0946832567        0.7705868896
C             0.3254298014        0.9152237445        0.9135539772
C             0.8254294384        0.5847764208        0.4135544000
C             0.1745705616        0.4152235792        0.5864456000
C             0.6745701986        0.0847762555        0.0864460228
C             0.8432729910        0.9114709365        0.8683304500
C             0.3432733749        0.5885288503        0.3683305091
C             0.6567266251        0.4114711497        0.6316694909
C             0.1567270090        0.0885290635        0.1316695500
C             0.8649593360        0.8381001319        0.8318975543
C             0.3649589357        0.6618997056        0.3318973479
C             0.6350410643        0.3381002944        0.6681026521
C             0.1350406640        0.1618998681        0.1681024457
C             0.8908837325        0.9068033731        0.0768969899
C             0.3908838254        0.5931964196        0.5768968356
C             0.6091161746        0.4068035804        0.4231031644
C             0.1091162675        0.0931966269        0.9231030101
C             0.9193776798        0.8345017155        0.1134226341
C             0.4193774916        0.6654981637        0.6134226234
C             0.5806225084        0.3345018363        0.3865773766
C             0.0806223202        0.1654982845        0.8865773659
C             0.6985680173        0.9021266335        0.3740943081
C             0.1985679158        0.5978733269        0.8740951631
C             0.8014320842        0.4021266731        0.1259048369
C             0.3014319827        0.0978733665        0.6259056919
C             0.7375564597        0.8276218848        0.3834710986
C             0.2375563172        0.6723782934        0.8834707422
C             0.7624436828        0.3276217066        0.1165292578
C             0.2624435403        0.1723781152        0.6165289014
C             0.4913303067        0.9058997374        0.4148552166
C             0.9913302216        0.5941003797        0.9148546753
C             0.0086697784        0.4058996203        0.0851453247
C             0.5086696933        0.0941002626        0.5851447834
C             0.4534877466        0.8340489048        0.4411313353
C             0.9534876609        0.6659510575        0.9411314909
C             0.0465123391        0.3340489425        0.0588685091
C             0.5465122534        0.1659510952        0.5588686647
C             0.1906776038        0.9038864632        0.2141095274
C             0.6906776027        0.5961135607        0.7141096167
C             0.3093223973        0.4038864393        0.2858903833
C             0.8093223962        0.0961135368        0.7858904726
C             0.1767856870        0.8288054509        0.2492062284
C             0.6767856018        0.6711946137        0.7492062421
C             0.3232143982        0.3288053863        0.2507937579
C             0.8232143130        0.1711945491        0.7507937716
C             0.1437539989        0.9130637050        0.0041027631
C             0.6437536282        0.5869362595        0.5041028660
C             0.3562463718        0.4130637405        0.4958971340
C             0.8562460011        0.0869362950        0.9958972369
C             0.1128333794        0.8416198125        0.9666879023
C             0.6128336129        0.6583802849        0.4666880192
C             0.3871663871        0.3416197151        0.5333119808
C             0.8871666206        0.1583801875        0.0333120977
C             0.3358089951        0.9149425145        0.7080173768
C             0.8358090218        0.5850573928        0.2080177183
C             0.1641909782        0.4149426072        0.7919822817
C             0.6641910049        0.0850574855        0.2919826232
C             0.3001685221        0.8402561246        0.6904114261
C             0.8001684905        0.6597436867        0.1904112943
C             0.1998315095        0.3402563133        0.8095887057
C             0.6998314779        0.1597438754        0.3095885739
C             0.5429449427        0.9126776419        0.6684604682
C             0.0429445525        0.5873222803        0.1684596623
C             0.9570554475        0.4126777197        0.8315403377
C             0.4570550573        0.0873223581        0.3315395318
C             0.5758807702        0.8385147316        0.6455479159
C             0.0758809195        0.6614853122        0.1455481889
C             0.9241190805        0.3385146878        0.8544518111
C             0.4241192298        0.1614852684        0.3544520841
C             0.5323930837        0.7270269861        0.0831710769
C             0.0323929606        0.7729739382        0.5831709121
C             0.9676070394        0.2270260618        0.4168290879
C             0.4676069163        0.2729730139        0.9168289231
C             0.4838453363        0.7478828559        0.9465142521
C             0.9838449956        0.7521172038        0.4465141093
