Model name: model_name=EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000
a1: a1=[-1, 1, 0]
a2: a2=[0, 0, 1]
a3: a3=[1, 1, 0]
Species: species=Fe
Lattice type: short_name=fcc
Lattice constant (meters) and cohesive energy (J): a=3.628442153334618
cohesive_energy=4.196040208587968
mass=55.845
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=180.0
Max. denominator: max_denominator=8
Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[2.6231476722501596e-21, 2.4330974799250796e-20, 8.642829699748619e-20, 1.80751159141344e-19, 2.77227827334288e-19, 3.5886513554312403e-19, 4.2395516347600793e-19, 4.75567681563684e-19, 5.16791686356504e-19, 5.49918290441088e-19, 5.766041444569919e-19, 5.98103752708638e-19, 6.15394442942766e-19, 6.292500664735979e-19, 6.40290665658492e-19, 6.49011313077354e-19, 6.55814155065318e-19, 6.61029240008988e-19, 6.64938550995948e-19, 6.677872210511999e-19, 6.6979795272687e-19, 6.711630072190379e-19, 6.719640955360379e-19, 6.722268525040139e-19, 6.719416650631619e-19, 6.710172091453439e-19, 6.69328514973108e-19, 6.6672978447276e-19, 6.630383695080239e-19, 6.580203522903359e-19, 6.51384136672308e-19, 6.42741995908512e-19, 6.315812334760679e-19, 6.172049025391859e-19, 5.9866932106044e-19, 5.747007586158e-19, 5.43605714503128e-19, 5.031539588478959e-19, 4.50440745412662e-19, 3.8167372210474793e-19, 2.9187011959241397e-19, 1.7442095926040998e-19, 2.0511225486131397e-20, -1.81675615059162e-19, -4.48450842033234e-19, -8.04486533640714e-19, -1.292338103457276e-18, -1.98882992108322e-18, -3.02577466037436e-18, -4.6274065543188e-18]
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: 0.016064321779597872
Energy: 0.016288127169458447
Energy: 0.016406879578467745
Energy: 0.01625940996521285
Energy: 0.7327575098810635
Energy: 0.016414250990707556
Energy: 0.016288127169458447
Energy: 0.10336470288296473
Energy: 0.10351164056260385
Energy: 0.1037247692450059
Energy: 0.10334993361124373
Energy: 0.10408125982389548
Energy: 0.016406879578467745
Energy: 0.10351164056232715
Energy: 0.1040660314116641
Energy: 0.016233862808916342
Energy: 0.10388147691757445
Energy: 0.10380772224599541
Energy: 0.01625940996521285
Energy: 0.1037247692453172
Energy: 0.016233862808916342
Energy: 0.016373083957151015
Energy: 0.1037677174166915
Energy: 0.016270703068644116
Energy: 0.7327575098904712
Energy: 0.10334993361155502
Energy: 0.10388147691757445
Energy: 0.1037677174172795
Energy: 0.10378992534901108
Energy: 0.10433135514847944
Energy: 0.016414250990707556
Energy: 0.10408125982389548
Energy: 0.1038077222465834
Energy: 0.016270703068644116
Energy: 0.10433135514879073
Energy: 0.016253417576016223

minimum gb energy = 0.016064321779597872 eV
minimum distance =  2.56304321198025 Angstroms
sigma value = 1


