Model name: model_name=Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001
a1: a1=[1, 0, 0]
a2: a2=[0, 1, 0]
a3: a3=[0, 0, 1]
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=90.0
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: 0.016646854250260242
Energy: 0.01737507843405544
Energy: 1.250672573314724
Energy: 0.0173750784334327
Energy: 0.01737507843405544
Energy: 2.237535614826737
Energy: 0.01737507843405544
Energy: 2.237535614826114
Energy: 1.250672573314724
Energy: 0.01737507843405544
Energy: 0.016646854250260242
Energy: 0.01737507843405544
Energy: 0.01737507843405544
Energy: 2.237535614826114
Energy: 0.01737507843405544
Energy: 2.237535614826737

minimum gb energy = 0.016646854250260242 eV
minimum distance =  2.49477745806372 Angstroms
sigma value = 1


========================================
theta = 14.250032697803595
========================================

Energy: -4.118006494802585
Energy: -4.5977017818067205
Energy: -5.02379718725721
Energy: -5.251313754918187
Energy: -5.41731178028129
Energy: -4.327819309074221
Energy: -4.316317989842481
Energy: -4.351823363627945
Energy: -5.74698828803507
Energy: -4.233806272493414
Energy: -4.998935082442808
Energy: -4.255739151087154
Energy: -5.933286781637784
Energy: -4.2858579994110615
Energy: -4.353209780175427
Energy: -4.910271557920697
Energy: -5.752307504702333
Energy: -4.406870763868041
Energy: -4.387830696739457
Energy: -4.380339618300951
Energy: -5.152128185623363
Energy: -4.002888806905795
Energy: -6.0351808000055165
Energy: -3.8827554295914664
Energy: -5.271773050633754
Energy: -4.636121392515099
Energy: -5.237218381470978
Energy: -4.424380851347695
Energy: -5.513436826037906
Energy: -4.47243749578837
Energy: -4.514004809904515
Energy: -4.225521169663885
Energy: -5.290772075507834
Energy: -4.472839973534896
Energy: -5.866967898447655
Energy: -4.142578796851738
Energy: -4.329863884329847
Energy: -4.098122192677996
Energy: -5.6948597958890534
Energy: -4.236419841854421
Energy: -5.375056028869271
Energy: -4.867756989872623
Energy: -4.5431060848291045
Energy: -4.911291879689537
Energy: -4.746306787202963
Energy: -4.7058693883936895
Energy: -4.246900411538275
Energy: -4.368217738928989
Energy: -4.938127679695521
Energy: -4.6646927430627745
Energy: -5.899115290764296
Energy: -4.280555848037067
Energy: -4.922503791197842
Energy: -4.247419701772074
Energy: -4.316500499213047
Energy: -4.558962675460311
Energy: -4.567125503809355
Energy: -4.561239957300924
Energy: -4.109462915984214
Energy: -4.538148176182196
Energy: -4.721192050050153
Energy: -4.391631743416726
Energy: -4.158007179241629
Energy: -4.342914511571108
Energy: -4.834946727660286
Energy: -4.598363359995417
Energy: -5.620713536921339
Energy: -4.7402407708662615
Energy: -5.151762121436246
Energy: -4.373656148495281
Energy: -5.32980272825671
Energy: -4.5102184155551175
Energy: -4.353927932992393
Energy: -3.879594648072263
Energy: -4.133811613203889
Energy: -4.153095744204427
Energy: -4.264208796697054
Energy: -5.046263383758328
Energy: -5.155006848098352
Energy: -4.970098615409253
Energy: -4.347507057542997
Energy: -4.001698181233912
Energy: -5.66541455402853
Energy: -3.9475097458716246
Energy: -4.420525040042279
Energy: -4.240314649767018
Energy: -5.710220826165734
Energy: -4.251554618087306
Energy: -4.596826181122291
Energy: -4.843722339009508
Energy: -5.64202927159668
Energy: -4.657386583898623
Energy: -4.733529877559199
Energy: -4.40055923741047
Energy: -4.961917760382117
Energy: -4.868865707110852
Energy: -4.9267424672832085
Energy: -4.511114743967387
Energy: -5.395781702536006
Energy: -4.599488139610759
Energy: -4.2308865437777365
Energy: -4.666562299617753
Energy: -5.519117304092607
Energy: -4.918395756634254
Energy: -3.9806795598356204
Energy: -4.20914733674028
Energy: -5.476749827454108
Energy: -4.672188023335222
Energy: -5.4830327056514365
Energy: -4.413364707516519
Energy: -4.101293256950412
Energy: -4.772456921386933
Energy: -5.6136596318800756
Energy: -4.561872253451774
Energy: -5.027884684242572
Energy: -4.434206330181097
Energy: -5.001071329577132
Energy: -4.937506725497085
Energy: -4.8198670094073615
Energy: -4.507888579399669
Energy: -5.954288354455195
Energy: -4.350700643400026
Energy: -5.022411558356189
Energy: -4.361742162666304
Energy: -4.46760584509005
Energy: -4.575595739406053
Energy: -4.846071380681859
Energy: -4.316481739229263
Energy: -5.746298358257437
Energy: -4.396707168067416
Energy: -4.598710169529707
Energy: -4.437722705049625

minimum gb energy = -6.0351808000055165 eV
minimum distance =  2.13966351690789 Angstroms
sigma value = 1


========================================
theta = 16.26020470831196
========================================

Energy: -4.29612193791767
Energy: -3.1330620410782037
Energy: -4.125102550744743
Energy: -3.3817861562871028
Energy: -6.443111806436147
Energy: -3.7856891857539963
Energy: -3.739882804353602
Energy: -3.785688677649876
Energy: -4.549459250798796
Energy: -3.358550121472935
Energy: -4.516368758658804
Energy: -3.5159336333799147
Energy: -4.563634379637731
Energy: -3.443120674305428
Energy: -4.930666399651073
Energy: -3.649426933073176
Energy: -4.507352945739473
Energy: -3.226014356404124
Energy: -5.964125652809793
Energy: -3.190415576647996
Energy: -4.845814731891899
Energy: -3.4666553237874065
Energy: -4.643893801510135
Energy: -3.3056943662890315
Energy: -6.255607965898446
Energy: -4.288364569163435
Energy: -4.579370089785481
Energy: -4.372308188827078
Energy: -4.490530294821179
Energy: -3.5796878780492487
Energy: -4.468820034871467
Energy: -3.4671300468701887
Energy: -4.486808794172233
Energy: -3.948677799865272
Energy: -4.6673991109577955
Energy: -3.8009760700105555
Energy: -4.168677529982848
Energy: -3.7220322509697508
Energy: -4.702530276467187
Energy: -3.5828526679415713
Energy: -5.893646740553585
Energy: -3.912820822354346
Energy: -4.529617056801758
Energy: -3.8904023326514765
Energy: -4.637640138281634
Energy: -3.1657239547949065
Energy: -4.21054067523676
Energy: -3.304678547700595
Energy: -3.94280188431353
Energy: -3.3908540820076962
Energy: -4.896449977889913
Energy: -3.5528421297933215
Energy: -4.233073715304556
Energy: -3.635653864958134
Energy: -6.901501901448812
Energy: -3.4013588454002237
Energy: -4.814467615476866
Energy: -3.219577275717945
Energy: -4.269123122636144
Energy: -3.1563003241386642
Energy: -6.113946098328667
Energy: -4.061233740673198
Energy: -4.399487258823372
Energy: -3.7230390052483875
Energy: -4.328356614380845
Energy: -3.5854485779851175
Energy: -4.879221527360365
Energy: -3.3606100469771616
Energy: -4.786580928371192
Energy: -3.801380758239508
Energy: -4.225250242739663
Energy: -4.035533504276415
Energy: -4.5287361575346345
Energy: -3.265914365388443
Energy: -4.648250111780519
Energy: -3.486237804594206
Energy: -5.862386225324744
Energy: -4.108626921688557
Energy: -4.1455487910545825
Energy: -4.289391510110544
Energy: -4.554512130845791
Energy: -3.2458219812077584
Energy: -4.782637312379842
Energy: -3.1524329178647106
Energy: -4.629978274438711
Energy: -3.1315422574500253
Energy: -4.183991245936425
Energy: -3.2988954534236608
Energy: -4.67487838279825
Energy: -3.4901598588458365
Energy: -4.279494101523562
Energy: -3.3351678102317326
Energy: -4.524441701535179
Energy: -3.304293708261123
Energy: -4.161593698091967
Energy: -3.4014795812251926
Energy: -6.4208858870237755
Energy: -3.840953347215956
Energy: -3.7956391480302725
Energy: -3.841874470763696
Energy: -4.499336251880003
Energy: -3.080994044035536
Energy: -5.010149990884009
Energy: -3.0065161973917722
Energy: -6.28628733845262
Energy: -3.785686462906847
Energy: -3.8761746992918162
Energy: -3.785686954445452
Energy: -4.651973206495246
Energy: -3.349932911894817
Energy: -4.343011973599706
Energy: -3.4990568482275726
Energy: -4.5835312655319775
Energy: -3.470222000473462
Energy: -4.54913488744344
Energy: -3.3989212860660585

minimum gb energy = -6.901501901448812 eV
minimum distance =  2.1011881769441 Angstroms
sigma value = 25


