Model name: model_name=MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_000
a1: a1=[1, -1, 0]
a2: a2=[1, 1, -2]
a3: a3=[1, 1, 1]
Species: species=Fe
Lattice type: short_name=fcc
Lattice constant (meters) and cohesive energy (J): a=3.604128666222096
cohesive_energy=4.173343107524021
mass=55.845
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=60.0
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: 0.0 eV

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

Energy: 0.01987739859406446
Energy: 0.5695944947234546
Energy: -0.7685002571721454
Energy: 0.5695668727585504
Energy: 0.01987739859406446
Energy: 0.5695944947226818
Energy: -1.0761507420879408
Energy: 0.5447947459504029
Energy: -0.11012082600046139
Energy: 0.08507148434755746
Energy: -0.10993915592110527
Energy: 0.5447947444644393
Energy: -0.11013406996277943
Energy: 0.08507148434807266
Energy: 0.01987739859406446
Energy: 0.5695944947229394
Energy: -0.7778850809186144
Energy: 0.5695668727578063
Energy: 0.01987739859406446
Energy: 0.5695944947214223
Energy: -0.9872380357680305
Energy: 0.5447947474018472
Energy: -0.1101534275611743
Energy: 0.08507148434755746
Energy: -1.4249949382173785
Energy: 0.5447947483596016
Energy: -0.11011825000142932
Energy: 0.08507148434807266
Energy: 0.01987739859406446
Energy: 0.5695944947224528
Energy: -1.1503701035472325
Energy: 0.5695668727580638
Energy: 0.01987739859406446
Energy: 0.5695944947229394
Energy: -1.1506051298298634
Energy: 0.5447947474001011
Energy: -0.1101482028819896
Energy: 0.08507148434755746
Energy: -1.4293881156643502
Energy: 0.544794744658303
Energy: -0.11012832135136601
Energy: 0.08507148434781504

minimum gb energy = -1.4293881156643502 eV
minimum distance =  2.42477894841065 Angstroms
sigma value = 5


========================================
theta = 24.43269767945453
========================================

Energy: -2.284360214965043
Energy: -2.837576877467404
Energy: -2.5315150239476183
Energy: -2.9789467995576806
Energy: -2.28436021496812
Energy: -2.8375769480554673
Energy: -2.531515023966082
Energy: -2.800666861805943
Energy: -2.3653118185692783
Energy: -2.5878841852641377
Energy: -3.189345995421477
Energy: -2.8006668644481123
Energy: -2.365307445604503
Energy: -2.5878841608663694
Energy: -2.8109114576833827
Energy: -2.8094190358812856
Energy: -2.3124779014636188
Energy: -2.3909282662602824
Energy: -2.810911028861211
Energy: -2.809419035918212
Energy: -2.312477901525163
Energy: -2.8823085726264686
Energy: -2.9274620182784212
Energy: -2.555172147151378
Energy: -3.2377573626175296
Energy: -2.882307729897033
Energy: -2.927580863741463
Energy: -2.5551721475143236
Energy: -2.8888025746347847
Energy: -2.8178115424153845
Energy: -2.5941502343480174
Energy: -2.662774635726315
Energy: -2.888802581149458
Energy: -2.8178111019694914
Energy: -2.5941502324870735
Energy: -2.6721837076665707
Energy: -2.5986900583903734
Energy: -2.867202394815558
Energy: -2.983423350619885
Energy: -2.6721837076604165
Energy: -2.598690362033954
Energy: -2.8672023948647376
Energy: -2.347653249869984
Energy: -2.517050546710775
Energy: -2.9006707975644743
Energy: -2.703829256766493
Energy: -2.347653249925318
Energy: -2.5170505447544933
Energy: -2.3362730150409754
Energy: -2.416638672500548
Energy: -2.848923568181273
Energy: -2.7295766077095514
Energy: -3.2425017205043822
Energy: -2.4166386725036255
Energy: -2.848923538003955
Energy: -2.7295764490316836
Energy: -3.211078112623261
Energy: -2.8261808511547493
Energy: -2.532259117616948
Energy: -3.4204960833118103
Energy: -3.2107241074613535
Energy: -2.826180862836882
Energy: -2.5334126433995983
Energy: -3.32892282236831
Energy: -2.455531149730601
Energy: -2.538956424665078
Energy: -2.7280323004600455
Energy: -3.3289232438760625
Energy: -2.455531157506437
Energy: -2.538956424683542
Energy: -2.9448188983154893
Energy: -3.0168732674600625
Energy: -2.9420898263714284
Energy: -2.883088751561171
Energy: -2.94481889977035
Energy: -3.016873269084115
Energy: -2.9420898266820616
Energy: -3.0150870661058793
Energy: -2.614234438822432
Energy: -2.941198968768127
Energy: -2.7059700138752825
Energy: -3.015087066108956
Energy: -2.6142344757143867
Energy: -2.9411989832739303
Energy: -2.449506889957863
Energy: -2.383910245954475
Energy: -2.834797321469318
Energy: -2.9916923210333333
Energy: -2.4519862403021304
Energy: -2.3839102476708445
Energy: -2.8347973217061533
Energy: -3.011673656418942
Energy: -3.185206939716375
Energy: -2.5090024586435433
Energy: -2.757099310321627
Energy: -3.011673656461967
Energy: -3.185206928495604
Energy: -2.5090024586435433
Energy: -2.634627641470439
Energy: -2.955086976741835
Energy: -2.7310331851209333
Energy: -2.9854795115924104
Energy: -2.6346276564714532
Energy: -2.955087494324313
Energy: -2.7310331836014505
Energy: -2.5983425105752054
Energy: -2.992606632666181
Energy: -2.32401481427973
Energy: -2.8603499405718593
Energy: -2.598342510562896
Energy: -2.9926066322447675
Energy: -2.3240013654000813
Energy: -2.313724434299345
Energy: -2.6020161843724785
Energy: -2.9179475083611033
Energy: -3.0616736828017186
Energy: -2.313724429950038
Energy: -2.602016183674282
Energy: -2.9179424082488206
Energy: -2.8345122091107626
Energy: -2.7950330564046535
Energy: -2.737946386157126
Energy: -3.207935960065095
Energy: -2.834512199557125
Energy: -2.7950330584531966
Energy: -2.737946381666378
Energy: -2.7131134005979747
Energy: -3.0839730250720865
Energy: -2.6491247822363464
Energy: -3.1888501154197813