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

Energy: 1.3354841137817577
Energy: -3.8227628692898024
Energy: -0.9862643102244948
Energy: -2.1007973882370012
Energy: -2.9247596353982233
Energy: -1.6569920188244844
Energy: 1.2520028146223585
Energy: -3.6154566257973
Energy: -4.120190765152598
Energy: -4.273569918946916
Energy: -2.9467646902269844
Energy: -4.172435876488135
Energy: -3.6048477959006693
Energy: -3.142385693456664
Energy: -1.907707957933405
Energy: -4.2703510947710175
Energy: -3.9984145539869473
Energy: -0.9546620542452667
Energy: -0.8515902696107089
Energy: -3.025714167140874
Energy: -4.783469941067729
Energy: -4.810953357954867
Energy: -3.1028190056457152
Energy: -1.609055853381365
Energy: -4.232080470228462
Energy: -4.171153883735552
Energy: -4.490242427568972
Energy: -1.7266361541689454
Energy: -1.217201199419434
Energy: -4.316644063486495
Energy: -1.212211751611246
Energy: -2.3869227487661564
Energy: -0.7975596423962366
Energy: -1.2218142656693811
Energy: -4.292934544636601
Energy: -1.7949809658619706
Energy: -1.1944745494887263
Energy: -2.6684529713678087
Energy: -1.8352580338055304
Energy: -1.737276595348677
Energy: -3.8126826497444104
Energy: -1.1369880511950765
Energy: -1.1025341145179475
Energy: -4.220219532059029
Energy: -1.296108561250216
Energy: -4.348793645633433
Energy: -1.3678978502781667
Energy: -4.00293934636625
Energy: -1.8226487435412089
Energy: -1.8146552901416935
Energy: -1.3032369940684139
Energy: -0.9473216758081923
Energy: -4.8371045748758466
Energy: -1.4758880783603625
Energy: -1.977223169543426
Energy: -1.8576884548450625
Energy: -3.6298349963553744
Energy: -1.026299945582069
Energy: -1.6576708354792522
Energy: -1.676667975875196
Energy: -2.2048059052919937
Energy: -1.6113988739806833
Energy: -2.955184587736713
Energy: -3.2019459744354424
Energy: -1.5695486710610458
Energy: -2.622160162840942
Energy: -2.0560458989903325
Energy: -5.175740451278132
Energy: -2.784419884432007
Energy: -2.786705391271108
Energy: -4.250362128962699
Energy: -3.1535953132404178
Energy: -2.1164928931372273
Energy: -4.334150897169862
Energy: -3.9941468064918637
Energy: -3.0725217857083362
Energy: -4.593746360998724
Energy: -3.711120958401842
Energy: -1.8702434635894019
Energy: -4.462499698300723
Energy: -3.724212613296773
Energy: -4.142621083918473
Energy: -4.0715479902276615
Energy: -2.475501021622721
Energy: -2.0562909013296222
Energy: -4.080673647902914
Energy: -2.2434113765128276
Energy: -4.257005851957326
Energy: -4.233324975457379
Energy: -2.8133418702319886
Energy: -2.25715294970637
Energy: -3.8395342450784398
Energy: -4.329152517452612
Energy: -4.748362942484279
Energy: -3.0278574566787717
Energy: -3.2613631573713264
Energy: -1.2413923985152564
Energy: -1.0855874822082485
Energy: -0.9763045115413259
Energy: -4.331985256180158
Energy: -1.1309056624123197
Energy: -2.8923230371994912
Energy: -1.528725105052137
Energy: -1.7300300018528316
Energy: -1.465365399403791
Energy: -5.186070691610068
Energy: -1.0318298596239266
Energy: -1.0621167950327686
Energy: -1.527142719550995
Energy: -3.27862630154915
Energy: -3.478456788630083
Energy: -4.951117169768999
Energy: -1.0481522988879461
Energy: -4.363771937538233
Energy: -4.0262432920099185
Energy: -2.487934970849143
Energy: -3.9277488824137237
Energy: -2.0996994345066677
Energy: -4.25242346817773
Energy: -4.424825152674312
Energy: -0.9541168490140918
Energy: -2.7160358234023714
Energy: -4.273955436258066
Energy: -0.8046467095859932
Energy: -2.3924813093049857
Energy: -1.2116622626292677
Energy: -1.0435035457877433
Energy: -3.1873538905673438
Energy: -3.2185808317634423
Energy: -4.868194583613872
Energy: -3.2518679968295654
Energy: -1.7800419820802518
Energy: 1.2502889582438168
Energy: -3.203606570854835
Energy: -2.016588255885374
Energy: -2.649963648965587
Energy: -4.3259400128739225
Energy: -5.006920042763503

minimum gb energy = -5.186070691610068 eV
minimum distance =  2.38088653201984 Angstroms
sigma value = 33