========================================
theta = 18.924644416051233
========================================

Energy: -3.064025610272153
Energy: -2.2316184674771797
Energy: -4.371694726548326
Energy: -2.2065311011534066
Energy: -3.0448194538874453
Energy: -2.216356984063719
Energy: -3.1305922495592187
Energy: -2.1026851439910392
Energy: -2.752722667178588
Energy: -2.4972576563966378
Energy: -2.7676295721353372
Energy: -2.449927847233223
Energy: -5.022122778528675
Energy: -2.3891677788213195
Energy: -2.770139208388971
Energy: -2.234779701807944
Energy: -2.7737874618438467
Energy: -2.0682960093751346
Energy: -3.755760432161657
Energy: -2.155946261672569
Energy: -3.0815541159808197
Energy: -2.5689992092155105
Energy: -2.8689107472454785
Energy: -2.490480804569772
Energy: -2.876585859924846
Energy: -2.90712439228416
Energy: -3.11075656034957
Energy: -2.702194223316165
Energy: -3.271494497216626
Energy: -2.4823191865486804
Energy: -2.7927359753383056
Energy: -2.665815348537932
Energy: -2.9451708818866016
Energy: -2.6701540795922902
Energy: -2.78004592267924
Energy: -2.8643433151718947
Energy: -2.933775677912021
Energy: -2.2948337097013973
Energy: -2.9050732660913656
Energy: -2.2848563577828003
Energy: -3.9796909461703343
Energy: -2.17861415175507
Energy: -2.9367500271351274
Energy: -2.2333394288355373
Energy: -2.921918794205086
Energy: -2.245011917790708
Energy: -3.021344754761139
Energy: -2.2304667554535675
Energy: -2.746988350244265
Energy: -2.4546783270936365
Energy: -2.7801159980882395
Energy: -2.333024128350581
Energy: -2.963762997988738
Energy: -2.342807659215955
Energy: -2.9150829468289436
Energy: -2.5228918870635986
Energy: -3.222012815339234
Energy: -2.1552274907527003
Energy: -2.6698431219446337
Energy: -2.273596702958738
Energy: -3.238727601863021
Energy: -4.49579724122809
Energy: -4.393154102343042
Energy: -4.415671276458787
Energy: -2.8843537920054847
Energy: -2.43531004559916
Energy: -2.7465368984933636
Energy: -2.3111803209735338
Energy: -2.6632103290135776
Energy: -2.522179480776363
Energy: -2.9304561473186603
Energy: -2.4026806056768413
Energy: -3.1891299448562003
Energy: -2.3412231255804627
Energy: -2.875288839085091
Energy: -2.3618074941352423
Energy: -2.8260929841386653
Energy: -2.359196420048252
Energy: -2.976542071697204
Energy: -2.493036747219489
Energy: -3.0814527232413256
Energy: -2.2064734103983077
Energy: -2.9741912683007325
Energy: -2.137154703333132
Energy: -2.9526671985424215
Energy: -2.126070237785016
Energy: -2.9799600209632864
Energy: -2.101722136178094
Energy: -3.182968784199775
Energy: -2.188865087957381
Energy: -3.1438187519200924
Energy: -2.1889171011575352
Energy: -2.9723912588514945
Energy: -2.497996515517387
Energy: -2.854994523635469
Energy: -2.410984530212798
Energy: -3.1021358429287558
Energy: -2.591952691515545
Energy: -2.87354231266332
Energy: -2.561431931452695

minimum gb energy = -5.022122778528675 eV
minimum distance =  2.09039609823193 Angstroms
sigma value = 9


========================================
theta = 22.619864948040426
========================================

Energy: -2.2066397758245846
Energy: -1.4186100168090456
Energy: -2.613894923676852
Energy: -1.4995283236254067
Energy: -2.1251733923697604
Energy: -2.292306482121011
Energy: -2.229414104207195
Energy: -2.4033435763454065
Energy: -1.680413800924499
Energy: -1.3846008079815475
Energy: -1.893433230247974
Energy: -1.3862793554458688
Energy: -2.0410365804542234
Energy: -1.6209668553044565
Energy: -1.81295901738761
Energy: -1.5012644934697532
Energy: -2.1432528409302076
Energy: -2.2950094786959774
Energy: -1.8564345814544732
Energy: -2.3001496613460466
Energy: -1.6843530429880351
Energy: -1.5133971686432048
Energy: -1.7930616406872184
Energy: -1.4810160036742595
Energy: -2.1070915969611117
Energy: -1.867429298218367
Energy: -1.863445359735185
Energy: -1.9497259985603528
Energy: -1.7683104798997342
Energy: -1.4012337896828726
Energy: -1.869477243071538
Energy: -1.4834854967111841
Energy: -2.1193071408304207
Energy: -2.374695780043982
Energy: -2.040881629978834
Energy: -2.3061801702166265
Energy: -2.05105551215084
Energy: -1.4079615122827758
Energy: -1.7939080988851734
Energy: -1.4441321481800509
Energy: -2.6891567557918052
Energy: -1.3312194848315098
Energy: -2.2942167748737625
Energy: -1.3841349305322397
Energy: -2.1461973352433974
Energy: -1.7916958743366416
Energy: -1.8823394633854686
Energy: -1.578206135281027
Energy: -1.2753210901950305
Energy: -1.4544292978614901
Energy: -3.2123085650209267
Energy: -1.3493194333387986
Energy: -2.132634829877999
Energy: -2.0472954936050796
Energy: -2.306565318539795
Energy: -2.0182736360230544
Energy: -1.3412198884714372
Energy: -1.481404872897795
Energy: -1.794778566763459
Energy: -1.2755060489517591
Energy: -2.093720474756973
Energy: -1.7194553418965008
Energy: -1.906357824156556
Energy: -1.5715507821913324
Energy: -1.770506290045935
Energy: -1.1841936733761822
Energy: -2.0380771060542076
Energy: -1.1945709714238395
Energy: -2.066322045050884
Energy: -1.5215765580143181
Energy: -1.9755794572594954
Energy: -1.4186358569845556
Energy: -2.1886680669065863
Energy: -2.3664366719791627
Energy: -2.8160671621520166
Energy: -2.322004988344276
Energy: -1.7555469142007616
Energy: -1.2683611894046574
Energy: -1.8092488743074047
Energy: -1.5167389111310416
Energy: -2.15664836754385
Energy: -2.0828045439741882
Energy: -1.9182501038599429
Energy: -2.0097363383622464

minimum gb energy = -3.2123085650209267 eV
minimum distance =  2.05219254229199 Angstroms
sigma value = 25


========================================
theta = 28.072486935852957
========================================

Energy: -1.5943899539437054
Energy: -0.5798343095533537
Energy: -3.373547306507123
Energy: -0.7444254267886314
Energy: -1.6138317028932507
Energy: -1.2880023531349072
Energy: -1.2485746104871323
Energy: -1.120889749751669
Energy: -1.4794202650265615
Energy: -0.9893590901520934
Energy: -1.2271718275711045
Energy: -0.9893603925812395
Energy: -1.670579369744603
Energy: -0.7078962104520059
Energy: -1.3060462990534154
Energy: -0.7962923514557583
Energy: -1.3598153282610348
Energy: -1.409113140011516
Energy: -1.4025391756415886
Energy: -1.3790875395848616
Energy: -1.365814680069642
Energy: -1.072937981925866
Energy: -1.4063112569920888
Energy: -1.0587168655555281
Energy: -1.4013084550498787
Energy: -0.9118412920025215
Energy: -1.3810188220233393
Energy: -0.9118399367884066
Energy: -1.3102041646049913
Energy: -0.7231581524973987
Energy: -1.5716518534299124
Energy: -1.0564267779167518
Energy: -1.3527908348952908
Energy: -1.0575833804246422
Energy: -1.5947814768056878
Energy: -1.0924305829965015
Energy: -1.620802593724994
Energy: -1.4298431218795131
Energy: -1.4410078256979173
Energy: -1.2080514636183246
Energy: -1.3551988466713456
Energy: -0.7697481824062704
Energy: -1.5139677074467734
Energy: -0.7282060512446549
Energy: -1.2008707653940074
Energy: -1.4538217139574179
Energy: -1.7186540429282866
Energy: -1.439544838441957
Energy: -1.3874241827628173
Energy: -1.2632044505146254
Energy: -0.973132375480278
Energy: -1.3025659796300006
Energy: -1.3986429289746791
Energy: -0.9187816018850031
Energy: -1.72601363085181
Energy: -1.1484900254912656
Energy: -1.2944133462516634
Energy: -0.8684611361976788
Energy: -1.3627070176560687
Energy: -0.8509718134360136
Energy: -1.451436551302309
Energy: -1.2426609976871352
Energy: -1.4610445077462477
Energy: -1.3323643953297848
Energy: -1.3721531936002356
Energy: -1.1667271287196408
Energy: -1.694246370275179
Energy: -1.1673982240410605

minimum gb energy = -3.373547306507123 eV
minimum distance =  2.08546295375015 Angstroms
sigma value = 17


