Model name: model_name=Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001
a1: a1=[-1, 1, 0]
a2: a2=[0, 0, 1]
a3: a3=[1, 1, 0]
Species: species=Fe
Lattice type: short_name=fcc
Lattice constant (meters) and cohesive energy (J): a=3.627988576889038
cohesive_energy=4.340362246007757
mass=55.845
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=180.0
Max. denominator: max_denominator=8
Atom deletion cutoff distance (as fraction of lattice parameter): cutoff_distance=0.5
Min. number unit cell repetitions along x direction: x_repeat=1
Min. number unit cell repetitions along z direction: z_repeat=1
Min. cell height (Angstroms): min_cell_height=10.0
Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25


Isolated atom energy: -1.72571630673144e-17 eV

========================================
theta = 0.0
========================================

Energy: 0.016646960808876936
Energy: 2.233649717393505
Energy: 0.016646960808876936
Energy: 2.2336497173950267
Energy: 0.016646960808876936
Energy: 2.2336497173953385
Energy: 2.2336497173950267
Energy: 1.3584097227538356
Energy: 2.2336497173938166
Energy: 1.5286860432361842
Energy: 2.2336497173947154
Energy: 1.5286860432377065
Energy: 0.016646960809188302
Energy: 2.2336497173962377
Energy: 0.016646960808876936
Energy: 2.2336497173956498
Energy: 0.016646960808876936
Energy: 2.233649717395961
Energy: 2.2336497173950267
Energy: 1.5286860432377065
Energy: 2.233649717395961
Energy: 1.5286860432392286
Energy: 2.233649717395961
Energy: 1.5286860432370837
Energy: 0.016646960808876936
Energy: 2.2336497173947154
Energy: 0.016646960808876936
Energy: 2.2336497173953385
Energy: 0.016646960808876936
Energy: 2.2336497173953385
Energy: 2.2336497173947154
Energy: 1.5286860432370837
Energy: 2.2336497173947154
Energy: 1.5286860432364955
Energy: 2.2336497173962377
Energy: 1.5286860432367724

minimum gb energy = 0.016646960808876936 eV
minimum distance =  2.33643398294591 Angstroms
sigma value = 1


========================================
theta = 20.049975724151484
========================================

Energy: -4.7542327335012695
Energy: -5.953615205256308
Energy: -6.228462702417323
Energy: -5.958028552657583
Energy: -6.712483915503468
Energy: -5.957378219193387
Energy: -5.9042063837878045
Energy: -7.792085208555874
Energy: -6.142528197631586
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Energy: -6.1547932220019845
Energy: -7.6803994592709595
Energy: 1.3103313533638044
Energy: -7.989831458866791
Energy: 1.3103140479863
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Energy: -6.749900300681633
Energy: -7.496544445117522
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Energy: 1.3790891342260332
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Energy: -6.740198644484728
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Energy: -6.860622191500741
Energy: -7.738733476925369
Energy: -6.696847928570749
Energy: -6.698754968488843
Energy: -6.328934676348823
Energy: -7.023134345825417
Energy: -6.29172204110407
Energy: -6.873768118129718
Energy: -6.120218655830365
Energy: -6.521161030384371
Energy: -5.7594085884648045
Energy: -6.0078966593447305
Energy: -7.201561643039129
Energy: -6.585951914196137
Energy: -7.204386595189197
Energy: -8.11783657477563
Energy: -5.419547749860858
Energy: -8.04736989407074
Energy: -5.443843203139452
Energy: -8.122192550242149
Energy: -5.442565188468808
Energy: 0.8912441506857565
Energy: -6.40912798381178
Energy: -5.764554291163089
Energy: -5.945076483507171
Energy: -6.9397965269617155
Energy: -5.814915206146371
Energy: -7.518160423048993
Energy: -6.167357388902297
Energy: -8.24047595367439
Energy: -7.2604433659731695
Energy: -6.2265344935506945
Energy: -7.22607999091321
Energy: -7.255055888387487
Energy: 1.6594474099399013
Energy: -7.658132921051357
Energy: 1.659445396904904
Energy: -7.407178019061066
Energy: 1.6594402828321768

minimum gb energy = -8.456232237470799 eV
minimum distance =  2.22367141226743 Angstroms
sigma value = 33