Energy: -2.7131134005918205
Energy: -3.08397268679429
Energy: -2.6491234857456574
Energy: -2.7732646078699785
Energy: -3.065159354420087
Energy: -2.17610645628872
Energy: -2.690809230635885
Energy: -2.7732646122223623
Energy: -3.0651590847495096
Energy: -2.176106456291797
Energy: -2.5866093113383415
Energy: -2.6802284806107934
Energy: -2.8568528426850257
Energy: -2.972355303726211
Energy: -2.5866093286954537
Energy: -2.6802285072631684
Energy: -2.8568528950055625
Energy: -2.60847619829812
Energy: -2.5752431076002065
Energy: -2.168084792620179
Energy: -2.8428850423999696
Energy: -2.6084761977321325
Energy: -2.5752431140810863
Energy: -2.1680847929000393
Energy: -2.835514030572517
Energy: -2.8847806621334953
Energy: -2.9725637946056365
Energy: -2.853042078204148
Energy: -2.8355140162543693
Energy: -2.884780691606462
Energy: -2.972580621339058
Energy: -3.218508515145316
Energy: -2.517500331629819
Energy: -2.560900038289339
Energy: -2.9056498626638096
Energy: -3.235048708286127
Energy: -2.51750033161751
Energy: -2.560900055348071
Energy: -2.5357670430563033
Energy: -3.266198921811393
Energy: -2.9400005768827415
Energy: -3.2401161875534488
Energy: -2.535767043059381
Energy: -3.2662710002007915
Energy: -2.9399998249775416
Energy: -2.7942641594435975
Energy: -3.133206881689488
Energy: -2.9139228886941866
Energy: -2.702558610332297
Energy: -2.794264186028329
Energy: -3.133206886241781
Energy: -2.913922899136754
Energy: -2.83647684537735
Energy: -2.809442422637118
Energy: -2.3128754695783247
Energy: -2.5659750181380385
Energy: -2.8364768456911165
Energy: -2.8094424226125
Energy: -2.312875469593655
Energy: -2.9644646819866325
Energy: -2.119977879985418
Energy: -2.8747464541635566
Energy: -2.4024442507002415
Energy: -2.964464681626764
Energy: -2.1199778798255138
Energy: -2.874746451127669
Energy: -2.5814656476207096
Energy: -2.5409516589729293
Energy: -2.35939901939402
Energy: -2.685017280704135
Energy: -2.581466289898877
Energy: -2.5409516589729293
Energy: -2.3593990193478613
Energy: -2.882907497845946
Energy: -2.717092993175803
Energy: -2.4439003058370976
Energy: -2.551261717484166
Energy: -2.8829075209241966
Energy: -2.7170929931634937
Energy: -2.4439003090237135
Energy: -3.2376162446749985
Energy: -2.4979634297712336
Energy: -2.6119171276972213
Energy: -2.9732022940750533
Energy: -3.2376162765932484
Energy: -2.497963426126334
Energy: -2.6119171274326902
Energy: -3.180568233193259
Energy: -2.6599048196421764
Energy: -2.1849700176743534
Energy: -2.7142187565080853
Energy: -3.17893058914247
Energy: -2.659904818417996
Energy: -2.1849700177328204
Energy: -2.6402437319443566
Energy: -2.4604963089931307
Energy: -2.7987203602190585
Energy: -3.1844809285679063
Energy: -2.6402437336975964
Energy: -2.460496307467494
Energy: -2.7987203602190585
Energy: -3.437291149550091
Energy: -3.060756072764924
Energy: -2.3405182674816767
Energy: -2.332514630268857
Energy: -3.4372911491993983
Energy: -3.0607560722174
Energy: -2.3405182775397573
Energy: -2.7883382656764417
Energy: -2.662443443759848
Energy: -2.8115274718507197
Energy: -2.205260178073047
Energy: -2.788338265673364
Energy: -2.662441624645276
Energy: -2.8115274690116636
Energy: -2.6729411480722947
Energy: -2.5970318794273424
Energy: -2.33404114218795
Energy: -2.6383169702074785
Energy: -2.672941172060958
Energy: -2.5970318768097345
Energy: -2.3340411421264604
Energy: -2.668535027949384
Energy: -2.7353448843960724
Energy: -2.6158174017783398
Energy: -2.337785985297104
Energy: -2.668535028047856
Energy: -2.735344287225516
Energy: -2.615817401941377
Energy: -2.715735984571385
Energy: -3.4010152873347375
Energy: -2.75898299539909
Energy: -2.5659680953893167
Energy: -2.715735984577539
Energy: -3.4010152873347375
Energy: -2.758982991606538
Energy: -2.492719715221548
Energy: -3.0332912743664675
Energy: -2.2294470455500526
Energy: -2.6883840578004574
Energy: -2.492719715212316
Energy: -3.0332912941012187
Energy: -2.229447045645391
Energy: -2.7024607115941177
Energy: -2.326168971946245
Energy: -2.3699057633876315
Energy: -2.8760076403652386
Energy: -2.702861432315087
Energy: -2.326168971937013
Energy: -2.3699057633876315
Energy: -2.8122574042205373
Energy: -2.860843029064907
Energy: -2.667558593344901
Energy: -2.8203968483664688
Energy: -2.8122341092779637
Energy: -2.8608430281882877
Energy: -2.6675585933817714
Energy: -2.775345760283387
Energy: -3.0382589264204376
Energy: -2.5496294515101674
Energy: -2.235382275338223
Energy: -2.7753457949115052
Energy: -3.0382592229895113
Energy: -2.549629453020418
Energy: -2.6097091704230824
Energy: -3.5125544729043043
Energy: -2.726634082697216
Energy: -2.9742549784671413
Energy: -2.6095192846700495
Energy: -3.512554469382438
Energy: -2.726629787016733
Energy: -3.221348976514286
Energy: -2.5335766926618537
Energy: -2.8773083476908137
Energy: -2.653996057105535
Energy: -3.221348962472922
Energy: -2.5335766927818093
Energy: -2.8773083468541976
Energy: -2.8628623533319693
Energy: -2.877271197527967
Energy: -2.409641457273219
Energy: -3.15426034763915
Energy: -2.8628623532366313
Energy: -2.877271211781548
Energy: -2.4096414572239833
Energy: -3.090473933236342
Energy: -2.569698842606806
Energy: -2.690809105780011
Energy: -2.82833785048195
Energy: -3.0904739312185714
Energy: -2.5696988426714276
Energy: -2.690809089262592
Energy: -3.639622054016428
Energy: -2.3645636956186076
Energy: -2.364111883583868
Energy: -2.869687226702744
Energy: -3.634976286469009
Energy: -2.364563679953247
Energy: -2.3641118868074114