========================================
theta = 31.890791801845708
========================================

Energy: -2.886687455884117
Energy: -2.5925796749611085
Energy: -3.1395474868197133
Energy: -2.824005594169935
Energy: -3.033113894280767
Energy: -2.679247837860473
Energy: -3.693683965669492
Energy: -2.644610808841083
Energy: -2.2563165771076807
Energy: -3.68318639162346
Energy: -2.806672772727414
Energy: -3.2155020088251116
Energy: -3.6512221309372466
Energy: -2.5321249328511457
Energy: -3.254466296826229
Energy: -2.839507195183112
Energy: -1.9230583483090993
Energy: -2.605217457782936
Energy: -3.0400339722393164
Energy: -2.7100755638592204
Energy: -3.345905091612404
Energy: -2.4933270917894714
Energy: -2.8190111811848073
Energy: -2.5446753422927393
Energy: -3.4418682427810205
Energy: -3.599701489165157
Energy: -3.717025668450264
Energy: -3.167455230589474
Energy: -2.629454551765146
Energy: -3.030968532893057
Energy: -2.953468903496213
Energy: -2.8931451566896698
Energy: -3.404675980129048
Energy: -2.4204652884887996
Energy: -2.791127292206766
Energy: -2.1476927616199175
Energy: -2.6617905456359696
Energy: -2.331683003590983
Energy: -3.4199423593974188
Energy: -2.3247047963702356
Energy: -3.708760998146215
Energy: -2.216136427182263
Energy: -2.77456021635696
Energy: -2.2975518623718187
Energy: -2.711709594670633
Energy: -3.542025832557313
Energy: -2.8877330170762665
Energy: -3.1528464943108947
Energy: -2.5503286773237064
Energy: -2.730258961826919
Energy: -2.785965013739156
Energy: -2.7092007666350395
Energy: -3.329089850489307
Energy: -2.794104448588574
Energy: -3.1822309432895204
Energy: -2.706625770861374
Energy: -2.8087164596756486
Energy: -3.0531894589977147
Energy: -2.797646379399398
Energy: -3.1558771625181063
Energy: -2.506289482302715
Energy: -2.200924174965019
Energy: -3.641902630506884
Energy: -2.362300423257866
Energy: -3.1960584355341917
Energy: -2.616411965745319
Energy: -2.3304278169316848
Energy: -2.8561676542814585
Energy: -2.9020808487681173
Energy: -2.939023315758367
Energy: -3.621927906734695
Energy: -2.847102619740456
Energy: -2.9137816349293497
Energy: -2.854423593597173
Energy: -3.1805795277664237
Energy: -2.617673546484912
Energy: -3.8390542810983526
Energy: -2.4165182095563273
Energy: -3.0613109339002045
Energy: -2.4849060515682515
Energy: -3.430895164822168
Energy: -2.8938560832081497
Energy: -2.753018298958511
Energy: -2.719283332005947
Energy: -3.234187581146285
Energy: -3.0080594171707533
Energy: -2.956183988908758
Energy: -2.6692534724894617
Energy: -2.6564533174740665
Energy: -2.889101434603909
Energy: -3.2331683968478866
Energy: -2.566710845099599
Energy: -2.808299449957659
Energy: -2.7964266809394527
Energy: -2.5510913719127792
Energy: -3.138291138830802
Energy: -2.849621139528201
Energy: -2.6196879045284214
Energy: -2.6776793967813726
Energy: -2.7775270778370262
Energy: -2.942257441319978
Energy: -2.662848107163687
Energy: -3.2124325873804707
Energy: -3.2308764819705904
Energy: -3.09191377651621
Energy: -2.7020907244707644
Energy: -1.652638041993488
Energy: -2.6796708754236875
Energy: -3.611311445253314
Energy: -2.54774337686925
Energy: -2.243695815827159
Energy: -2.552069413369219
Energy: -2.626873954825967
Energy: -2.529698564106337
Energy: -2.9869809644753813
Energy: -2.064434313223856
Energy: -3.4301759015590445
Energy: -3.0803037224676304
Energy: -2.6919694738536277
Energy: -2.8704420927755865

minimum gb energy = -3.8390542810983526 eV
minimum distance =  2.16307592162068 Angstroms
sigma value = 53


========================================
theta = 36.86989764584402
========================================

Energy: -0.23935124524500412
Energy: 0.024127342268857956
Energy: -2.6581491875746397
Energy: -0.13446595428556884
Energy: -0.4911269828106024
Energy: 0.18824161749194082
Energy: -2.6048290461932546
Energy: 0.20954321083259939
Energy: -0.45514610245481396
Energy: -0.26114633818364913
Energy: -2.7036913064329195
Energy: -0.2826740440147625
Energy: -0.5574560663355856
Energy: -0.14761112864873352
Energy: 0.6286035614163644
Energy: -0.2780842930282227
Energy: -0.46047071353106417
Energy: 0.24059722054445953
Energy: -2.7698284628780323
Energy: 0.1461570051428977
Energy: -0.3460361453370592
Energy: -0.5980714325500777
Energy: -3.081445298833189
Energy: -0.3694226130654593
Energy: -0.4974414135491208
Energy: 0.16883560850391013
Energy: -2.555623749325056
Energy: -0.15813678336087955
Energy: -0.6439456911409863
Energy: -0.039027867404869826
Energy: -2.637647661398818
Energy: -0.44371834238570157
Energy: -0.5201040352034516
Energy: 0.004744115193424989
Energy: -2.683754255004665
Energy: -0.3210178586416468
Energy: -0.43518357322564744
Energy: -0.14758740579015708
Energy: -2.505239376874474
Energy: 0.01632072482841556
Energy: -0.45870417138748293
Energy: -0.20651133361478222
Energy: -2.953645557374043
Energy: -0.2682327464267636
Energy: -0.456310364721891
Energy: 0.14840227122645347
Energy: -0.05776350283597971
Energy: 0.0905966723339085
Energy: -0.5003123609796588
Energy: -0.21222676141108257
Energy: -0.23280174974865805
Energy: -0.10351315470067915

minimum gb energy = -3.081445298833189 eV
minimum distance =  2.17681026588349 Angstroms
sigma value = 9


========================================
theta = 41.112090439166934
========================================