========================================
theta = 22.84350731792459
========================================

Energy: 1.576060745872224
Energy: -5.764189110075483
Energy: 1.4937639726588343
Energy: -5.503638247041347
Energy: -5.036858094870713
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Energy: -5.693691190866657
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Energy: 1.1674634924183487
Energy: -5.507081589730283
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Energy: 0.9109688871699568
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Energy: 0.8066598670279872
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Energy: 1.0493162689192104
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Energy: -6.646814370167016
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Energy: 1.6365533572134734
Energy: 1.4915742487398407
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Energy: 1.491574276583111
Energy: -6.7991378237066975
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Energy: -6.856037670039084
Energy: 0.9112272355457972
Energy: -4.261991201578162
Energy: -6.47661671593831
Energy: -5.098754019971614
Energy: -6.023833656298932
Energy: 1.5235432893701752
Energy: -4.815652019130028
Energy: 1.5235432275525742
Energy: -5.168346852162465
Energy: 1.5235430921854287
Energy: -4.839953363532711
Energy: -6.722777847656284
Energy: -6.234464040318977
Energy: -5.761679303331371
Energy: -5.479718158068833
Energy: -6.468319921151438
Energy: -5.580452287295024
Energy: -4.9155308205162225
Energy: -6.562199164097038
Energy: -4.94715698921289
Energy: -5.764169603622802
Energy: -6.017051556980708
Energy: -5.8359231015022655
Energy: 1.4926347484949603
Energy: -5.290883040969044
Energy: 1.4926347113136418
Energy: -5.186125649479756
Energy: 1.4926346144901135
Energy: -5.136430681744856
Energy: -6.432219649080433
Energy: 0.8123198395305097
Energy: -5.02063410528767
Energy: 0.8123198395219834
Energy: -5.472706764992739
Energy: 0.8123198395219834
Energy: 0.9203843078224329
Energy: 0.8755776111698441
Energy: 0.9203843078232854
Energy: 0.8755776111753861
Energy: 0.9203843078262696
Energy: 0.8755776111749599

minimum gb energy = -7.180888662035511 eV
minimum distance =  2.25729812959372 Angstroms
sigma value = 51


========================================
theta = 26.525352016609688
========================================

Energy: -2.539090802977256
Energy: -2.0747067598580933
Energy: -2.8869079246498957
Energy: -2.076214054536885
Energy: -2.7546935478330057
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Energy: -3.8069377733924736
Energy: -4.501500983368146
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Energy: -3.506803947592347
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Energy: -4.333257526333872
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Energy: -4.754221894135924
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Energy: -4.302933522779419
Energy: -4.399058590958276
Energy: -3.6227628530674334
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Energy: -3.511140945955492
Energy: -4.425572519424648
Energy: -4.56506534497465
Energy: -4.758618225769163
Energy: -4.564363938257666
Energy: -4.708786791033041
Energy: -4.647018373534126
Energy: -4.8457544685436575
Energy: -4.763193983986933
Energy: -2.409559053465917
Energy: -4.75855003844541
Energy: -2.405818884375473
Energy: -4.7591348662055575
Energy: -2.4025492254635803
Energy: -4.707238145132279
Energy: -2.9638779568029476
Energy: -4.058000583261791
Energy: -2.9459018000663515
Energy: -4.682427146508715
Energy: -2.9264303172236286
Energy: 1.3792165014313709
Energy: -3.8157825115090174
Energy: 1.3792164319606457
Energy: -2.509847368389335
Energy: 1.3792162291612704
Energy: -2.3958556529619663

minimum gb energy = -4.891564548748224 eV
minimum distance =  2.26294220092795 Angstroms
sigma value = 19


========================================
theta = 31.586338096527925
========================================