minimum gb energy = -3.639622054016428 eV
minimum distance =  2.2798086391758 Angstroms
sigma value = 401


========================================
theta = 27.79577249602797
========================================

Energy: -2.9323946543725374
Energy: -3.2216912632164036
Energy: -2.942225829535966
Energy: -3.333866051828453
Energy: -2.9323946488456243
Energy: -3.2216948131776206
Energy: -2.9423938603277526
Energy: -3.407804535320773
Energy: -3.0844947079430254
Energy: -2.6456675061203474
Energy: -2.2560125670850306
Energy: -3.426872788028865
Energy: -3.0845278925543904
Energy: -2.6444222046101094
Energy: -2.6337554967316272
Energy: -2.803539389483564
Energy: -2.7240948526536997
Energy: -2.7015022957890182
Energy: -2.6337554966024506
Energy: -2.803539457140522
Energy: -2.724094849895451
Energy: -2.9655225242036356
Energy: -2.692387408657698
Energy: -3.0358827852185635
Energy: -2.7511985004302835
Energy: -2.9655282781409826
Energy: -2.6923874137272206
Energy: -3.035870473298816
Energy: -2.688389705725539
Energy: -2.725428500135784
Energy: -3.055109707637292
Energy: -3.136730241217071
Energy: -2.688388478637735
Energy: -2.7254283814550657
Energy: -3.0551097300941787
Energy: -3.0406258361003897
Energy: -2.6295362350192555
Energy: -3.2733697383784484
Energy: -3.2912517019102627
Energy: -3.0406244942772216
Energy: -2.630336531044834
Energy: -3.2733666386128326
Energy: -3.0017459725901343
Energy: -2.6192826594127925
Energy: -2.7323183285325983
Energy: -3.1867583477588415
Energy: -3.001745206385185
Energy: -2.6192826594023133
Energy: -2.732318329786007
Energy: -2.5028595755574297
Energy: -3.3951897584432777
Energy: -3.471463659504812
Energy: -3.0150285840835496
Energy: -2.5028595586973155
Energy: -3.3951896899483853
Energy: -3.360886280360664
Energy: -2.6792908193532097
Energy: -2.6613961265901818
Energy: -3.1231036342621303
Energy: -2.6995003661265162
Energy: -2.6792908008940084
Energy: -2.6613961173134575
Energy: -3.3656122856619524
Energy: -2.8124834784495487
Energy: -3.4347683308717873
Energy: -3.3324867548130728
Energy: -2.977803435700788
Energy: -2.8124834788231077
Energy: -3.346413635830408
Energy: -2.663616576678662
Energy: -3.3144294557294516
Energy: -2.6906035960762993
Energy: -2.9051598774578733
Energy: -2.467248919574386
Energy: -3.3144294558656147
Energy: -2.690603812209871
Energy: -2.9076594814567835
Energy: -2.9104570013989663
Energy: -3.0095987670429465
Energy: -2.9061024013541465
Energy: -2.478088631324439
Energy: -2.9104570055712373
Energy: -3.009597989344183
Energy: -3.4762820540015773
Energy: -2.8299657733265384
Energy: -3.2212021197173946
Energy: -2.522649591709704
Energy: -2.7736508774517907
Energy: -2.8296787802382846
Energy: -3.2212026896795245
Energy: -2.6246420431477113
Energy: -1.6513880312226408
Energy: -3.221691197050314
Energy: -2.942215100299267
Energy: -3.3347036565155435
Energy: -2.0008422091875393
Energy: -3.221690115921827
Energy: -2.94216101184924
Energy: -3.42107902501751
Energy: -3.084336408331064
Energy: -2.645228780166042
Energy: -2.5818864415446185
Energy: -3.3785031196380553
Energy: -3.084499581118011
Energy: -2.6453025952141256
Energy: -2.6337554960333485
Energy: -2.8035395470797813
Energy: -2.7240948446478495
Energy: -2.7015023723700997
Energy: -2.633755495813354
Energy: -2.8035395952370736
Energy: -2.724094853317049
Energy: -2.965540901185618
Energy: -2.8449740551311318
Energy: -3.0359300084996703
Energy: -2.7116035842169373
Energy: -2.9655375271891287
Energy: -2.8449740553266754
Energy: -3.0359413409543503
Energy: -2.6883911855894342
Energy: -2.941327938725694
Energy: -3.055108993692048
Energy: -3.1367302485699877
Energy: -2.6883914441438708
Energy: -2.9413279635776863
Energy: -3.055109071453249
Energy: -3.3108675510150722
Energy: -2.6295227713567777
Energy: -3.2733494823782574
Energy: -3.291251708624282
Energy: -3.3106040444118086
Energy: -2.630117414377693
Energy: -3.2733392199668008
Energy: -3.001745561362489
Energy: -2.6192826594093
Energy: -3.070380134836187
Energy: -3.1867605499683482
Energy: -3.001745384189825
Energy: -2.6192826594093
Energy: -3.069657757103367
Energy: -2.50285955090441
Energy: -3.395189699326342
Energy: -2.727167288744312
Energy: -3.0150282970530573
Energy: -2.502859560240515
Energy: -3.395189628006898
Energy: -3.3633710222882627
Energy: -2.679290843772263
Energy: -2.661396128789808
Energy: -3.2765657633437595
Energy: -2.699500385430638
Energy: -2.6792907951680585
Energy: -2.6613961286501517
Energy: -3.274880920518427
Energy: -2.812483478250512
Energy: -2.688075425364324
Energy: -3.3256582512162622
Energy: -2.977854404672654
Energy: -2.8124834782644843
Energy: -3.2878699927851907
Energy: -2.717935524717804
Energy: -3.314429455631648
Energy: -2.7687990626365635
Energy: -2.907726386774773
Energy: -2.4672489195569214
Energy: -3.31442945597034
Energy: -2.7687990643194187
Energy: -2.9076757971503633
Energy: -2.9625782859022016
Energy: -3.0095994724411193
Energy: -3.0406980953842457
Energy: -2.4780926975739312
Energy: -2.96258061310145
Energy: -3.0095994964202464
Energy: -3.4781872482071607
Energy: -3.1213978866575705
Energy: -3.2212004830254206
Energy: -2.624642043172162
Energy: -2.7736508466364533
Energy: -3.1213977186848485
Energy: -3.221201947167406
Energy: -2.6246420432140143
Energy: -2.932394562076595
Energy: -3.221682928532149
Energy: -2.9421894402275313
Energy: -3.3352014826453735
Energy: -2.93239457683838
Energy: -3.221683378085296
Energy: -2.942105342601485
Energy: -3.4093987898908544
Energy: -3.0844932566355245
Energy: -2.6432895726893793
Energy: -2.256012598012144
Energy: -3.4264481782855083
Energy: -3.084572226805654
Energy: -2.6452753549312926
Energy: -2.6337554943504933
Energy: -2.803539511941974
Energy: -2.7240948778269196
Energy: -2.7015022573030296
Energy: -2.633755493627764
Energy: -2.8035395736914106
Energy: -2.7240948705193486
Energy: -2.9655293431914655
Energy: -2.6923872981085135
Energy: -3.0358758804986756
Energy: -2.69991149991426
Energy: -2.965524858413679
Energy: -2.692387312014899
Energy: -3.0358611773678077
Energy: -2.6883919816391804
Energy: -2.7254279209981638
Energy: -3.055108448672729
Energy: -3.136730248004379
Energy: -2.6883907720225078
Energy: -2.7254277313506656
Energy: -3.0551089649052434
Energy: -3.040610945451725
Energy: -2.6297187059358906
Energy: -2.541046200361408
Energy: -3.2912519168915955
Energy: -3.04060180476368
Energy: -2.6295307886525294
Energy: -3.273347623453204
Energy: -3.0017467588324767
Energy: -2.6192826594058065
Energy: -2.6494483547678302
Energy: -3.1867605780569375
Energy: -3.0017469666354137
Energy: -2.6192826594023133
Energy: -2.6494483552007697
Energy: -2.5028595804244866
Energy: -3.3951897336017005
Energy: -2.7271672804138047
Energy: -3.0150277210961463
Energy: -2.502859575407295
Energy: -3.395189697248971
Energy: -3.4713682559100305
Energy: -2.6792907651417543
Energy: -2.661396123465361
Energy: -3.3656122858923623
Energy: -2.6995003485576445
Energy: -2.679290783408968
Energy: -2.661396126069982
Energy: -3.365612285906334
Energy: -2.812483478065511
Energy: -3.0341013994860977
Energy: -2.717935526285454
Energy: -2.977893947528649
Energy: -2.8124834783063997
Energy: -3.343499452539326
Energy: -2.717935526379765
Energy: -3.3144294558481495
Energy: -2.6906039271792013
Energy: -2.919622756146559
Energy: -2.467248919183363
Energy: -3.314429455774797
Energy: -2.6906040495608288
Energy: -2.905474218127638
Energy: -2.9104569970975183
Energy: -3.0096002819014367
Energy: -3.4764282503626704
Energy: -2.478092350159123
Energy: -2.910456996437599
Energy: -3.00960004064704
Energy: -3.4892886675519335
Energy: -2.829189940447358
Energy: -3.2212022796144706
Energy: -2.6246420431791484
Energy: -2.7736508448662733
Energy: -2.8282762572664564
Energy: -3.2212005661808014
Energy: -2.6246420431546973
Energy: -1.6513857282085431
Energy: -3.2216793749992627
Energy: -2.942085101342121
Energy: -3.3339616639384864
Energy: -2.001987143018147
Energy: -3.221675903043692
Energy: -2.942140625936362
Energy: -3.420057587410137
Energy: -3.0841564023680434
Energy: -2.643902931182961
Energy: -2.581886428703148
Energy: -3.4497156099381088
Energy: -3.0845528114233045
Energy: -2.6456514349386553

minimum gb energy = -3.4892886675519335 eV
minimum distance =  2.27471328036853 Angstroms
sigma value = 311