C             0.0161550044        0.2478827962        0.5534858907
C             0.5161546637        0.2521171441        0.0534857479
C             0.4877771798        0.6760799193        0.9561894153
C             0.9877771779        0.8239201426        0.4561889619
C             0.0122228221        0.1760798574        0.5438110381
C             0.5122228202        0.3239200807        0.0438105847
C             0.5648661905        0.7335228492        0.1766807761
C             0.0648664144        0.7664768631        0.6766809328
C             0.9351335856        0.2335231369        0.3233190672
C             0.4351338095        0.2664771508        0.8233192239
C             0.1595739219        0.0000107315        0.4323606222
C             0.6595737019        0.4999899889        0.9323585498
C             0.3404262981        0.5000100111        0.0676414502
C             0.8404260781        0.9999892685        0.5676393778
H             0.5293181086        0.6152704635        0.0711061809
H             0.0293182755        0.8847294147        0.5711062439
H             0.9706817245        0.1152705853        0.4288937561
H             0.4706818914        0.3847295365        0.9288938191
H             0.6771789553        0.9154803550        0.7934457026
H             0.1771791359        0.5845195755        0.2934452640
H             0.8228208641        0.4154804245        0.7065547360
H             0.3228210447        0.0845196450        0.2065542974
H             0.7692814498        0.9072581582        0.2103407824
H             0.2692815600        0.5927418973        0.7103407922
H             0.7307184400        0.4072581027        0.2896592078
H             0.2307185502        0.0927418418        0.7896592176
H             0.3564416391        0.9057809306        0.2894471825
H             0.8564415719        0.5942192213        0.7894472964
H             0.1435584281        0.4057807787        0.2105527036
H             0.6435583609        0.0942190694        0.7105528175
H             0.2647688762        0.9183538640        0.8726092933
H             0.7647689694        0.5816464452        0.3726094197
H             0.2352310306        0.4183535548        0.6273905803
H             0.7352311238        0.0816461360        0.1273907067
H             0.9052173100        0.9376814211        0.8900479795
H             0.4052171878        0.5623187185        0.3900479439
H             0.5947828122        0.4376812815        0.6099520561
H             0.0947826900        0.0623185789        0.1099520205
H             0.8158675676        0.9443417427        0.8138181060
H             0.3158673971        0.5556579244        0.3138178095
H             0.6841326029        0.4443420756        0.6861821905
H             0.1841324324        0.0556582573        0.1861818940
H             0.8932643273        0.9452564745        0.1317882563
H             0.3932641692        0.5547433500        0.6317883751
H             0.6067358308        0.4452566500        0.3682116249
H             0.1067356727        0.0547435255        0.8682117437
H             0.9393338929        0.9250006431        0.0286706808
H             0.4393338488        0.5749992105        0.5286705885
H             0.5606661512        0.4250007895        0.4713294115
H             0.0606661071        0.0749993569        0.9713293192
H             0.6774584710        0.9205172478        0.4395898769
H             0.1774584191        0.5794828884        0.9395895036
H             0.8225415809        0.4205171116        0.0604104964
H             0.3225415290        0.0794827522        0.5604101231
H             0.7509662066        0.9386501083        0.3539506169
H             0.2509662177        0.5613497860        0.8539505876
H             0.7490337823        0.4386502140        0.1460494124
H             0.2490337934        0.0613498917        0.6460493831
H             0.4379091916        0.9455625346        0.4152700692
H             0.9379091269        0.5544373958        0.9152700281
H             0.0620908731        0.4455626042        0.0847299719
H             0.5620908084        0.0544374654        0.5847299308
H             0.5406184202        0.9230915104        0.4657333963
H             0.0406185866        0.5769084232        0.9657334646
H             0.9593814134        0.4230915768        0.0342665354
H             0.4593815798        0.0769084896        0.5342666037
H             0.1264218664        0.9265085357        0.1932014975
H             0.6264217471        0.5734914474        0.6932014285
H             0.3735782529        0.4265085526        0.3067985715
H             0.8735781336        0.0734914643        0.8067985025
H             0.2159287075        0.9376840117        0.2689163505
H             0.7159286529        0.5623160249        0.7689164407
H             0.2840713471        0.4376839751        0.2310835593
H             0.7840712925        0.0623159883        0.7310836495