Energy: 0.9500978280867167
Energy: 0.9055884269551628
Energy: 0.9500978280843732
Energy: 0.905588426948132
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Energy: 1.1834304372932563
Energy: 0.8704773340550723
Energy: 1.1834168787517556
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Energy: 1.1833737284802905
Energy: 0.8704773340521428
Energy: 0.9385843057767668
Energy: 0.9474281161833175
Energy: 0.9385843057738372
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Energy: 0.9474281161768725
Energy: 0.9386082707999037
Energy: 0.9474483112403265
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Energy: 0.9474483112543882
Energy: 1.1835620960803723
Energy: 0.8704688851219523
Energy: 1.1835467401754034
Energy: 0.8704688851225383
Energy: 1.1835115455142025
Energy: 0.8704688851219523
Energy: 0.8676340776141155
Energy: -2.0162702566429007
Energy: 0.8676340775907058
Energy: -3.33504979144539
Energy: 0.8676340776064987
Energy: -4.857055806819705
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Energy: 1.391400600534951
Energy: -3.4523662540705833
Energy: 1.3906821067410384
Energy: -3.0081553345429346
Energy: -3.225858744963316
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Energy: -3.9493092967483356
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Energy: -3.4488573212306153
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Energy: -4.422433208581616
Energy: 0.8676403067496641
Energy: -2.8685695927624306
Energy: 0.8676403069241854
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Energy: 0.8704773340544865
Energy: 1.1834153500109712
Energy: 0.8704773340580019
Energy: 1.1833760946416
Energy: 0.8704773340597595
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Energy: 0.9385843057568458
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Energy: 0.8704688851190229
Energy: 1.1835094704212072
Energy: 0.8704688851207805
Energy: 0.8676340771280237
Energy: -2.018739945624332
Energy: 0.867634077266245
Energy: -3.2122808286088547
Energy: 0.8676340773915763
Energy: -4.114345395276438
Energy: -2.6096225947283105
Energy: 1.3913999327425228
Energy: -3.868549227019724
Energy: 1.3906768180387685
Energy: -4.044674726114513
Energy: -4.341524051709868
Energy: 0.9500978280861307
Energy: 0.9055884269457883
Energy: 0.9500978280855449
Energy: 0.9055884269457883
Energy: 0.9500978280861307
Energy: 0.9055884269452025
Energy: -4.260744113710105
Energy: 1.391259381715055
Energy: -3.0108629960643696
Energy: 1.391185159250258
Energy: -3.4082281037811852
Energy: -4.485740736591498
Energy: 0.8676403069452778
Energy: -3.1236327187851605
Energy: 0.8676403072749851
Energy: -4.537463317850261
Energy: 0.8676403067959243
Energy: -3.988230825068327

minimum gb energy = -4.857055806819705 eV
minimum distance =  2.15401436041282 Angstroms
sigma value = 27


========================================
theta = 38.94244126898138
========================================

Energy: 0.9051882455918684
Energy: 0.8993180615254713
Energy: 0.9051882455760815
Energy: 0.899318061759275
Energy: 0.9051882454900033
Energy: 0.8993180616273038
Energy: -2.279419845758569
Energy: -2.2444709462123904
Energy: -2.227213470719168
Energy: -2.1861523796994975
Energy: -2.228809408481033
Energy: -2.2707342667297747
Energy: 0.9208740699398881
Energy: 1.0344830238937905
Energy: 0.9208740747384419
Energy: -2.7037932513930945
Energy: 0.9208740761428624
Energy: -2.670163237213462
Energy: -2.042342887499079
Energy: 0.8796097056936836
Energy: -2.0656111323776
Energy: 0.8796097056979891
Energy: -2.0334090184319016
Energy: 0.8796097057022947
Energy: -2.152131660276834
Energy: 0.8774296847300033
Energy: -2.1466512608934334
Energy: 0.8774299580905844
Energy: -2.050705638061165
Energy: 0.8774294228271414
Energy: -2.222835941917535
Energy: -2.6051625196115413
Energy: -2.2318519377335235
Energy: -2.681752881814612
Energy: -2.1514453303553993
Energy: -2.6067098333549654
Energy: -1.8615972266446474
Energy: -2.217840398883387
Energy: -1.763757073449795
Energy: -2.205650167165714
Energy: -1.9038426845051684
Energy: -2.1973164150589395
Energy: 0.9054218709490361
Energy: -2.143607341989399
Energy: 0.905421870964823
Energy: -2.370555864165469
Energy: 0.9054218709375872
Energy: -2.190679460443937
Energy: 1.319661663291532
Energy: 0.9183099967239399
Energy: -2.3768998693441374
Energy: 0.9183099967325509
Energy: -2.298896192390925
Energy: 0.9183099967095881
Energy: 1.0262624099068374
Energy: -2.14880097677165
Energy: 1.0262624099957858
Energy: -2.1254154071497613
Energy: 1.0262624097145885
Energy: -2.107100961684119
Energy: 1.0711303164089714
Energy: 0.8785561923497467
Energy: 1.0711302339228042
Energy: 0.8785561923540524
Energy: 0.900606835116596
Energy: 0.8785561923468763
Energy: -2.02791018843439
Energy: -2.31541634730814
Energy: -1.9922447565500125
Energy: -2.289561305222207
Energy: -2.020200475325584
Energy: -2.2503695716321555