========================================
theta = 32.20422750397202
========================================

Energy: -0.9807327562928089
Energy: -1.1690142172514193
Energy: -1.0272199762074663
Energy: -0.878624659831918
Energy: -0.9807327561492583
Energy: -1.1690142174497868
Energy: -1.0391396272907347
Energy: -1.1488490818488495
Energy: -1.0836054163639655
Energy: -1.2312843840104797
Energy: -1.0648914596846557
Energy: -1.1488490809058525
Energy: -1.0836054161349815
Energy: -1.2312843840544432
Energy: -1.3029685015400765
Energy: -0.8614076490169006
Energy: -1.0729347640620561
Energy: -1.0142656129371506
Energy: -1.3029685010159615
Energy: -0.8614076490152873
Energy: -1.2028230040739072
Energy: -1.342552364696829
Energy: -0.8834190913403213
Energy: -1.1946406818640916
Energy: -0.880889865223171
Energy: -1.342552364695619
Energy: -0.8834190913403213
Energy: -1.194640681183959
Energy: -1.2173774642723016
Energy: -0.8977095343096577
Energy: -1.111497932932308
Energy: -1.1263143482261013
Energy: -1.2173713872923089
Energy: -0.8977095353106981
Energy: -1.1114979378846725
Energy: -1.0846973054241702
Energy: -1.08667008798727
Energy: -0.9751268921767349
Energy: -0.8281922406847813
Energy: -1.084697305469307
Energy: -1.0866700879864633
Energy: -0.9751268921593913
Energy: -1.0178908291638205
Energy: -1.2504383995337616
Energy: -1.0193005843513996
Energy: -0.7740879123218247
Energy: -1.017890829164224
Energy: -1.2504383995349715
Energy: -1.2342339908517868
Energy: -0.69628438217352
Energy: -0.8099354045281459
Energy: -1.374040688202008
Energy: -0.83092285747444
Energy: -0.69628438217352
Energy: -0.809935404548716
Energy: -1.3740406882757816
Energy: -1.2509016015713788
Energy: -1.0820700861400976
Energy: -1.189734994300702
Energy: -1.184735716595094
Energy: -1.25090160184715
Energy: -1.0820700861405008
Energy: -1.1897349839282882
Energy: -0.8772005057202504
Energy: -1.1818903706262036
Energy: -0.9401361606486984
Energy: -1.2993691713324922
Energy: -0.8772005051804053
Energy: -1.18189037063064
Energy: -0.9401361639409002
Energy: -0.7347157310085632
Energy: -1.03320636063916
Energy: -1.1143250189607894
Energy: -1.1109948408965977
Energy: -0.7347142643018977
Energy: -1.0332063606496464
Energy: -1.1143250190007192
Energy: -1.241551061528816
Energy: -1.3418894363082312
Energy: -0.8525070753369984
Energy: -0.8537327307242905
Energy: -1.2415595995240227
Energy: -1.3418894363223481
Energy: -0.8525070753382084
Energy: -0.8455615868836892
Energy: -0.8052231437631485
Energy: -1.320936502991395
Energy: -1.3501211399304027
Energy: -0.8455615868812693
Energy: -0.8052231437623419
Energy: -1.320986278424058
Energy: -1.2089990571842761
Energy: -0.8882906016441695
Energy: -0.903774144187235
Energy: -0.8717141161594016
Energy: -1.2089990571338591
Energy: -0.8882906016453794
Energy: -0.903774144186025
Energy: -1.1694057310269863
Energy: -0.9881394531755909
Energy: -0.804275356443905
Energy: -1.1746819188913344
Energy: -1.1694057310221462
Energy: -0.9881394531755909
Energy: -0.8042753564418885
Energy: -0.700864536449672
Energy: -0.6484287850764816
Energy: -0.7851571279453845
Energy: -0.7685377429349701
Energy: -0.7008645364516888
Energy: -0.6484287992602991
Energy: -0.7851571280356947
Energy: -0.8086525289062754
Energy: -1.1598521883795772
Energy: -0.8560281575265815
Energy: -1.0741603083899816
Energy: -0.8086525289054686
Energy: -1.1598521883961137
Energy: -0.8560281575189183
Energy: -1.265195445182842
Energy: -1.1318359697902827
Energy: -0.7985579710132409
Energy: -1.1603149502122319
Energy: -1.2651954403905283
Energy: -1.1318359698015759
Energy: -0.7985579708386702
Energy: -0.7995924617241773
Energy: -0.8570397408959352
Energy: -1.126009494847144
Energy: -1.0928109056868978
Energy: -0.7995924617245806
Energy: -0.8570397409011785
Energy: -1.126009493623573
Energy: -0.8386840469482792
Energy: -1.0366058189546838
Energy: -1.0503537446023132
Energy: -0.8580813885618124
Energy: -0.8386840469466659
Energy: -1.0366058189550873
Energy: -1.0503537443019388
Energy: -1.275981660595992
Energy: -0.8616104132077386
Energy: -0.7648108472207139
Energy: -1.1920574152953707
Energy: -1.275981646607315
Energy: -0.8616104132109651
Energy: -0.7648108473110242
Energy: -0.7400909038016897
Energy: -1.3776955574603524
Energy: -0.7138108996887426
Energy: -0.9793786748384178
Energy: -0.7400909039416101
Energy: -1.3776955600792784
Energy: -0.7138110524585349
Energy: -0.9026506516143323
Energy: -1.0388858066134747
Energy: -0.7655177953697192
Energy: -0.6985435772471815
Energy: -0.9026506498723295
Energy: -1.038885806641268
Energy: -1.2902116813500293
Energy: -1.126998157060002
Energy: -1.1694317394639326
Energy: -0.9163993287695025
Energy: -1.0725086470712533
Energy: -1.126998387991637
Energy: -1.169431739470386
Energy: -0.9163993287674859
Energy: -1.1351360511327315
Energy: -0.9891796765688106
Energy: -0.9853341265418989
Energy: -1.3933336525276183
Energy: -1.135200569725189
Energy: -0.9891797117401163
Energy: -1.0507557576821092
Energy: -0.967630836222724
Energy: -0.882930185863517
Energy: -0.9045837015086841
Energy: -1.211707121749957
Energy: -0.9676308376176388
Energy: -0.8829301858679538
Energy: -0.9045837015296575
Energy: -1.0133556392516634
Energy: -0.5493154455114929
Energy: -0.8823286629231571
Energy: -1.1640344168731092
Energy: -1.013355641817753
Energy: -0.5493154455098797
Energy: -1.1247301356962374
Energy: -1.0164113401873855
Energy: -1.2962810628077468
Energy: -1.1474466250173159
Energy: -1.0983676217193061
Energy: -1.0164112955540296
Energy: -1.2962688256521535
Energy: -1.147446625017719
Energy: -0.8970183463565063
Energy: -1.0216151878928517
Energy: -0.8236334269377255
Energy: -1.3613313250850694
Energy: -0.8970183491225763
Energy: -1.0216151878956752
Energy: -0.8236334269441788
Energy: -1.3102166879403476
Energy: -1.392890342103602
Energy: -0.9930589089339058
Energy: -1.0154093583181576
Energy: -1.31024001880966
Energy: -1.3928903428171748
Energy: -0.993058909010906
Energy: -1.1967196793035042
Energy: -0.8396911660580936
Energy: -0.9321832875965833
Energy: -1.4128084199934092
Energy: -1.1967196790333798
Energy: -0.8396911525556189
Energy: -0.9321832875977932
Energy: -0.8886081576993932
Energy: -0.9547898230193871
Energy: -0.8159181522145191
Energy: -1.045899580981481
Energy: -0.8886081599808746
Energy: -0.9547898229238333
Energy: -0.8159181531450125
Energy: -1.0368554470787288
Energy: -1.2044763544012587
Energy: -1.0534444894613386
Energy: -0.9442816122370602
Energy: -1.0368557081817111
Energy: -1.2044763546391164
Energy: -1.0534444894746489
Energy: -0.9874580970661012
Energy: -1.0634993880902073
Energy: -0.9945208913063754
Energy: -1.084149778133541
Energy: -0.9874580824037088
Energy: -1.0634993881131976
Energy: -0.9945208922517922
Energy: -1.143205088984193
Energy: -0.9202620701468435
Energy: -0.8741951953576489
Energy: -0.8424698867774384
Energy: -1.1432051467007758
Energy: -0.92026207014765
Energy: -1.1692449589063667
Energy: -1.2587848467939098
Energy: -0.8517226505110069
Energy: -0.7948989542981753
Energy: -1.3382439423486878
Energy: -1.2587848422966905
Energy: -0.8517226520530659
Energy: -0.7948989542989819