H             0.1442347900        0.9516724552        0.9493407686
H             0.6442348557        0.5483275308        0.4493406983
H             0.3557651443        0.4516724692        0.5506593017
H             0.8557652100        0.0483275448        0.0506592314
H             0.0952850745        0.9326957592        0.0514681875
H             0.5952851926        0.5673043070        0.5514680618
H             0.4047148074        0.4326956930        0.4485319382
H             0.9047149255        0.0673042408        0.9485318125
H             0.3563967186        0.9384490226        0.6449339483
H             0.8563967323        0.5615507111        0.1449338765
H             0.1436032677        0.4384492889        0.8550661235
H             0.6436032814        0.0615509774        0.3550660517
H             0.2816269404        0.9483925512        0.7311581887
H             0.7816268592        0.5516072148        0.2311582737
H             0.2183731408        0.4483927852        0.7688417263
H             0.7183730596        0.0516074488        0.2688418113
H             0.5990149704        0.9499365012        0.6672153573
H             0.0990150139        0.5500634078        0.1672154234
H             0.9009849861        0.4499365922        0.8327845766
H             0.4009850296        0.0500634988        0.3327846427
H             0.4950838668        0.9308178524        0.6167800161
H             0.9950842449        0.5691822033        0.1167803422
H             0.0049157551        0.4308177967        0.8832196578
H             0.5049161332        0.0691821476        0.3832199839
H             0.8956151012        0.8045856603        0.8839340566
H             0.3956150014        0.6954142972        0.3839340483
H             0.6043849986        0.3045857028        0.6160659517
H             0.1043848988        0.1954143397        0.1160659434
H             0.9109119008        0.8425312861        0.7769468196
H             0.4109117454        0.6574686408        0.2769468497
H             0.5890882546        0.3425313592        0.7230531503
H             0.0890880992        0.1574687139        0.2230531804
H             0.8048347564        0.8109434086        0.8068861605
H             0.3048348612        0.6890565278        0.3068859636
H             0.6951651388        0.3109434722        0.6931140364
H             0.1951652436        0.1890565914        0.1931138395
H             0.8743224817        0.8162690928        0.1646080624
H             0.3743225280        0.6837308342        0.6646081291
H             0.6256774720        0.3162691658        0.3353918709
H             0.1256775183        0.1837309072        0.8353919376
H             0.9861320182        0.8374528152        0.1442116641
H             0.4861319101        0.6625470485        0.6442114281
H             0.5138680899        0.3374529515        0.3557885719
H             0.0138679818        0.1625471848        0.8557883359
H             0.9196873242        0.7945296667        0.0603008733
H             0.4196873707        0.7054702306        0.5603008506
H             0.5803126293        0.2945297694        0.4396991494
H             0.0803126758        0.2054703333        0.9396991267
H             0.6873044458        0.7899068145        0.4051996403
H             0.1873042331        0.7100932478        0.9051996815
H             0.8126957669        0.2899067522        0.0948003185
H             0.3126955542        0.2100931855        0.5948003597
H             0.7928745082        0.8268254467        0.4324674983
H             0.2928744896        0.6731745268        0.9324676140
H             0.7071255104        0.3268254732        0.0675323860
H             0.2071254918        0.1731745533        0.5675325017
H             0.7624008923        0.8086725952        0.3197384509
H             0.2624007364        0.6913273863        0.8197385007
H             0.7375992636        0.3086726137        0.1802614993
H             0.2375991077        0.1913274048        0.6802615491
H             0.4018286391        0.8166523338        0.3930619744
H             0.9018284512        0.6833477107        0.8930619783
H             0.0981715488        0.3166522893        0.1069380217
H             0.5981713609        0.1833476662        0.6069380256
H             0.4240474112        0.8366046682        0.5070739303
H             0.9240474123        0.6633953216        1.0070738965
H             0.0759525877        0.3366046784       -0.0070738965
H             0.5759525888        0.1633953318        0.4929260697
H             0.5052503789        0.7931946923        0.4435829711
H             1.0052503795        0.7068053581        0.9435830495
H            -0.0052503795        0.2931946419        0.0564169505
H             0.4947496211        0.2068053077        0.5564170289
H             0.1497744732        0.7944169304        0.1961479355
H             0.6497741907        0.7055830816        0.6961479904