Energy: -2.461795828543838
Energy: -3.073694046171039
Energy: -3.74201745057167
Energy: -2.81587735498325
Energy: -2.489457922189335
Energy: -2.64784277731803
Energy: -4.176346135624261
Energy: -2.7826037145307962
Energy: -4.303896916888691
Energy: -2.860841679021928
Energy: -2.9414652891176543
Energy: -2.934692008979568
Energy: -3.6627679646543068
Energy: -3.2804600829900967
Energy: -4.145097851453545
Energy: -3.065885665139773
Energy: -2.1091690302166923
Energy: -2.4896621394738503
Energy: -3.5501231946505345
Energy: -2.14261981926201
Energy: -3.5174002106894373
Energy: -3.24822457755446
Energy: -3.4280856666770956
Energy: -3.7515659331973894
Energy: -2.4881933252414252
Energy: -3.3331285059725677
Energy: -3.5676479981061084
Energy: -2.8805940941645836
Energy: -3.4676435940615407
Energy: -3.2377772916872054
Energy: -2.766703534996838
Energy: -4.1441250468544695
Energy: -3.879221659474659
Energy: -2.3887729769036654
Energy: -3.8312778346698435
Energy: -2.5096766709201273
Energy: -2.6855858547347586
Energy: -3.1486931068255126
Energy: -3.7882596494207212
Energy: -3.5562702214930213
Energy: -3.9194485303248445
Energy: -2.5324561624175606
Energy: -2.9688480823484618
Energy: -2.2164042650225126
Energy: -2.2644109031950737
Energy: -1.9740812194823951
Energy: -2.6388805924284604
Energy: -2.323602689202289
Energy: -2.7776421722672526
Energy: -2.0442848920279135
Energy: -2.3997933907195184
Energy: -2.1270223671820774
Energy: -3.8477945240369413
Energy: -2.3214820013744295
Energy: -3.185751025392886
Energy: -2.224905322581736
Energy: -3.731310180722006
Energy: -3.8553881231687757
Energy: -2.8369169817611746
Energy: -3.463174653699234
Energy: -2.6280583931296047
Energy: -2.2096079602002945
Energy: -3.0197893449792748
Energy: -2.453975677654373
Energy: -3.5433077575065903
Energy: -2.687696034867859
Energy: -3.8232937396276525
Energy: -3.054245664387605
Energy: -3.4919391306623773
Energy: -2.926657140582265
Energy: -3.143362624546112
Energy: -3.5077486152110127
Energy: -3.228421823798038
Energy: -2.982796911301417
Energy: -3.8283970321450447
Energy: -2.852767144028977
Energy: -2.5615232795159044
Energy: -3.238409091920208
Energy: -2.1411075472458427
Energy: -2.762782021264623
Energy: -3.302862572103948
Energy: -3.208432497062534
Energy: -3.4672591455911257
Energy: -2.787863505306564
Energy: -2.3996500051916425
Energy: -3.1305489160440265
Energy: -2.6887291860217943
Energy: -2.7022589452264922
Energy: -3.839291500281462
Energy: -2.9250359269288517
Energy: -3.2016236414323602
Energy: -2.880884972345088
Energy: -3.2773515894438447
Energy: -3.4217567257764765
Energy: -3.586468792494781
Energy: -3.193998848906681
Energy: -3.6641247282449707
Energy: -1.9548264951565837
Energy: -2.1219230175618358
Energy: -2.292910913438975
Energy: -3.3552565154339153
Energy: -3.7569002186324765
Energy: -2.7989771731453184
Energy: -3.297712541908645
Energy: -2.897765765987739
Energy: -3.23754526256064
Energy: -3.361819606489929
Energy: -3.263576298705509
Energy: -2.4421555016447014
Energy: -3.146108501335863
Energy: -3.7204554490893202
Energy: -2.8779236544235953
Energy: -2.880428268471484
Energy: -3.3186299176343974
Energy: -3.8385685285093922
Energy: -2.845512445845839
Energy: -3.802047359930466
Energy: -2.017330148857466
Energy: -2.3002218898128253
Energy: -2.1843755942892336
Energy: -2.6536033248812627
Energy: -2.6004928754023022
Energy: -2.783225698998469
Energy: -2.935602202500569
Energy: -3.6799943029616697
Energy: -2.2399098219370104
Energy: -3.462826344659105
Energy: -2.0245447786482145
Energy: -3.8704556069162073
Energy: -2.582144609144212
Energy: -3.3905334454745915
Energy: -2.609475982344237
Energy: -3.207706226657093
Energy: -3.0376364265981386
Energy: -3.6104392670392924
Energy: -3.1945041791897375
Energy: -2.795071481501012
Energy: -2.2539179504419136
Energy: -2.5797134411601355
Energy: -2.7844354993087372

minimum gb energy = -4.303896916888691 eV
minimum distance =  2.17076770344489 Angstroms
sigma value = 73


========================================
theta = 43.60281897270362
========================================

Energy: -1.368797426673503
Energy: -1.0503771395397423
Energy: -1.682235019152273
Energy: -0.9359472992839362
Energy: -2.1250442494041533
Energy: -1.973977561754616
Energy: -2.7036924392463693
Energy: -2.259745583855533
Energy: -2.72685710429944
Energy: -2.0739347828867944
Energy: -2.712582345439756
Energy: -1.8383566502826085
Energy: -2.3100319075651927
Energy: -2.005632338689348
Energy: -1.2706443067698812
Energy: -1.9456595870730082
Energy: -2.1596386956406017
Energy: -2.0214846014238876
Energy: -1.9238633955373543
Energy: -1.9332219688320091
Energy: -1.4421279728078957
Energy: -2.301954645816239
Energy: -2.3325004908410434
Energy: -2.3325894832295138
Energy: -0.1329942711874398
Energy: -2.663023418084132
Energy: -2.5835694934541826
Energy: -2.4949864001984685
Energy: -2.505375708607044
Energy: -2.4694990244598
Energy: -2.231350321149203
Energy: -2.3624101355350673
Energy: -1.5289623939460055
Energy: -2.60465362975546
Energy: -2.7498752194482123
Energy: -2.7153884048958545
Energy: -2.6899434878844946
Energy: -2.114735907026256
Energy: -2.3479646890393373
Energy: -1.8619615640008453
Energy: -2.5642527434177476
Energy: -2.5894624285928565
Energy: -1.626344478160181
Energy: -2.6730353147135513
Energy: -1.6207422336539352
Energy: -2.6158232249308346
Energy: -2.228676379925539
Energy: -2.5078693803454373
Energy: -0.9319454149643804
Energy: -2.328980552361325
Energy: -1.12515572118989
Energy: -2.0384498994750753
Energy: -2.4937671394436
Energy: -1.9995990364041403
Energy: -1.124751680000415
Energy: -2.192662888739878
Energy: -2.7838650875512396
Energy: -2.1579715005974096
Energy: -1.9873275374282853
Energy: -1.3375049295034813
Energy: -1.517970228989099
Energy: -2.43024720171284
Energy: -2.660061868397418
Energy: -2.6055310108056964
Energy: -1.8049284843801414
Energy: -1.0204114074924033
Energy: -2.582697526291277
Energy: -0.913611483809236
Energy: -2.305990498635458
Energy: -1.805946886256403
Energy: -2.80408966337064
Energy: -1.4056582929861292
Energy: -2.2236106770308193
Energy: -1.7463983779134193
Energy: -2.4342030208462306
Energy: -2.791036787649863
Energy: -2.2557465356639854
Energy: -0.7390268555153645
Energy: -0.8524593297805064
Energy: -1.0783250636905344
Energy: -1.8048415156271433
Energy: -2.2242914215692657
Energy: -2.381013630786379
Energy: -2.432189668079516
Energy: -1.1517779993369197
Energy: -1.714559972230698
Energy: -1.9259060441549956
Energy: -1.696685103008359

minimum gb energy = -2.80408966337064 eV
minimum distance =  2.19735736320595 Angstroms
sigma value = 7


========================================
theta = 46.39718102729638
========================================

Energy: -2.016439930566021
Energy: -2.0289800267863383
Energy: -2.6977478438932394
Energy: -1.8429784855074884
Energy: -1.6262812708915297
Energy: -1.6322848067485571
Energy: -2.7630271288219874
Energy: -1.4534161165734816
Energy: -2.3476137070444736
Energy: -2.074120777794103
Energy: -2.2082398520795414
Energy: -1.6061917634616611
Energy: -2.154619116587716
Energy: -1.4944939828779318
Energy: -3.087178341623023
Energy: -1.2928047243131586
Energy: -2.422461369638681
Energy: -2.1065082752009014
Energy: -2.828934345834393
Energy: -2.0610087664010988
Energy: -3.0098380506245466
Energy: -2.074133038809671
Energy: -1.7615054815553095
Energy: -2.0023827570968424
Energy: -1.551660036676137
Energy: -1.8519618036180472
Energy: -2.346902425781275
Energy: -2.049046167014745
Energy: -2.372242700184985
Energy: -1.9225575620967643
Energy: -1.579888825767886
Energy: -1.6263745009239956
Energy: -2.677937166604852
Energy: -1.8148729559547427
Energy: -2.733570101766218
Energy: -1.7592926922796104
Energy: -2.831663419456418
Energy: -1.705462857929818
Energy: -2.0094744349020117
Energy: -1.5166904947357516
Energy: -2.6217777382872143
Energy: -1.694447325570183
Energy: -2.649177667955002
Energy: -1.3299103489330617
Energy: -2.557591056536064
Energy: -2.05265376469805
Energy: -2.1032131459318015
Energy: -1.841944078018391
Energy: -1.9071684564523892
Energy: -1.9658805563049042
Energy: -1.8789622877098813
Energy: -1.6337549781742688
Energy: -2.0215454969595252
Energy: -2.488786574694466
Energy: -2.2258185838453715
Energy: -2.3030240495773358
Energy: -2.8590504039865037
Energy: -1.3055297944831374
Energy: -1.5684224191452716
Energy: -1.6543652484701534
Energy: -2.1773960400199215
Energy: -1.961036219558856
Energy: -2.030060833960905
Energy: -2.0586418295060556
Energy: -3.278798197675354
Energy: -1.9728649920886696
Energy: -2.9684824320674554
Energy: -1.8646088554603957
Energy: -3.1586055466685963
Energy: -1.98591602188555
Energy: -2.4106592457613636
Energy: -1.9311030686657678
Energy: -3.1896692819867964
Energy: -1.6216652005226413
Energy: -2.489059852076163
Energy: -1.507751317468944
Energy: -2.8329321257849442
Energy: -1.7427236514510729
Energy: -2.2429246842062485
Energy: -2.430259693973351
Energy: -2.392901142289509
Energy: -1.6269033239552142
Energy: -3.2802318067702263
Energy: -1.6912247341958884
Energy: -2.5200478125221584
Energy: -1.3733098788036644
Energy: -1.6337401063886992
Energy: -1.4774089757083406
Energy: -1.5007524551362819
Energy: -1.9870108873873848
Energy: -2.8330409533012575
Energy: -2.3683664277787555
Energy: -1.7005330208331533
Energy: -1.7343394163963608
Energy: -1.989438431339239
Energy: -2.0429391795883936
Energy: -1.9191388678707126
Energy: -1.7898852582268943
Energy: -2.7553211428501783
Energy: -1.6605641057474823
Energy: -2.636442262396375
Energy: -2.005753062547004
Energy: -2.8887478145363
Energy: -2.276288256769407
Energy: -2.5436458610214023
Energy: -1.5198849983148812
Energy: -2.3726553895413973
Energy: -1.2488942781898433
Energy: -2.808265465350704
Energy: -2.021321563376709
Energy: -3.175600097804848
Energy: -2.4106690328233906
Energy: -1.7969738346145376
Energy: -2.006489544990796
Energy: -2.4670494811596217
Energy: -2.1063520422896183
Energy: -1.3281629495616956
Energy: -1.035792133602486
Energy: -2.8074289873246436
Energy: -1.0357867578999669
Energy: -2.113276564699089
Energy: -1.6688383449354454
Energy: -3.2365060723949086
Energy: -1.8503017173108793