minimum gb energy = -1.4128084199934092 eV
minimum distance =  2.26502904583759 Angstroms
sigma value = 39


========================================
theta = 38.21321070173819
========================================

Energy: -0.20759676338598818
Energy: -1.000067751583328
Energy: -1.7073602402924564
Energy: -0.9994849459136297
Energy: -0.20759676368717467
Energy: -1.00006775158666
Energy: -0.8538211225747511
Energy: -0.5029446363255142
Energy: -1.0439324546358042
Energy: -0.5826627487153893
Energy: -0.8697464378470969
Energy: -0.5029446363502236
Energy: -1.043932454634376
Energy: -0.582649023202791
Energy: -0.21447225852323265
Energy: -0.6626273541236445
Energy: -0.7660907261175933
Energy: -0.7580481167625698
Energy: -0.21447225853370494
Energy: -0.6626273271613506
Energy: -1.277138579790038
Energy: -0.4655657058313068
Energy: -0.9820664194291376
Energy: -0.4878736591138648
Energy: -0.8477505855239643
Energy: -0.4655590220076602
Energy: -0.9820664194715027
Energy: -0.4878736591129128
Energy: -0.8083742012761316
Energy: -0.48916121556749914
Energy: -1.07547823152213
Energy: -0.881163653659211
Energy: -0.8083746165079022
Energy: -0.4891612156089123
Energy: -1.0754782315278422
Energy: -0.370102121980757
Energy: -0.5050326827719375
Energy: -0.7037095281206811
Energy: -0.9222570055992361
Energy: -0.370102121983137
Energy: -0.5050326807697396
Energy: -0.703709528122542
Energy: -1.463256996238499
Energy: -0.6322991646072209
Energy: -1.4752098959353417
Energy: -0.554905777473965
Energy: -1.4606116092065844
Energy: -0.6322991618903975
Energy: -1.4752098959239175
Energy: -0.35310118919862005
Energy: -0.6009821926434002
Energy: -0.7518436329414019
Energy: -0.8962096009507818
Energy: -0.353101189199572
Energy: -0.6009821937876926
Energy: -0.7518436329399737
Energy: -1.2497252844253404
Energy: -1.0798677408632342
Energy: -0.9143548976427744
Energy: -0.7801725439482325
Energy: -1.249725284405348
Energy: -1.0802342105139437
Energy: -0.9143548976727632
Energy: -0.3699572809053215
Energy: -0.9234682954865957
Energy: -0.6973307711684442
Energy: -0.4533851045238601
Energy: -0.36995728090579744
Energy: -0.9234683260773215
Energy: -0.6973307711798251
Energy: -0.4757820085293575
Energy: -0.881286409322763
Energy: -1.0984089202960805
Energy: -0.47094401824351073
Energy: -0.4757820127701587
Energy: -0.8812864093265711
Energy: -1.2518632749006462
Energy: -0.47596771505314794
Energy: -0.6547319824581678
Energy: -0.4816591966074706
Energy: -0.8732730710348587
Energy: -0.47596774473174586
Energy: -0.6543873552121162
Energy: -0.48165919660465784
Energy: -0.7693667778377272
Energy: -0.7580946621970861
Energy: -0.9758057554208435
Energy: -0.2487549791402732
Energy: -0.7695677314637531
Energy: -0.7580946621985143
Energy: -0.7769030610643629
Energy: -0.5061437005003294
Energy: -1.0287677326735938
Energy: -0.5685733310386114
Energy: -0.9179692022861239
Energy: -0.5061437004946172
Energy: -1.0287677311743688
Energy: -0.5685733308653859
Energy: -0.20759676308670572
Energy: -1.0000677515671437
Energy: -1.7073601715186382
Energy: -0.9994849457152186
Energy: -0.20759676329606497
Energy: -1.0000677515452903
Energy: -0.8538211228649895
Energy: -0.5029446363687881
Energy: -1.0439324546429443
Energy: -0.5826513118837755
Energy: -0.869746437844717
Energy: -0.5029446363578398
Energy: -1.0439324546434203
Energy: -0.5826541775843578
Energy: -0.2144722584656783
Energy: -0.6626273509481174
Energy: -0.7669814802116458
Energy: -0.7580481167635218
Energy: -0.21447225846329826
Energy: -0.6626273574318926
Energy: -1.4049887742211598
Energy: -0.4655652021403671
Energy: -0.9820664194747916
Energy: -0.4878736591252459
Energy: -0.847750574883123
Energy: -0.4655660096093574
Energy: -0.982066419444846
Energy: -0.48787365912953
Energy: -0.8085115872612453
Energy: -0.48916121574924964
Energy: -1.07547823152213
Energy: -0.8811636536801556
Energy: -0.8085117192225207
Energy: -0.4891612158201756
Energy: -1.075478231523082
Energy: -0.37010212198266107
Energy: -0.5050326848935281
Energy: -0.7037095281221091
Energy: -0.9222570054569946
Energy: -0.370102121980757
Energy: -0.5050326807749757
Energy: -0.7037095281187771
Energy: -1.463100824692651
Energy: -0.6322991619460477
Energy: -1.4752098958435145
Energy: -1.1337044152816378
Energy: -1.4611063614818902
Energy: -0.6322991587629477
Energy: -1.4752098958511306
Energy: -0.3531011892000481
Energy: -0.6009821938153014
Energy: -0.7518436329423538
Energy: -0.896598380409611
Energy: -0.35310118919909605
Energy: -0.6009821910323554
Energy: -0.7518436329428299
Energy: -1.2497252842312137
Energy: -0.7944336871351031
Energy: -0.9143548976480106
Energy: -0.7801725434919523
Energy: -1.2497252842497781
Energy: -1.080336041655459
Energy: -0.9143548976375382
Energy: -0.3699572809034174
Energy: -0.9234685555617488
Energy: -0.697330771211718
Energy: -0.45338510452528813
Energy: -0.3699572809038935
Energy: -0.9234685520232403
Energy: -0.697330771211718
Energy: -0.4757809620660626
Energy: -0.8812864093270472
Energy: -1.2998975332818217
Energy: -0.47094401825636306
Energy: -0.4757809591317877
Energy: -0.8812864093303792
Energy: -1.2998975522820164
Energy: -0.4759675111839405
Energy: -0.6541749342070251
Energy: -0.4816591966074706
Energy: -0.8732730691426198
Energy: -0.47596770968086344
Energy: -0.6541738556561595
Energy: -0.48165919661413475
Energy: -0.7687176838185837
Energy: -0.7580946621951821
Energy: -0.7769030610667431
Energy: -0.24875497858454948
Energy: -0.7729253520159035
Energy: -0.7580946621970861
Energy: -0.776903061063887
Energy: -0.5061437004860491
Energy: -1.028767709360287
Energy: -0.5685733297187135
Energy: -0.91796920228422
Energy: -0.5061437004850969
Energy: -1.028767706950319
Energy: -0.5685733296806756
Energy: -0.20759676299440244
Energy: -1.000067751575712
Energy: -0.8538211227112804
Energy: -0.9994849459478594
Energy: -0.20759676342406924
Energy: -1.000067751583328
Energy: -0.8538211226846669
Energy: -0.5029446363445115
Energy: -1.043932454667221
Energy: -0.5822830931132519
Energy: -0.869746437848049
Energy: -0.5029446363449874
Energy: -1.043932454666745
Energy: -0.5822830782191897