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

Energy: 1.6869456505165465
Energy: -3.277590737614955
Energy: -2.613040539418691
Energy: -2.9697467855707473
Energy: -3.437976093994904
Energy: -3.102347492078082
Energy: -2.8856424292123926
Energy: -3.338125883119532
Energy: -2.3472240329052605
Energy: -3.570711853026208
Energy: -1.953809692014947
Energy: -3.5607412102783633
Energy: 1.3014738491232363
Energy: -3.9140053847308094
Energy: -4.225283108625608
Energy: -1.7043397957133508
Energy: -2.489915695011024
Energy: -2.722602601548641
Energy: 1.2954932908291386
Energy: -2.6965559670929697
Energy: -2.483060006079287
Energy: -2.132149349197987
Energy: -3.3520005976230554
Energy: -2.3021290908730245
Energy: -2.890964731378375
Energy: -3.2116051033849895
Energy: -3.1414589196302027
Energy: -4.309414631156765
Energy: -3.7522936019165978
Energy: -4.17826256541939
Energy: -0.10409341086231348
Energy: -3.7839761568520687
Energy: -2.2815631383917965
Energy: -2.674097126892061
Energy: -3.236616377460355
Energy: -2.434075129490789
Energy: -0.13528901995403575
Energy: -2.331224418753237
Energy: -2.45453520617263
Energy: -2.176842105620233
Energy: -4.196721505931226
Energy: -2.473282213308782
Energy: -1.5852490936081827
Energy: -1.6809479720864438
Energy: -2.246167558220406
Energy: -1.3379759328510676
Energy: -1.8828893806504476
Energy: -1.537201124842641
Energy: -2.109754418484437
Energy: -2.3116280680619266
Energy: -1.7521035843937858
Energy: -1.5802985757892245
Energy: -1.764042600981293
Energy: -1.287347141185295
Energy: -1.7539217930989248
Energy: -4.240208894318927
Energy: -2.056008087250873
Energy: -1.7438475048980038
Energy: -3.4180394763223783
Energy: -2.874118249206732
Energy: -2.3215973267966263
Energy: -3.710097055060521
Energy: -3.0926739094986524
Energy: -2.432925431831258
Energy: -0.3442187967669617
Energy: -4.080487105992886
Energy: -1.0894761022017239
Energy: -2.9770047403723257
Energy: -3.303109620650361
Energy: -2.9968699508221586
Energy: -2.8281758897353866
Energy: -3.4823753330684575
Energy: -1.395828595061588
Energy: -2.8175321768005346
Energy: -2.331768999423495
Energy: -3.3068427668114833
Energy: -1.7590453046715395
Energy: -4.387627606873015
Energy: -1.8712409812159134
Energy: -1.8560120257865598
Energy: -1.7517672729306009
Energy: -2.481913135699912
Energy: -1.630332286386271
Energy: -1.5909389418437945
Energy: -1.1547103432175392
Energy: -2.80009181390939
Energy: -3.2115151608661527
Energy: -3.6758307581964513
Energy: -3.0032663856949693
Energy: -2.7581140595749067
Energy: -0.7876305091494211
Energy: -2.9448812611243635
Energy: -2.954754014076817
Energy: -1.0625817356434895
Energy: -3.310541484526572
Energy: -2.8978579922649375
Energy: -3.1440949770184807
Energy: -3.2203711513451805
Energy: -3.4714415158548526
Energy: -2.6344808092217296
Energy: -3.0607049940072955
Energy: -3.2739270246781893
Energy: 1.0892456402490125
Energy: -1.833267287513907
Energy: -1.9136001124762492
Energy: -1.678508928134141
Energy: -1.5417599425166337
Energy: -1.8403644978111304
Energy: 1.085872018249849
Energy: -3.831940433598984
Energy: -1.2390109550992594
Energy: -2.9757051056894595
Energy: -1.1998943969438884
Energy: -1.244328532356742
Energy: -2.157313276389843
Energy: -2.111219048161885
Energy: -2.8464935391969255
Energy: -3.1365825872783035
Energy: -1.5545920008046719
Energy: -2.9293819943803276
Energy: 1.4146963014200555
Energy: -1.2435561785164018
Energy: -3.01505660770809
Energy: -0.3588761815573069