minimum gb energy = -3.2802318067702263 eV
minimum distance =  2.13758972560869 Angstroms
sigma value = 29


========================================
theta = 53.13010235415598
========================================

Energy: 0.815457057277196
Energy: 1.029514651184019
Energy: -1.1926851481324117
Energy: 1.029514651184019
Energy: 0.9476574815284456
Energy: 0.975028484265989
Energy: 0.9297652216601875
Energy: 0.9012311238985514
Energy: -1.084674601280452
Energy: 0.9336978857717936
Energy: 0.9517099308425284
Energy: 0.9950999398243364
Energy: 0.9268945058767991
Energy: 1.0556151881483091
Energy: 0.9107627931597441
Energy: 1.0556151881505058
Energy: 0.8843281901919601
Energy: 1.0289840163925075
Energy: 0.9717440659774406
Energy: 1.028984031714088
Energy: 0.9357064836285934
Energy: 0.743306681874842
Energy: 0.9371554674520773
Energy: 0.9956447240178381
Energy: 0.9283195525308786
Energy: 1.1065186576612431
Energy: 0.9141497045098312
Energy: 1.1065186576473802
Energy: 0.9102247014536986
Energy: 1.057218875769481
Energy: 0.9067783988205198
Energy: 1.0572177117093673
Energy: 0.9872252615337748
Energy: 1.0196777139827475
Energy: 1.0764088533736542
Energy: 1.0149612123978455

minimum gb energy = -1.1926851481324117 eV
minimum distance =  2.24516415803181 Angstroms
sigma value = 5


========================================
theta = 59.48976259388444
========================================

Energy: -1.2746679590901198
Energy: -1.7962775123864758
Energy: -3.3820836903137956
Energy: -1.922183283348201
Energy: -2.354375449941198
Energy: -1.6947115791463274
Energy: -2.3507613677778445
Energy: -1.8444133920471897
Energy: -2.2453192600320384
Energy: -1.6446193436792262
Energy: -2.013683213345897
Energy: -1.6446194166703352
Energy: -2.244741751724764
Energy: -1.5448404145507215
Energy: -2.214331029930413
Energy: -1.544840414657897
Energy: -1.9580607043073797
Energy: -1.8506496706993727
Energy: -0.9995177568576266
Energy: -1.7061592223326723
Energy: -2.2022243205769
Energy: -2.0690300673189017
Energy: -2.432809840360818
Energy: -1.951341051219667
Energy: -2.177038216367275
Energy: -1.7261067609435377
Energy: -2.2548203825410322
Energy: -1.7459475663821198
Energy: -2.487578697573003
Energy: -2.637460042824541
Energy: -2.329784946849772
Energy: -2.2540530490073025
Energy: -2.3534266037740847
Energy: -1.6632119053127083
Energy: -2.520496101481795
Energy: -1.66489787675649
Energy: -2.5452344172359385
Energy: -1.8514938945000956
Energy: -2.4144842468339265
Energy: -1.8513902062821979
Energy: -2.881052185657355
Energy: -1.8341026186162515
Energy: -2.7529030105399075
Energy: -1.9645437185168702
Energy: -2.108213411616537
Energy: -1.584961454454013
Energy: -2.1458572427140385
Energy: -1.5849502123095383
Energy: -1.786885572328944
Energy: -2.1510433624917953
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Energy: -2.633422744300227
Energy: -1.8795879927075374
Energy: -1.856430244239364
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Energy: -2.2598593936154936
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Energy: -1.7422641923328868
Energy: -1.5632366153034984
Energy: -2.55446961126684
Energy: -1.5089110005094153
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Energy: -3.2514110669052774
Energy: -1.5433952611385922
Energy: -2.4472935748348794
Energy: -2.10285246678884
Energy: -2.3356879723174613
Energy: -2.5411523753385468
Energy: -2.9747613564498594
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Energy: -2.316998573302048
Energy: -1.5331209896997635
Energy: -1.6940753446717798
Energy: -1.6179349627325956
Energy: -2.0804348093880254
Energy: -1.6178796623662817
Energy: -2.377633472701241
Energy: -1.895930144135456
Energy: -2.8298631324267123
Energy: -1.8959301886295983
Energy: -2.2555712892428987
Energy: -1.3704595869806653
Energy: -2.3154051797057607
Energy: -1.370459586995015
Energy: -1.997933609201323
Energy: -1.5864336340916494
Energy: -2.4324609047141617
Energy: -1.5864336300197324
Energy: -1.9543877004391783
Energy: -1.9568410321268241
Energy: -2.3101656180826957
Energy: -1.961087734231121
Energy: -2.6443848953572813
Energy: -1.5856728334928893
Energy: -2.327387721130419
Energy: -1.5856728533793512
Energy: -2.7185986885263094
Energy: -1.8125199039854778
Energy: -1.9240707818712919
Energy: -1.9838693205370979
Energy: -2.7135790203611307
Energy: -1.5428018168232895
Energy: -1.8184502942962122
Energy: -1.542801808560058
Energy: -2.294170467812296
Energy: -1.863072454838298
Energy: -1.8409349737955845
Energy: -2.0381735363975624
Energy: -2.6149842376554484
Energy: -1.9736286497017141
Energy: -1.8649968913496375
Energy: -2.031162591041788
Energy: -1.7881949205533583
Energy: -1.3544761440269455
Energy: -2.2931747892050063
Energy: -1.3544761437755877
Energy: -1.984578388877443
Energy: -1.8804317288216965
Energy: -2.838522892174681
Energy: -1.8720671801582252

minimum gb energy = -3.3820836903137956 eV
minimum distance =  2.16151032168606 Angstroms
sigma value = 1


========================================
theta = 61.92751306414704
========================================