minimum gb energy = -1.7073602402924564 eV
minimum distance =  2.31283190420125 Angstroms
sigma value = 21


========================================
theta = 46.82644889274107
========================================

Energy: -1.1945327256356633
Energy: -1.0170348275130645
Energy: -1.055044409731631
Energy: -1.1055311334174864
Energy: -1.1945326018458606
Energy: -1.0170348275113308
Energy: -1.0550444097310532
Energy: -1.2281254098001386
Energy: -1.2113668135796687
Energy: -1.3139169449490098
Energy: -1.2916874415880228
Energy: -1.2281254097966716
Energy: -1.2113668135900701
Energy: -1.313916945603434
Energy: -1.4610835597826746
Energy: -1.2546958939736643
Energy: -1.01335313699232
Energy: -1.0676121808957486
Energy: -1.461083557706194
Energy: -1.2546958939719308
Energy: -1.0133531369824966
Energy: -1.2813458068661274
Energy: -1.3020952365353158
Energy: -1.1792639009770898
Energy: -1.2740633228495795
Energy: -1.2813458068649717
Energy: -1.3020952364290426
Energy: -1.1792639009736228
Energy: -1.4116801618988062
Energy: -1.2255700527205577
Energy: -0.7606114752405525
Energy: -0.9864337775796395
Energy: -1.4116796923775023
Energy: -1.2255700527211357
Energy: -0.7606114756489141
Energy: -1.2467858629530457
Energy: -1.3074446325173963
Energy: -0.5409398886992469
Energy: -1.2247490598852795
Energy: -1.2467858634255236
Energy: -1.3074446324625264
Energy: -0.5409398887004025
Energy: -1.5317816817546905
Energy: -1.225937126513084
Energy: -1.4732231189525762
Energy: -1.2417835744551584
Energy: -1.5300038748812084
Energy: -1.2259371265136618
Energy: -1.2099371312777871
Energy: -1.4783848579375962
Energy: -1.0243567647632221
Energy: -1.302181780083226
Energy: -1.2641481131748542
Energy: -1.4783848957658916
Energy: -1.0243567647839988
Energy: -1.302181780083226
Energy: -1.420879705899721
Energy: -1.0896036566771659
Energy: -1.1990002320492956
Energy: -1.5289879738621803
Energy: -1.4208797239278155
Energy: -1.0896036565703147
Energy: -1.1990002308236063
Energy: -1.1201419545849494
Energy: -1.091663909205802
Energy: -1.1546974180768523
Energy: -1.2022203888413543
Energy: -1.1201419547674738
Energy: -1.0916639012250835
Energy: -1.1546974180762744
Energy: -1.4772150334797307
Energy: -1.4495935109128026
Energy: -1.2382653834917834
Energy: -1.246985466651608
Energy: -1.4772150371370996
Energy: -1.4495934600364988
Energy: -1.2382653737742333
Energy: -1.243498620118576
Energy: -1.2298376609862445
Energy: -0.9949225618576285
Energy: -1.364630937783093
Energy: -1.243498620119154
Energy: -1.2298376610127997
Energy: -0.9949225618564727
Energy: -1.6185801575078473
Energy: -1.235512594758242
Energy: -1.1473615629334912
Energy: -1.1305870339846251
Energy: -1.618580157500335
Energy: -1.2355125947513075
Energy: -1.147361562930024
Energy: -1.1534687140595228
Energy: -1.2909619935431698
Energy: -0.7285543028101792
Energy: -1.2517341469676602
Energy: -1.1534687140572115
Energy: -1.290961990016922
Energy: -0.7285543028107571
Energy: -1.1792107656023625
Energy: -1.1339355558790958
Energy: -1.1180712039740568
Energy: -1.024360532347716
Energy: -1.1792107656023625
Energy: -1.13393555587794
Energy: -1.1180712039740568
Energy: -1.2101432168609016
Energy: -0.9846182469126048
Energy: -1.233265922403023
Energy: -1.2435709120972664
Energy: -1.210143216860324
Energy: -0.984618246884316
Energy: -1.2332659181975296
Energy: -1.055338743810357
Energy: -1.2393254437387684
Energy: -1.571438972731899
Energy: -0.9119002010668124
Energy: -1.0553387438167132
Energy: -1.239325448755233
Energy: -1.3129584528527312
Energy: -1.0932924383569764
Energy: -1.1340092642020576
Energy: -1.3932621401042835
Energy: -0.8924940389965791
Energy: -1.0932924383575542
Energy: -1.134009264261551
Energy: -1.3932621401031278
Energy: -1.116874332362902
Energy: -0.8865649453808118
Energy: -1.1467001338224097
Energy: -1.2868948125740924
Energy: -1.116874329593281
Energy: -0.8865649453785003
Energy: -1.1467001338224097
Energy: -0.8118208703925511
Energy: -0.938232800891292
Energy: -1.155881373182832
Energy: -0.8932881752429419
Energy: -0.8118208703919733
Energy: -0.9382328008918699
Energy: -1.155881373182832
Energy: -1.0475956982204948
Energy: -1.3208213752437594
Energy: -1.0787073600625703
Energy: -0.8833982685932168
Energy: -1.0475956982256953
Energy: -1.3208213752362472
Energy: -1.0787073600625703
Energy: -1.0220904476353618
Energy: -0.8912529731992088
Energy: -1.3916795944232023
Energy: -1.0428517316233863
Energy: -1.0220904476342063
Energy: -0.8912529910494017
Energy: -1.3916795944237803
Energy: -1.0886132517977305
Energy: -0.9801340143502728
Energy: -0.9319632141230242
Energy: -0.8534071934005086
Energy: -1.0886132518006197
Energy: -0.9801344567988218
Energy: -0.9319632141241537
Energy: -1.2068368620651295
Energy: -1.2163795100747619
Energy: -1.1541578761917595
Energy: -0.9980239308037664
Energy: -1.2068368620645515
Energy: -1.216379510062627
Energy: -1.154326845389065
Energy: -1.2074663978366118
Energy: -1.0273910407990272
Energy: -0.9512340235770034
Energy: -1.0971853490202716
Energy: -1.2074663978412348
Energy: -1.027391001936261
Energy: -0.9512340235775814

minimum gb energy = -1.6185801575078473 eV
minimum distance =  2.31767090518199 Angstroms
sigma value = 113


========================================
theta = 52.659006983369785
========================================