Energy: -4.9055093559744485
Energy: -3.374836772194614
Energy: -3.0528561238076684
Energy: -2.965160153890752
Energy: -2.0306603013174107
Energy: -3.272048717379881
Energy: -3.2405514042627503
Energy: -3.242969796904683
Energy: -1.4578904373365285
Energy: -3.584532942874546
Energy: -4.661751693370231
Energy: -2.6268850290690815
Energy: -2.7692171249953375
Energy: -4.498090119485516
Energy: -3.579276510978722
Energy: -2.9371588386672722
Energy: -4.004321042972714
Energy: -2.743934980808435
Energy: -3.0983113048480324
Energy: -2.9245909391708262
Energy: -2.404726715046624
Energy: -3.0896466610665514
Energy: -2.829426088908464
Energy: -2.9464750676572953
Energy: -3.0073692571130026
Energy: -5.061111445345266
Energy: -0.12529059629497766
Energy: -3.0939461937557415
Energy: -2.9377209141529104
Energy: -3.2401970982236
Energy: -3.777666312674801
Energy: -3.166030831772839
Energy: -2.275199559194376
Energy: -3.0280322214406374
Energy: -3.4193654601036307
Energy: -3.6397138766799055
Energy: -4.716599546249808
Energy: -3.1390096087774944
Energy: -4.031409565288382
Energy: -1.9236286680420123
Energy: -1.8312206969717224
Energy: -2.1000983485907434
Energy: -1.9016768746099908
Energy: -1.6292248773085491
Energy: -3.274104186969373
Energy: -2.2223623872577907
Energy: -1.8523074618792534
Energy: -3.5596750394871908
Energy: -1.935980749803248
Energy: -2.4838512727464583
Energy: -0.7217159135841251
Energy: -2.670286576624229
Energy: -1.8322255694161422
Energy: -2.0728631822496966
Energy: -2.12613637690089
Energy: -2.1796601530099977
Energy: -1.8269022075578505
Energy: -2.9625278649813116
Energy: -3.7856630280381705
Energy: -2.371476097751261
Energy: -3.611168698845846
Energy: -3.30843284281682
Energy: -2.02333836527215
Energy: -3.251477952687727
Energy: -3.1752704928022806
Energy: -1.283753165556417
Energy: -3.4390229268968424
Energy: -3.2293757770829212
Energy: -1.6249762798297105
Energy: -2.5735898992837694
Energy: -3.9602616274226508
Energy: -3.2111215104129602
Energy: -2.208117695405504
Energy: -3.9857537903174127
Energy: -2.9409288619920932
Energy: -1.4356991773845198
Energy: -0.8366533962411661
Energy: -3.431727145181583
Energy: -0.8808083267089575
Energy: -1.6726149501366852
Energy: -2.340399233666836
Energy: -2.62972252025188
Energy: -2.8094116142959984
Energy: -2.6663490875273648
Energy: -2.8402941052032338
Energy: -2.50057546710929
Energy: -0.8725974835145146
Energy: -2.4608271327891216
Energy: -2.89028887303107
Energy: -1.5233646219453592
Energy: -2.454891508819757
Energy: -3.6710282411864292
Energy: -2.1866296458980377
Energy: -2.7745044270031376
Energy: -3.277950407381994
Energy: -2.667738692473201
Energy: -2.9834164903743425
Energy: -2.585731837561407
Energy: 1.0767160918512164
Energy: -2.1392680233854313
Energy: -1.5341054274442911
Energy: -1.4039351933204027
Energy: -3.1625116830508317
Energy: -2.069073276516466
Energy: 1.0896261600214738
Energy: -2.22508450834431
Energy: -1.4312966646777647
Energy: -0.9706804922233175
Energy: -1.4895841922558288
Energy: -2.2381304088899405
Energy: -4.459287213502977
Energy: -1.98095813817127
Energy: -2.163399828974903
Energy: -3.038586386698785
Energy: -1.9654642829198545
Energy: -1.3850195435259232
Energy: -1.5412898619639852
Energy: -3.0933528079712933
Energy: -2.316415630800286
Energy: -2.635669253012441
Energy: -1.6655060106009536
Energy: -2.5866175494884303

minimum gb energy = -5.061111445345266 eV
minimum distance =  2.32440925061021 Angstroms
sigma value = 51