Energy: -1.2190426234941576
Energy: -1.232204182569524
Energy: -2.1180434397943366
Energy: -1.2336548094434696
Energy: -0.9181896742337903
Energy: -0.7869249123261901
Energy: -1.080008580905085
Energy: -0.7619778833282259
Energy: -1.634520385751112
Energy: -1.3131678342286548
Energy: -1.0027622626002184
Energy: -1.475315311192133
Energy: -1.4382464164563515
Energy: -0.870414501376878
Energy: -1.2295323245511764
Energy: -0.7417586044765263
Energy: -1.9498820431355122
Energy: -0.1670452156039073
Energy: -1.085017153239085
Energy: -0.16704522106493502
Energy: -2.12994298202393
Energy: -1.0553937272860783
Energy: -1.1755063676722883
Energy: -0.923884308205079
Energy: -1.8681994664186128
Energy: -0.6355690838158249
Energy: -1.1379525640005552
Energy: -0.581450730510693
Energy: -1.809389550424728
Energy: -1.4913334013799118
Energy: -1.243465704038631
Energy: -2.0041864105690186
Energy: -1.0830614592933565
Energy: -1.4127291297057694
Energy: -1.6510873007612725
Energy: -1.2712298103236228
Energy: -1.3878715418289278
Energy: -1.4033379752456716
Energy: -1.6595052178223884
Energy: -0.8889722416593594
Energy: -1.6971922244898563
Energy: -1.1482577041802424
Energy: -1.6347210670573742
Energy: -1.169706103595188
Energy: -1.692723873753774
Energy: -0.6883106326153283
Energy: -1.231872475660423
Energy: -0.7308666309110622
Energy: -2.4859424635621235
Energy: -0.7104479586226066
Energy: -1.2756452330022534
Energy: -1.0144187106212739
Energy: -1.3355564214442612
Energy: -1.0422491759602908
Energy: -1.09768313571231
Energy: -1.0959206233454981
Energy: -1.1238106199678426
Energy: -0.7556583342636377
Energy: -1.4568106433734849
Energy: -0.762082846088448
Energy: -1.5296942707107948
Energy: -1.6104342921403247
Energy: -1.2815014168580172
Energy: -1.552435563175594
Energy: -0.8619208398945223
Energy: -0.8432267551977072
Energy: -1.0812137056288336
Energy: -0.8430554404701414
Energy: -1.1280321200665864
Energy: -1.2342694941147703
Energy: -2.3547369941773733
Energy: -1.2343853361004233
Energy: -1.1667644639698873
Energy: -0.9317858238033427
Energy: -1.0800085785576194
Energy: -0.7945050314968575
Energy: -2.035855644473622
Energy: -1.7563432345757635
Energy: -1.0028070645778053
Energy: -1.652019040287746
Energy: -1.4338076354765177
Energy: -0.9098891348773349
Energy: -1.2036085840423638
Energy: -0.739758728001412
Energy: -1.694055793420645
Energy: -0.16704522086766743
Energy: -1.1662552365533683
Energy: -0.1670452219218814
Energy: -2.1264673331673842
Energy: -0.8905681252407731
Energy: -1.4096831177198925
Energy: -0.9408728120423221
Energy: -1.7637342934460047
Energy: -0.5813969590675416
Energy: -0.9208697462592861
Energy: -0.5814523846419466

minimum gb energy = -2.4859424635621235 eV
minimum distance =  2.21827349679633 Angstroms
sigma value = 17


========================================
theta = 64.01076641616699
========================================

Energy: -2.2179287529759857
Energy: -2.313975765918973
Energy: -3.47184521199129
Energy: -2.3139757659054188
Energy: -2.6131663531795684
Energy: -2.8380833364105786
Energy: -3.0993339048301993
Energy: -2.8380833431103487
Energy: -2.3155638456214995
Energy: -2.439818277593137
Energy: -2.937798173469485
Energy: -2.4398182661496524
Energy: -3.389485755991009
Energy: -2.8626794984738004
Energy: -2.728970083550255
Energy: -2.8626795018188744
Energy: -3.5062149709006003
Energy: -2.533470361867261
Energy: -3.2520703043487345
Energy: -2.533470384076884
Energy: -3.272945176591685
Energy: -2.9514478996475275
Energy: -3.0564931376641864
Energy: -2.951447601345396
Energy: -3.218636064905261
Energy: -2.3421679176839976
Energy: -3.011262621676217
Energy: -2.3421679176910972
Energy: -3.3565981037583996
Energy: -2.3910361598526086
Energy: -3.8668178293935638
Energy: -2.391036159793934
Energy: -3.0444338921795286
Energy: -2.4753443835527587
Energy: -3.097099308256627
Energy: -2.4753443835017697
Energy: -3.0777367604613834
Energy: -2.252764390270104
Energy: -3.050865958359931
Energy: -2.2527643902778487
Energy: -2.681485575244078
Energy: -3.0609502276327394
Energy: -3.067969934656935
Energy: -3.060950102983826
Energy: -2.865899130785602
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Energy: -3.0224423901091266
Energy: -2.3023844151789525
Energy: -3.689892859088168
Energy: -2.4008632772752865
Energy: -2.9049342204007247
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Energy: -2.970739087886667
Energy: -2.4678746192100145
Energy: -2.6716847093292255
Energy: -2.4678743235523166
Energy: -2.9072607121685086
Energy: -3.049767199324463
Energy: -2.3994361418426613
Energy: -3.0497671992941275
Energy: -2.9268690056064357
Energy: -2.366739302831934
Energy: -2.4540691356899607
Energy: -2.3726679635943326
Energy: -2.6829848526734326
Energy: -3.0439714353301524
Energy: -3.148024982210733
Energy: -3.04397143537011
Energy: -2.851849998468128
Energy: -2.6816342108457043
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Energy: -2.68163422253762
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Energy: -2.7621604574710843
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Energy: -2.762155613259409
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Energy: -2.399763020251535
Energy: -3.585158261151523
Energy: -2.399763019951529
Energy: -2.850976606139772
Energy: -2.8408773694641756
Energy: -3.033590151572162
Energy: -2.8408773694467486
Energy: -3.484107499237887
Energy: -2.462098939615741
Energy: -2.7286962682750535
Energy: -2.462098939631818
Energy: -3.1659800235228475
Energy: -2.5424843366989145
Energy: -2.8489265104547448
Energy: -2.5424843366672887
Energy: -3.0080902325633057
Energy: -2.5591067654776816
Energy: -2.605552742873177
Energy: -2.5591067659583486
Energy: -3.5273842593645983
Energy: -2.508926262900185
Energy: -2.852111782246131
Energy: -2.5089262628356415
Energy: -3.1185780506222245
Energy: -2.3545533090098942
Energy: -3.6707330893864207
Energy: -2.3545533090060213
Energy: -2.1982803194305753
Energy: -2.7184808419376107
Energy: -2.9826972839751287
Energy: -2.6875936339468485
Energy: -2.3913028746224536
Energy: -3.019027859800248
Energy: -2.857424217957132
Energy: -3.0190380564126498
Energy: -2.796808030136396
Energy: -2.2208830577436225
Energy: -2.6986964997540746
Energy: -2.2208830577629852
Energy: -2.834037626886344
Energy: -1.6354413460468389
Energy: -2.7783577490111107
Energy: -1.6354413460642654
Energy: -3.1177751807244034
Energy: -2.256765306739352
Energy: -2.7987851643297335
Energy: -2.2567653067600055
Energy: -2.9643767356574067
Energy: -2.9566638645206416
Energy: -2.722760237533589
Energy: -2.956663863667739
Energy: -2.957795435050023
Energy: -2.3049760206875285
Energy: -2.690442674789731
Energy: -2.3049760208456
Energy: -3.056154779940313
Energy: -2.0482722915676104
Energy: -2.600184918945237
Energy: -2.04827229181921
Energy: -3.40636489257125
Energy: -2.709700033260471
Energy: -3.0977456571480544
Energy: -2.7097013085650636
Energy: -2.997607806776335
Energy: -2.2987774263451133
Energy: -3.1187236368375877
Energy: -2.2987774263425313
Energy: -3.0504226806161614
Energy: -2.9156835424920717
Energy: -3.2407972575581367
Energy: -2.9156835577045004
Energy: -2.4418068959028667
Energy: -2.429475433786561
Energy: -3.3690309688372184
Energy: -2.429475433968454

minimum gb energy = -3.8668178293935638 eV
minimum distance =  2.18636970872459 Angstroms
sigma value = 89


========================================
theta = 67.38013505195957
========================================

Energy: -2.330459819520892
Energy: -2.570313265122524
Energy: -3.077753591339319
Energy: -2.570326119651297
Energy: -0.3662199783692254
Energy: -1.68980413068655
Energy: -1.4617710812915972
Energy: -1.6897991850757386
Energy: -2.419791290395247
Energy: -0.5462344837671896
Energy: -0.32221695625835867
Energy: -0.5462344840659868
Energy: -0.23138483141524377
Energy: -1.7652218647211058
Energy: -1.0128291647207464
Energy: -1.7266244367084875
Energy: -0.6041602658634676
Energy: -0.9486150864039652
Energy: -1.3793038168143397
Energy: -0.9542554069708351
Energy: -0.37787733346008945
Energy: -0.6727541803607957
Energy: -1.3825915163649531
Energy: -0.7002021380649232
Energy: -2.505916831634398
Energy: -0.4553597281274068
Energy: -0.5738724690180894
Energy: -0.45535972829958465
Energy: -2.4421770183468197
Energy: -0.40613405559818794
Energy: -1.3565574773080178
Energy: -0.40613405427476745
Energy: -0.6604172790617964
Energy: -2.0023243630551453
Energy: -2.5830625783717367
Energy: -1.7995971639569242
Energy: -0.99809134570014
Energy: -0.42569841792815555
Energy: -0.6193577418964842
Energy: -0.33313277106982214
Energy: -1.2299707726882478
Energy: -1.4873838545520408
Energy: -0.5375829642654375
Energy: -1.4873836789455321
Energy: -0.7392910300814786
Energy: -0.5211209518888796
Energy: -1.1389919642414161
Energy: -0.5211203780174795
Energy: -0.7146132880630588
Energy: -0.8443540394064718
Energy: -0.28872049422003887
Energy: -0.8438980743582674
Energy: -0.5483683122989049
Energy: -1.9866279784089114
Energy: -1.3602238794393717
Energy: -2.036914346572361
Energy: -2.4068699851460287
Energy: -0.8763115123312899
Energy: -0.7439950322306363
Energy: -0.7093406784361194

minimum gb energy = -3.077753591339319 eV
minimum distance =  2.24867322241706 Angstroms
sigma value = 13