Energy: -4.105917580458146
Energy: -3.8347487966358216
Energy: -3.2708795124335146
Energy: -4.460412037706111
Energy: -4.096925337723848
Energy: -3.834466519458826
Energy: -3.269807533922188
Energy: -3.839767662872441
Energy: -3.841848834465597
Energy: -3.9551853354061866
Energy: -4.875593686373027
Energy: -3.8412362080113165
Energy: -3.847132857080575
Energy: -3.9554826697278225
Energy: -4.3311424627858
Energy: -4.3209374329026105
Energy: -3.4512957901594317
Energy: -4.485669265912838
Energy: -4.527181251093444
Energy: -4.320776381120049
Energy: -3.4524325785101566
Energy: -4.72801548239493
Energy: -3.571003671202049
Energy: -4.30131449665028
Energy: -4.168673633614496
Energy: -3.8786928027943355
Energy: -3.571003670805547
Energy: -4.1865702263932745
Energy: -3.540740677293607
Energy: -3.6805862343908156
Energy: -4.061378016909021
Energy: -3.913551747882393
Energy: -3.540390517709695
Energy: -3.6805769512232533
Energy: -4.0608644942038365
Energy: -4.592769049033989
Energy: -4.154579342785709
Energy: -4.331408759557834
Energy: -4.529407595310862
Energy: -4.592621766457862
Energy: -4.154430813427032
Energy: -4.50188591819477
Energy: -3.50771613182473
Energy: -4.583449943315506
Energy: -4.8858869307030055
Energy: -4.203661140778635
Energy: -3.5067673493610925
Energy: -4.586023493584335
Energy: -4.402838818529842
Energy: -4.3662986645909605
Energy: -5.422404640800371
Energy: -3.566365108174327
Energy: -3.786121596330038
Energy: -4.366298640791216
Energy: -5.19792023554151
Energy: -3.542545201045365
Energy: -3.8753944287798996
Energy: -2.981641039615212
Energy: -4.438883775589452
Energy: -5.301864998874232
Energy: -3.658798369777133
Energy: -2.981640906970823
Energy: -4.4386596168369135
Energy: -3.6877751105797896
Energy: -4.090582482692605
Energy: -3.7925727163230993
Energy: -5.142912813195082
Energy: -3.687775648549102
Energy: -4.049537217265402
Energy: -3.792571305617583
Energy: -4.607944390607279
Energy: -4.492936392220275
Energy: -4.730764743495842
Energy: -4.059019148750713
Energy: -4.60728632460635
Energy: -4.492939244062055
Energy: -4.74382611330205
Energy: -4.153409288815283
Energy: -4.6057440547891835
Energy: -4.675119666478406
Energy: -5.123237168141458
Energy: -4.140233754285711
Energy: -4.605950350165888
Energy: -4.2563644598672195
Energy: -3.8531913006836835
Energy: -4.3741390108462985
Energy: -4.792312089338637
Energy: -4.52895504017298
Energy: -3.697196600281853
Energy: -4.374138323076581
Energy: -4.793770926111663
Energy: -4.362082033843086
Energy: -4.296725586392036
Energy: -3.6194853710184667
Energy: -4.044778619227266
Energy: -4.362472951533513
Energy: -4.296906988578171
Energy: -3.6210986046727847
Energy: -4.751023763472561
Energy: -4.306887132332518
Energy: -4.619063271121318
Energy: -4.93304397336979
Energy: -4.75125328245736
Energy: -4.306885829826875
Energy: -4.62928265025469
Energy: -4.643184111839102
Energy: -5.140960050163897
Energy: -3.9961565839860924
Energy: -4.959864625347124
Energy: -4.63721685000226
Energy: -5.140590359242986
Energy: -3.3664936883139096
Energy: -4.663176781122254
Energy: -5.237370555305784
Energy: -5.333245737224355
Energy: -4.922625946360919
Energy: -4.650963778666565
Energy: -5.2375216935085405
Energy: -4.720816405496569
Energy: -3.950377330347278
Energy: -3.614037176265405
Energy: -3.046771440462453
Energy: -5.516669709268864
Energy: -3.950575996904348
Energy: -3.614037483090214
Energy: -3.043973010026794
Energy: -3.4597671487351906
Energy: -3.308186105229169
Energy: -3.5911360864171806
Energy: -4.121725411770822
Energy: -3.459767150704802
Energy: -3.3081861254475524
Energy: -4.0018189603743854
Energy: -2.7572983470329717
Energy: -3.4689761637071816
Energy: -3.9356441117411674
Energy: -5.26701288664349
Energy: -2.7572983470329717
Energy: -3.4689762472917316
Energy: -3.9356442438117942
Energy: -4.404441736503696
Energy: -4.626304871362377
Energy: -4.420603261094035
Energy: -4.872695964751709
Energy: -4.405081450367728
Energy: -4.623788392291894
Energy: -4.422962201347127
Energy: -4.4528280921236325
Energy: -4.453150017382883
Energy: -5.002196766409984
Energy: -4.053314023200557
Energy: -4.452020046756424
Energy: -4.575008269243346
Energy: -4.978726875099134
Energy: -4.817706903483706
Energy: -4.647758392389748
Energy: -4.333237137349923
Energy: -4.355423926905461
Energy: -4.791347530468507
Energy: -4.5609390833928565
Energy: -4.3347608322936235
Energy: -4.950631390346619
Energy: -4.942317901659207
Energy: -3.1608500372003006
Energy: -3.734447364219092
Energy: -4.950674485561144
Energy: -4.937938254000863
Energy: -3.1586075434489445
Energy: -3.6367854581185948
Energy: -4.405997672134762
Energy: -3.5411111815056007
Energy: -5.180943511012132
Energy: -3.647794710423181
Energy: -4.40609546134131
Energy: -4.296318399699853
Energy: -4.368010705254334
Energy: -4.434988101762691
Energy: -3.043836733345771
Energy: -4.695630842014177
Energy: -4.370275420247182
Energy: -4.407219138565095
Energy: -3.0438367322529567
Energy: -4.573819365044671
Energy: -4.290765924726759
Energy: -3.671516672280315
Energy: -2.905712962288346
Energy: -3.579089687571105
Energy: -4.291304519912369
Energy: -3.6575385995955347
Energy: -3.7117523124378575
Energy: -3.248324045655818
Energy: -3.5071385075317627
Energy: -4.11220463503488
Energy: -4.785406613792062
Energy: -3.248332706782716
Energy: -3.905519253438247
Energy: -3.7525193327814836
Energy: -3.6686394081743225
Energy: -3.674099560375014
Energy: -4.860618434134529
Energy: -3.7524585374113295
Energy: -3.66821451916246
Energy: -3.673219215975515
Energy: -4.392913382129793
Energy: -4.538165646830784
Energy: -4.265770184116032
Energy: -4.317076721300861
Energy: -4.392906211908209
Energy: -3.8547158563549453
Energy: -4.265284377740358
Energy: -4.09477899336319
Energy: -4.44030128574719
Energy: -4.454565705205669
Energy: -4.097783224089689
Energy: -4.196210236044016
Energy: -4.437697213504434
Energy: -4.429522801931465
Energy: -4.369547217529911
Energy: -4.52414498052345
Energy: -4.914119555337933
Energy: -3.657882237906433
Energy: -4.36955202339443
Energy: -4.524388120284327
Energy: -4.890677935755933
Energy: -4.5904383750874835
Energy: -3.9984754313034663
Energy: -4.394272154946285
Energy: -2.82924751830003
Energy: -4.574268854474137
Energy: -4.014399195165794
Energy: -4.389580228698997
Energy: -4.62883659838181
Energy: -4.483658873662489
Energy: -3.7248979301964917
Energy: -4.383286180867054
Energy: -4.625929126037402
Energy: -4.484960112123513
Energy: -3.725025034467036
Energy: -4.683832442762353
Energy: -5.295592650438947
Energy: -3.959401314523853
Energy: -4.3321736968563895
Energy: -4.683434169999839
Energy: -5.273027866794526
Energy: -3.95923166216957
Energy: -4.094025542769061
Energy: -2.93837152398198
Energy: -3.687450789734623
Energy: -4.2208351278443965
Energy: -4.107833316440403
Energy: -2.938380672706352
Energy: -3.6874507859049936
Energy: -4.793036137734228
Energy: -4.6561281254498175
Energy: -3.6705833405329606
Energy: -4.038757296837653
Energy: -4.836873016842442
Energy: -4.66561200800914
Energy: -3.6716813238038464
Energy: -4.817023862854351
Energy: -4.479778787301683
Energy: -4.348085322119982
Energy: -4.924382459357109
Energy: -4.818231319231465
Energy: -4.479764640116013
Energy: -4.348086854345253
Energy: -4.738971175673217
Energy: -3.9107895836923867
Energy: -3.6185028644829065
Energy: -4.936062221257521
Energy: -4.684581895650739
Energy: -3.924603173698927
Energy: -3.619079259087245
Energy: -4.872691185220631
Energy: -4.287139264576431
Energy: -4.398715554879894
Energy: -4.65807447033402
Energy: -4.872685990036342
Energy: -4.287138984610565
Energy: -4.386237872802312
Energy: -3.715355841311143
Energy: -4.287424636914469
Energy: -3.5468061546144938
Energy: -3.5247761137599984
Energy: -3.7138932948369963
Energy: -4.287337123361725
Energy: -3.5450536478971575
Energy: -4.6424130695018935
Energy: -3.8730314410463276
Energy: -4.763260586898591
Energy: -4.425861126615175
Energy: -4.642413191460075
Energy: -3.8821534120074834
Energy: -3.7071898438345654
Energy: -3.8986086495697103
Energy: -4.358342737767341
Energy: -3.9984103555901527
Energy: -3.987083902267688
Energy: -3.932961375527063
Energy: -4.366992871509034
Energy: -3.970180053280542
Energy: -4.486705378653291
Energy: -4.38165386484656
Energy: -4.345681952268526
Energy: -4.33538295195828
Energy: -4.4936681032388615
Energy: -4.3805492338758265
Energy: -4.418053480305739
Energy: -4.04728305227423
Energy: -4.443939011049402
Energy: -3.732880861769723
Energy: -4.416489459337244
Energy: -4.047276152882719
Energy: -4.1123109267064315
Energy: -3.878571080955246