minimum gb energy = -2.7037932513930945 eV
minimum distance =  2.23784879437629 Angstroms
sigma value = 9


========================================
theta = 44.00342734889962
========================================

Energy: -7.011163727312936
Energy: -6.601169842596604
Energy: -6.770353619687213
Energy: -6.239706944171318
Energy: -6.227433792364317
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Energy: -6.849740844089066
Energy: -6.187336835216269
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Energy: -6.734524419324195
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Energy: -6.972881326151126
Energy: -6.808330626143095
Energy: -7.412732392162852
Energy: -6.240783053549165
Energy: -7.568650078961557
Energy: -7.536497643414686
Energy: -6.436545865789176
Energy: -7.461768343044299
Energy: -6.361915449787017
Energy: -7.461364717964749
Energy: -7.331990193409471
Energy: -7.2424428868185915
Energy: -7.167632797295403
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Energy: -7.708494051453873
Energy: -6.51181034144868
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Energy: -6.869561940400131
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Energy: -6.870308855533804
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Energy: 0.8592106216986081
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Energy: 0.8591826320820272
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Energy: -4.478217416655547
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Energy: -7.010211727353739
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Energy: -7.229580126435517
Energy: -7.30942682511968
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Energy: -6.213468179056252
Energy: -6.947921587925804
Energy: -7.386839733045852
Energy: -6.962018570122246
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Energy: -6.836744995193394
Energy: -6.725821474664167
Energy: -6.772587082756652
Energy: -6.918803915941508
Energy: -7.328007930139947
Energy: -6.900804085057483
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Energy: -6.612602253355266
Energy: -5.570385221912692
Energy: -7.357030355357584
Energy: -7.824385042823924
Energy: -6.826341527686546
Energy: -6.4406965140057455
Energy: -6.311337998850219
Energy: -7.420649242605227
Energy: -6.468082021311714
Energy: -6.94774530771572
Energy: -6.284469455988569
Energy: -7.368871059253119
Energy: -4.423318876205492
Energy: -7.216986053226155
Energy: -3.952449111889649
Energy: -6.85068402978714
Energy: -7.13118894627421
Energy: -6.9587664124998385
Energy: -6.2758011546754755
Energy: -6.487005192581775
Energy: -6.967077538156237
Energy: -6.555193564858976
Energy: -6.298645006603132
Energy: -5.870307263109281
Energy: -6.822917312239208
Energy: -5.813264877041669
Energy: -6.329258075516983
Energy: -6.663705017310367
Energy: -7.059598991395774
Energy: -6.132617305497741
Energy: -6.626766833729241
Energy: -7.4033350406178435
Energy: -6.6814339809216605
Energy: -7.224942611026402
Energy: -6.639560171501802
Energy: -6.800786254726347
Energy: -6.251361072329027
Energy: -7.152520267933769

minimum gb energy = -7.824385042823924 eV
minimum distance =  2.16578947479919 Angstroms
sigma value = 57


========================================
theta = 50.47880364135782
========================================