========================================
theta = 71.07535558394876
========================================

Energy: -2.048757552948877
Energy: -2.531550129541934
Energy: -2.4507434530063152
Energy: -2.5315501295483043
Energy: -2.5369872664402084
Energy: -2.4703541451593876
Energy: -2.9403138888548894
Energy: -2.4703541451488342
Energy: -2.771449307344475
Energy: -2.7061456301379208
Energy: -1.7893903698148532
Energy: -2.7061456299264095
Energy: -2.970391408661951
Energy: -2.8245297828428044
Energy: -3.1574644865989425
Energy: -2.8341395787563686
Energy: -2.9112246845117307
Energy: -2.250159046057384
Energy: -2.4921455839939903
Energy: -2.250159046566762
Energy: -3.2057822573263137
Energy: -2.4405385806110993
Energy: -2.3555833624762057
Energy: -2.4405385806379325
Energy: -2.4184089266738606
Energy: -2.627765439844347
Energy: -2.720370212668756
Energy: -2.627765446058415
Energy: -3.49964940044444
Energy: -2.249725444629966
Energy: -2.2356456428821967
Energy: -2.2497254444757244
Energy: -3.0713118559023034
Energy: -2.5321634516955935
Energy: -2.680420500119787
Energy: -2.53216362717897
Energy: -2.6966503271915614
Energy: -2.0340363549177067
Energy: -2.522541105872404
Energy: -2.0340363609973524
Energy: -2.4097625527993425
Energy: -1.9571571461774722
Energy: -2.928051023016467
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Energy: -2.704744039117374
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Energy: -2.1794205078830884
Energy: -2.5870544822402555
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Energy: -2.933273870797328
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Energy: -3.7345316643685673
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Energy: -3.148237709346057
Energy: -2.9007642701295975
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Energy: -2.413970297933521
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Energy: -2.4139702980757303
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Energy: -2.272882574669256
Energy: -2.279236423651221
Energy: -2.2728825746543917
Energy: -3.078849785613147
Energy: -2.276962204826764
Energy: -2.2939806061190993
Energy: -2.276962204843044
Energy: -2.919626236246168
Energy: -2.469325182950091
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Energy: -2.4693248220795034
Energy: -3.0950323229917895
Energy: -3.0952884921154693
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Energy: -3.059524942362506
Energy: -2.7722831413090607
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Energy: -3.145272717164957
Energy: -1.8365172700255044
Energy: -2.7116316627621733
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Energy: -3.316021584699733
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Energy: -2.1372289553221737
Energy: -3.024130292282703
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Energy: -2.4268425783488348
Energy: -2.6824660912693155
Energy: -3.2837154347156052
Energy: -2.682466724048672
Energy: -2.84550306435412
Energy: -1.8940291002537486
Energy: -2.8768863920819507
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Energy: -2.575070898903465
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Energy: -3.1615867809230744
Energy: -1.8865852033502724
Energy: -2.668476934208179
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Energy: -2.8455273932484566
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Energy: -3.0483027765625166
Energy: -2.9169840119500443
Energy: -2.9109987521824654
Energy: -2.9169953923161307
Energy: -3.505252589940962
Energy: -2.237997888926499
Energy: -2.2462213300726104
Energy: -2.2379978891910977
Energy: -3.2341428298776096
Energy: -2.614757186697289
Energy: -1.5353287102581388
Energy: -2.614757195551806
Energy: -3.188841434368618
Energy: -2.4610271651824784
Energy: -2.3920820667814016
Energy: -2.4610271657527285
Energy: -2.9836841741850666
Energy: -2.3549661518485836
Energy: -2.6633050623380976
Energy: -2.3549661511756983
Energy: -2.937950369891966
Energy: -2.7877954035510863
Energy: -3.153856916603291
Energy: -2.787795402535807

minimum gb energy = -3.7345316643685673 eV
minimum distance =  2.2062205271022 Angstroms
sigma value = 37


========================================
theta = 73.73979529168804
========================================

Energy: -0.4357143598152325
Energy: -0.47740737293344526
Energy: -2.117848733137578
Energy: -0.47740737294927654
Energy: -1.7836108903729948
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Energy: -2.4185769813291347
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Energy: -0.795549578954039
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Energy: -1.0238316623201733
Energy: -2.3567706738871026
Energy: -0.5476888630371003
Energy: -1.5005828239411505
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Energy: -0.9102181044280057
Energy: -1.1189042549170942
Energy: -1.3832424595522599
Energy: -1.1187237916012174
Energy: -0.9639189876186522
Energy: -1.0130324700429918
Energy: -0.9535512238131031
Energy: -1.0182309746791212
Energy: -1.9422131048444142
Energy: -0.48977593761127797
Energy: -0.7525021220424309
Energy: -0.48977593766242516
Energy: -2.419201452556312
Energy: -1.6149760776337965
Energy: -1.7547176974062693
Energy: -1.6149760795485224
Energy: -1.7545890354904157
Energy: -1.0672228648456845
Energy: -1.1400879456623858
Energy: -1.0672228639570855
Energy: -1.5105489557566636
Energy: -0.9771028865293481
Energy: -0.9654553405999082
Energy: -0.9744404148904119
Energy: -1.4529417561239326
Energy: -0.5295362512123581
Energy: -1.4001127773326985
Energy: -0.5295362517868782
Energy: -2.3705499827491714
Energy: -1.0423804341808465
Energy: -1.7428745530255887
Energy: -1.030495356109453
Energy: -0.9077002055262713
Energy: -1.117278348160055
Energy: -1.1453531884804051
Energy: -1.1086114140735501
Energy: -1.291404291071315
Energy: -0.5130794010023841
Energy: -0.8797769400980859
Energy: -0.5130794758607553
Energy: -1.2755028319606696
Energy: -1.443680871845492
Energy: -2.413256538022983
Energy: -1.443563631254528

minimum gb energy = -2.419201452556312 eV
minimum distance =  2.25530187504959 Angstroms
sigma value = 25


========================================
theta = 77.31961650818018
========================================

Energy: -1.8549418659745558
Energy: -1.8043835706840394
Energy: -2.2372347040281535
Energy: -1.8043835392002538
Energy: -0.8408836994804878
Energy: -2.1854008396521643
Energy: -1.7070839088372618
Energy: -2.185400813804868
Energy: -1.0415824419551338
Energy: -2.2090691953871007
Energy: -1.9250668512130489
Energy: -2.2090691989562594
Energy: -1.350605900623571
Energy: -1.8898493787284183
Energy: -1.9171373630045905
Energy: -1.8898493807909944
Energy: -1.311499218874028
Energy: -0.5301510672217984
Energy: -1.7169398302309509
Energy: -0.5301510672208475
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Energy: -2.049706371399759
Energy: -2.045236360885514
Energy: -2.049706379235802
Energy: -0.9088898386605452
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Energy: -1.9012437319391262
Energy: -1.7351680240640597
Energy: -1.9012437293005005
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Energy: -0.8470973686580379
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Energy: -1.5280563852880096
Energy: -1.174744710461161
Energy: -1.7141233223234607
Energy: -1.2566691740342688
Energy: -2.00770823370729
Energy: -2.4365799099145313
Energy: -0.8789691469383055
Energy: -2.436579899109111
Energy: -1.9104298236080144
Energy: -1.8043890504653166
Energy: -1.9577275004770394
Energy: -1.8043890845516355
Energy: -1.988825749168219
Energy: -1.9707694986074775
Energy: -1.3274364338640299
Energy: -1.871524855390092
Energy: -0.7560616752635231
Energy: -0.7863851052162916
Energy: -2.2630261337058477
Energy: -0.7863851052191444
Energy: -2.000928793408724
Energy: -2.416164560098407
Energy: -1.632821341181607
Energy: -2.416164559195409
Energy: -1.6423918150259154
Energy: -1.7832294474997143
Energy: -0.9012830194593027
Energy: -1.7843145453486675
Energy: -2.065979560917746
Energy: -1.9003467697629224
Energy: -2.111933908929913
Energy: -1.900346599434071
Energy: -0.7068392808940265
Energy: -2.058997652585155
Energy: -1.022291646820881
Energy: -2.0589944391458266
Energy: -1.6440419250534386
Energy: -2.1918012072868662
Energy: -1.5386124390516525
Energy: -2.1921483203139402
Energy: -0.8860065272278648
Energy: -1.1630724248787592
Energy: -0.9704484183012085
Energy: -1.1630724249585946
Energy: -1.9835967188398616
Energy: -1.9126303470602286
Energy: -2.578563212624189
Energy: -1.9126303464214602
Energy: -0.9319838158908775
Energy: -1.9263758210369435
Energy: -2.001080064358653
Energy: -1.926375821056913
Energy: -2.088802106554809
Energy: -1.9933305106238954
Energy: -1.1214424418891507
Energy: -1.993330538295213
Energy: -1.804072331756468
Energy: -2.0104300642393764
Energy: -2.0089237201413686
Energy: -2.010430064454201
Energy: -0.9257671165871214
Energy: -1.9123997111591504
Energy: -1.5897812923018892
Energy: -1.9123997095527634
Energy: -1.976057463670897
Energy: -1.8476262343862166
Energy: -1.7137506279563262
Energy: -1.8476262365951934

minimum gb energy = -2.578563212624189 eV
minimum distance =  2.23858567849333 Angstroms
sigma value = 41