minimum gb energy = -5.516669709268864 eV
minimum distance =  2.28824026782649 Angstroms
sigma value = 365


========================================
theta = 59.99999999999999
========================================

Energy: -1.5523461997026786
Energy: -1.6763422788599365
Energy: -1.4439121071116245
Energy: -1.6763422788592093
Energy: -1.5523461997012242
Energy: -1.6763422788606634
Energy: -1.5852168169087215
Energy: -1.5523461997019516
Energy: -1.6763422788599365
Energy: -1.5852168171652967
Energy: -1.676342278858482
Energy: -1.5523461997019516
Energy: -1.6763422788592093
Energy: -1.585216817108581
Energy: -1.5523461997019516
Energy: -1.6763422788577549
Energy: -1.3873368845891394
Energy: -1.676342278858482
Energy: -1.5523461997019516
Energy: -1.6763422788599365
Energy: -1.5852168167808143
Energy: -1.5523461997026786
Energy: -1.6763422788592093
Energy: -1.5852168170199383
Energy: -1.6763422788592093
Energy: -1.5523461997012242
Energy: -1.6763422788592093
Energy: -1.5852168166695977
Energy: -1.5523461997019516
Energy: -1.6763422788606634
Energy: -1.295319926748535
Energy: -1.6763422788592093
Energy: -1.5523461997012242
Energy: -1.6763422788592093
Energy: -1.58521681727648
Energy: -1.5523461997012242
Energy: -1.676342278858482
Energy: -1.5852168169363523
Energy: -1.676342278857028
Energy: -1.5523461997012242
Energy: -1.6763422788592093
Energy: -1.585216816761909
Energy: -1.5523461997026786
Energy: -1.6763422788592093
Energy: -1.4439025460169257
Energy: -1.6763422788592093
Energy: -1.5523461997012242
Energy: -1.6763422788592093
Energy: -1.585216816625276
Energy: -1.5523461997012242
Energy: -1.6763422788592093
Energy: -1.3873368845905938
Energy: -1.676342278858482
Energy: -1.5523461997012242
Energy: -1.6763422788592093
Energy: -1.5852168170104854
Energy: -1.5523461997019516
Energy: -1.6763422788577549
Energy: -1.4977892492614164
Energy: -1.6763422788577549
Energy: -1.5523461997012242
Energy: -1.6763422788592093
Energy: -1.5852168168680356
Energy: -1.5523461997012242
Energy: -1.6763422788592093
Energy: -1.5852168167386411
Energy: -1.6763422788599365
Energy: -1.5523461997012242
Energy: -1.6763422788606634
Energy: -1.5852168169225367
Energy: -1.5523461997012242
Energy: -1.6763422788599365
Energy: -1.5852168175671968
Energy: -1.676342278858482
Energy: -1.5523461997019516
Energy: -1.6763422788592093
Energy: -1.5852168167568192
Energy: -1.5523461997019516
Energy: -1.6763422788577549
Energy: -1.5852168170518985
Energy: -1.676342278856301
Energy: -1.5523461997012242
Energy: -1.6763422788592093
Energy: -1.585216816724859
Energy: -1.5523461997026786
Energy: -1.6763422788599365
Energy: -1.5096355067395284
Energy: -1.6763422788592093
Energy: -1.5523461997019516
Energy: -1.676342278858482
Energy: -1.5852168170272094
Energy: -1.5523461997012242
Energy: -1.6763422788599365
Energy: -1.5852168168898162
Energy: -1.676342278858482
Energy: -1.5523461997019516
Energy: -1.6763422788606634
Energy: -1.5852168171463914
Energy: -1.5523461997026786
Energy: -1.676342278858482
Energy: -1.3873368845891394
Energy: -1.6763422788577549
Energy: -1.5523461997026786
Energy: -1.6763422788599365
Energy: -1.585216817054807
Energy: -1.5523461997004975
Energy: -1.6763422788599365
Energy: -1.5852168169516216
Energy: -1.6763422788592093
Energy: -1.5523461997012242
Energy: -1.6763422788592093
Energy: -1.5852168169087215
Energy: -1.5523461997019516
Energy: -1.6763422788606634
Energy: -1.5852168175265111
Energy: -1.6763422788599365
Energy: -1.5523461997026786
Energy: -1.6763422788592093
Energy: -1.5852168169683127
Energy: -1.5523461997012242
Energy: -1.6763422788592093
Energy: -1.5852168174523775
Energy: -1.676342278858482
Energy: -1.5523461997004975
Energy: -1.6763422788592093
Energy: -1.5852168168004466
Energy: -1.5523461997026786
Energy: -1.6763422788592093
Energy: -1.443903016662341
Energy: -1.6763422788592093
Energy: -1.5523461997019516
Energy: -1.676342278858482
Energy: -1.5852168167088623
Energy: -1.5523461997019516
Energy: -1.6763422788613904
Energy: -1.585216817472737
Energy: -1.676342278858482
Energy: -1.5523461997019516
Energy: -1.6763422788592093
Energy: -1.5852168173208345

minimum gb energy = -1.6763422788613904 eV
minimum distance =  2.37437916366361 Angstroms
sigma value = 23