H             0.3502258093        0.2944169184        0.3038520096
H             0.8502255268        0.2055830696        0.8038520645
H             0.1303681534        0.8285238087        0.3041303744
H             0.6303680801        0.6714762626        0.8041303196
H             0.3696319199        0.3285237374        0.1958696804
H             0.8696318466        0.1714761913        0.6958696256
H             0.2394321776        0.8053538617        0.2738303369
H             0.7394321430        0.6946462462        0.7738303501
H             0.2605678570        0.3053537538        0.2261696499
H             0.7605678224        0.1946461383        0.7261696631
H             0.1580891064        0.8225031551        0.9161682434
H             0.6580890124        0.6774968754        0.4161684062
H             0.3419109876        0.3225031246        0.5838315938
H             0.8419108936        0.1774968449        0.0838317566
H             0.0466541101        0.8462488680        0.9349197752
H             0.5466540967        0.6537513020        0.4349199460
H             0.4533459033        0.3462486980        0.5650800540
H             0.9533458899        0.1537511320        0.0650802248
H             0.1101997463        0.8013442221        0.0193206588
H             0.6101998423        0.6986558330        0.5193208753
H             0.3898001577        0.3013441670        0.4806791247
H             0.8898002537        0.1986557779        0.9806793412
H             0.3516148455        0.8056476089        0.6640822168
H             0.8516147811        0.6943521642        0.1640818862
H             0.1483852189        0.3056478358        0.8359181138
H             0.6483851545        0.1943523911        0.3359177832
H             0.2444208888        0.8417832475        0.6418957214
H             0.7444207903        0.6582165954        0.1418958308
H             0.2555792097        0.3417834046        0.8581041692
H             0.7555791112        0.1582167525        0.3581042786
H             0.2768156122        0.8159342902        0.7518785925
H             0.7768155455        0.6840656004        0.2518785518
H             0.2231844545        0.3159343996        0.7481214482
H             0.7231843878        0.1840657098        0.2481214075
H             0.6260969582        0.8206494497        0.6948709723
H             0.1260968379        0.6793504776        0.1948707556
H             0.8739031621        0.3206495224        0.8051292444
H             0.3739030418        0.1793505503        0.3051290277
H             0.6057144040        0.8375918830        0.5797826284
H             0.1057143985        0.6624080110        0.0797825540
H             0.8942856015        0.3375919890        0.9202174460
H             0.3942855960        0.1624081170        0.4202173716
H             0.5215275937        0.7998946728        0.6453653094
H             0.0215274697        0.7001053255        0.1453651426
H             0.9784725303        0.2998946745        0.8546348574
H             0.4784724063        0.2001053272        0.3546346906
H             0.4629856383        0.7790454593        0.8891225800
H             0.9629856299        0.7209547094        0.3891227525
H             0.0370143701        0.2790452906        0.6108772475
H             0.5370143617        0.2209545407        0.1108774200
H             0.4704889678        0.6334672467        0.9104539814
H             0.9704890696        0.8665328557        0.4104542082
H             0.0295109304        0.1334671443        0.5895457918
H             0.5295110322        0.3665327533        0.0895460186
H             0.6261217079        0.7647613679        0.1812672293
H             0.1261218765        0.7352386874        0.6812672812
H             0.8738781235        0.2647613126        0.3187327188
H             0.3738782921        0.2352386321        0.8187327707
H             0.5783293261        0.6809665062        0.2050659935
H             0.0783296059        0.8190335876        0.7050659077
H             0.9216703941        0.1809664124        0.2949340923
H             0.4216706739        0.3190334938        0.7949340065
H             0.5159650261        0.7603993288        0.2175315172
H             0.0159653127        0.7396007895        0.7175316793
H             0.9840346873        0.2603992105        0.2824683207
H             0.4840349739        0.2396006712        0.7824684828
H             0.1174708489        0.9786804448        0.3785794066
H             0.6174715249        0.5213193688        0.8785802301
H             0.3825284751        0.4786806312        0.1214197699
H             0.8825291511        0.0213195552        0.6214205934
H             0.1239687477        0.0114849363        0.4928131159
H             0.6239682119        0.4885150612       -0.0071860100
H             0.3760317881        0.5114849388        1.0071860100
H             0.8760312523        0.9885150637        0.5071868841