========================================
theta = 79.61114218453038
========================================

Energy: -0.6054392035899189
Energy: -1.19406192990382
Energy: -3.373071424972544
Energy: -1.1940619299030406
Energy: -0.7554293313227995
Energy: -1.6148796805480052
Energy: -1.5633639369513792
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Energy: -1.0630443616092997
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Energy: -1.8537007779441255
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Energy: -1.487425791087056
Energy: -2.3880796565555324
Energy: -1.4874257910472959
Energy: -1.6317722187696861
Energy: -1.6900644798874804
Energy: -2.544298773964431
Energy: -1.6900644798921582
Energy: -1.571115667340411
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Energy: -2.209203332714285
Energy: -1.774643372582958
Energy: -2.9023448245492567
Energy: -1.495631777645969
Energy: -1.6085396557809228
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Energy: -1.6639631601841882
Energy: -2.0052773075580164
Energy: -2.2888577202595988
Energy: -2.0052773076561765
Energy: -2.5336983389756242
Energy: -2.9780851573538154
Energy: -1.3254889861137158
Energy: -3.1737834633917004
Energy: -1.610987462599026
Energy: -2.516350047695555
Energy: -1.4220189592549035
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Energy: -2.3291142973170706
Energy: -1.920796237801709
Energy: -0.9986450761072941
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Energy: -0.7538383798802729
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Energy: -2.0822011330051873
Energy: -1.253662540725041
Energy: -2.082201155094233
Energy: -1.786314889503646
Energy: -2.6361109875241016
Energy: -2.5773808230948254
Energy: -2.683394305290811
Energy: -1.8380584867219005
Energy: -1.5386308870224044
Energy: -2.379342374413124
Energy: -1.5386308870146084
Energy: -2.2245224302824806
Energy: -2.7418151507825232
Energy: -1.650802723686782
Energy: -2.491105398915219
Energy: -2.597115078317107
Energy: -1.4567736109666507
Energy: -2.898055926795737
Energy: -1.4567736109666507
Energy: -1.2515303814225747
Energy: -2.3826335889608656
Energy: -1.7294701271912518
Energy: -2.3826323173852626
Energy: -1.1997931710110423
Energy: -2.435719323461448
Energy: -2.880607532814633
Energy: -2.4357191487473635
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Energy: -2.154426129746805
Energy: -3.069185952258732
Energy: -2.1544261335340797
Energy: -1.8039667197288607
Energy: -1.6190576888203565
Energy: -2.254904471727858
Energy: -1.6190576888024255
Energy: -0.6810387834019508
Energy: -2.383194429452338
Energy: -1.665740144845865
Energy: -2.3831944294710485
Energy: -1.1914991021276329
Energy: -2.522446192800742
Energy: -2.301301722462063
Energy: -2.659456539001465
Energy: -1.1515219031622392
Energy: -1.922160785328334
Energy: -2.7605799582019546
Energy: -1.9221607853766698
Energy: -2.807664100288166
Energy: -2.3202179251830573
Energy: -1.88739223056895
Energy: -2.3202179251814985
Energy: -1.6569803975597288
Energy: -2.708185321719927
Energy: -1.6675955506351776
Energy: -2.7073982887886534
Energy: -1.6645707747373424
Energy: -2.4379436342285574
Energy: -1.7940761083668613
Energy: -2.437942087396672
Energy: -2.228245356619433
Energy: -1.3027368829647243
Energy: -1.6235910546040753
Energy: -1.3027368829195778
Energy: -1.667012889566968
Energy: -2.6459230377227114
Energy: -2.1923426423140997
Energy: -2.583202148116171
Energy: -2.3886989094790634
Energy: -2.39402104379349
Energy: -1.79981393330244
Energy: -2.3940210435496136

minimum gb energy = -3.373071424972544 eV
minimum distance =  2.265963763425 Angstroms
sigma value = 15


========================================
theta = 81.20258929000894
========================================

Energy: -1.19773987964163
Energy: -2.200205470160057
Energy: -3.864720469621732
Energy: -2.2002054701607174
Energy: -1.3453787475121874
Energy: -3.476631531854467
Energy: -2.048882416632053
Energy: -3.4766315318445606
Energy: -2.124899686387697
Energy: -2.2810039391204953
Energy: -2.4112051288648284
Energy: -2.2810039391185137
Energy: -1.7057742180170934
Energy: -3.4417668679257067
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Energy: -3.4417668679006104
Energy: -3.1142519319813595
Energy: -2.402616099359833
Energy: -2.359772032926459
Energy: -2.4026160993393595
Energy: -1.7538901370502715
Energy: -2.560249866210132
Energy: -2.5172519256302253
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Energy: -2.731487770296339
Energy: -2.808347624630483
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Energy: -2.4290061317113305
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Energy: -2.579449948929304
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Energy: -3.215495590444119
Energy: -3.0569312279339464
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Energy: -2.4023652909087008
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Energy: -3.7930756888543766
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Energy: -2.761028345099536
Energy: -2.9655197815390983
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Energy: -2.8711513116851384
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Energy: -2.501941637751308
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Energy: -3.3449866545328133
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Energy: -2.463821986412434
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Energy: -2.8400537239576304
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Energy: -3.706192298606864
Energy: -3.591962136129837
Energy: -3.016456953811238
Energy: -3.5919621361080423
Energy: -2.442479933954002
Energy: -3.0056514982518885
Energy: -2.2862212844653
Energy: -3.005651498252549
Energy: -3.759721748641034
Energy: -3.987770006996287
Energy: -2.567236004965457
Energy: -3.9877700123606146
Energy: -2.6729592249986927
Energy: -3.8162152499451865
Energy: -3.1806650911067145
Energy: -3.816215251075378
Energy: -3.4634753878218234
Energy: -3.4080048988010403
Energy: -1.5218216486246174
Energy: -3.4080048983277456

minimum gb energy = -3.9877700123606146 eV
minimum distance =  2.25970078416467 Angstroms
sigma value = 85


========================================
theta = 82.3718503314193
========================================

Energy: -0.9001456235421824
Energy: -1.6618802660345524
Energy: -1.4564556882459594
Energy: -1.6618802659332188
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Energy: -1.2575646468185169
Energy: -1.9917163575477528
Energy: -0.9540396673020025
Energy: -1.5572578400687944
Energy: -0.9540396667975999
Energy: -1.8628280010848604
Energy: -1.2658535487031373
Energy: -1.1414014478178203
Energy: -1.265853548706001
Energy: -1.2753960872703871
Energy: -1.2789900883828407
Energy: -1.1941064303127684
Energy: -1.2789900882946816
Energy: -1.880401467044774
Energy: -1.2771753692442354
Energy: -0.8378192489484718
Energy: -1.2771753691858359

minimum gb energy = -2.3615734065816665 eV
minimum distance =  2.27221704331981 Angstroms
sigma value = 113


========================================
theta = 90.0
========================================

Energy: 0.018832921710022918
Energy: 0.019753605711239644
Energy: -1.943095764185485
Energy: 0.019753605711679986
Energy: 0.49176560857053453
Energy: -5.747334062946182
Energy: -5.746060725489207
Energy: -5.747334062934146
Energy: 0.018832921710022918
Energy: 0.019753605712511738
Energy: -1.309575462528959
Energy: 0.019753605712071395
Energy: 0.491765608572247
Energy: -5.747334062942757
Energy: -5.746060725496106
Energy: -5.747334062924703
Energy: 0.018832921710022918
Energy: 0.019753605711679986
Energy: -1.7963035472186617
Energy: 0.019753605711239644
Energy: 0.4917656085714152
Energy: -5.747334062973727
Energy: -5.746060725484462
Energy: -5.74733406295352

minimum gb energy = -5.747334062973727 eV
minimum distance =  2.4327749402552 Angstroms
sigma value = 1