Energy: 1.0198357399186497
Energy: -4.071271196278547
Energy: 0.7508781481880601
Energy: -4.076671099365526
Energy: 1.0198357399177316
Energy: -4.0735019407021955
Energy: 0.8423741217515784
Energy: -4.431473712389992
Energy: 0.8423741537561417
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Energy: 0.8423741483133204
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Energy: -4.559200005351709
Energy: -3.9025443856894495
Energy: -4.532226993217061
Energy: -4.539628072460733
Energy: -4.540941579273319
Energy: -4.548855843359478
Energy: -3.282733345170209
Energy: -1.6233417501070067
Energy: -3.3039815619969284
Energy: -1.6257280266806067
Energy: -3.3095272431683886
Energy: -1.6389105449418395
Energy: 0.6314273294395498
Energy: 0.8384379238443698
Energy: 0.6314273355530962
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Energy: -4.004376280538178
Energy: -5.388763964646786
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Energy: -2.339162717649717
Energy: 0.8415364407572404
Energy: 0.6266868579716225
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Energy: 0.6266868034388033
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Energy: 0.6266868513570877
Energy: -3.6793587154088994
Energy: -1.6180716797312389
Energy: -4.174474193378659
Energy: -1.6123363125239396
Energy: -3.7963154262239103
Energy: -1.6171210752861194
Energy: -2.4835941000739092
Energy: -4.667396931356506
Energy: -4.960421723538435
Energy: -4.588513424676167
Energy: -4.83587398321138
Energy: -4.588919855491437
Energy: 0.6313864516428719
Energy: -3.898069581667139
Energy: 0.6313866426041441
Energy: -3.8483488038092974
Energy: 0.6313866404139723
Energy: -4.004449887112687
Energy: 1.0198357399177316
Energy: -4.071504333125397
Energy: 0.7508781481862241
Energy: -4.011710904161611
Energy: 1.0198357399177316
Energy: -4.069674542170705
Energy: 0.842374160144946
Energy: -4.406381716943736
Energy: 0.842374164945499
Energy: -4.419015263210133
Energy: 0.8423741551095244
Energy: -4.406255854189068
Energy: -4.565875334519691
Energy: -4.955382191856798
Energy: -4.543539180458161
Energy: -4.561653802465297
Energy: -4.559221697965411
Energy: -4.5559631407656305
Energy: -3.306278731490859
Energy: -1.6207194308562003
Energy: -3.4233027210507867
Energy: -1.620741236503017
Energy: -3.317495843261799
Energy: -1.6249301548397266
Energy: 0.631427344406412
Energy: 0.8384378409661192
Energy: 0.6314272991948096
Energy: 0.8384376932492127
Energy: 0.631427344867011
Energy: 0.8384377442541242
Energy: -4.102195950785593
Energy: -4.611311828637502
Energy: -4.073439396574837
Energy: -4.139962534972466
Energy: -3.9415758800107064
Energy: -4.7106693446830645
Energy: -4.193374251832486
Energy: -4.861076495685622
Energy: -4.318697972976878
Energy: -2.4580879986387036
Energy: -4.447671996724998
Energy: -4.874828684379389
Energy: 0.8415364888077086
Energy: 0.6266869906620421
Energy: 0.8415364496032127
Energy: 0.626686986927639
Energy: 0.8415364248930466
Energy: 0.6266868072438049

minimum gb energy = -5.388763964646786 eV
minimum distance =  2.41627287755793 Angstroms
sigma value = 11


========================================
theta = 55.8767054592047
========================================

Energy: -6.48510118838429
Energy: -5.297403556200702
Energy: -6.645655643831085
Energy: -6.551752458081635
Energy: -6.7700391412887315
Energy: -5.410449365026408
Energy: -7.767822315871886
Energy: -7.691370932161322
Energy: -7.171252965298348
Energy: -7.610800273303623
Energy: -8.156817103702656
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minimum gb energy = -8.188609353271456 eV
minimum distance =  2.16203198046587 Angstroms
sigma value = 41


========================================
theta = 58.99241699313286
========================================

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