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

Energy: 1.4075689854362605
Energy: -1.7418093761156015
Energy: -1.55799326951116
Energy: -0.4349213510198377
Energy: -2.156448388036929
Energy: -0.5605278170840304
Energy: 1.1418979884072211
Energy: -1.4813783431591836
Energy: -1.545690934987177
Energy: -0.7365182866574295
Energy: -2.133789060364576
Energy: -1.4593855221100742
Energy: 1.2600742640173437
Energy: -1.1059508293413083
Energy: -1.2107213488686923
Energy: -1.403853197336552
Energy: -1.0364878192178917
Energy: -1.0462389982893092
Energy: 1.2679730604133221
Energy: -1.0348973301428737
Energy: -0.830275264631988
Energy: -0.8993258621208844
Energy: -0.8472499776426365
Energy: -1.118445759904754
Energy: -0.8180469749850058
Energy: -0.61876253856729
Energy: -0.618201397604973
Energy: -1.8164492019797813
Energy: -0.6403453734411061
Energy: -0.7283449170459633
Energy: 0.9691757024312416
Energy: -0.6447152356257821
Energy: -0.6460394486865015
Energy: -2.1008650543146468
Energy: -0.6445224749421932
Energy: -0.611762828684435
Energy: 0.9706745933773074
Energy: -1.2601320277558319
Energy: -1.2574663168468816
Energy: -1.944126982085777
Energy: -1.6632663312932332
Energy: -0.6190019332085684
Energy: -0.9035777179358869
Energy: -2.1679857727828775
Energy: -1.0645835687114604
Energy: -1.0712474119363278
Energy: -0.6397429665395008
Energy: -0.6019923053226911
Energy: -0.27276410333231077
Energy: -1.4728140238778205
Energy: -1.7296380437844883
Energy: -1.5815993175434213
Energy: -1.024276474516818
Energy: -1.5976802044638245
Energy: -0.361955983194132
Energy: -1.3279392179400895
Energy: -2.654574127682777
Energy: -1.6295508192931483
Energy: -1.3241905865855352
Energy: -1.268139204467703
Energy: -0.39432429015425735
Energy: -1.760728405746207
Energy: -0.9989023803103609
Energy: -2.5171310390039974
Energy: -1.3713970953693264
Energy: -1.9809595499433776
Energy: -1.1512631011599972
Energy: -1.5097335326664798
Energy: -1.834379366199768
Energy: -1.0400897953065742
Energy: -2.123317215629138
Energy: -0.8889609005792883
Energy: -0.08519134110168622
Energy: -1.5148446144755654
Energy: -0.6071759381274694
Energy: -1.103244812310044
Energy: -0.7074346976130699
Energy: -0.7039107407371424
Energy: 1.1334111208143527
Energy: -0.6219295658563943
Energy: -1.5746971683961322
Energy: -0.717346137021011
Energy: -0.7238433494340597
Energy: -1.5964726432572884
Energy: 1.1255011933025056
Energy: -1.0121691689328347
Energy: -1.2474611110302731
Energy: -0.6399568039853388
Energy: -0.5483489601475602
Energy: -0.8164394561741366
Energy: 1.1388910938774595
Energy: -0.8494900819629754
Energy: -1.0245475435528508
Energy: -2.000435208691235
Energy: -0.9472559527393206
Energy: -1.1439834010145864
Energy: -1.6867315747495895
Energy: -0.8205064808242818
Energy: -0.6680770387113548
Energy: -0.5159173843140529
Energy: -1.2459641152310692
Energy: -1.102517614299937
Energy: 1.4002630629017279
Energy: -0.8346157558440825
Energy: -1.1784335511053392
Energy: -1.9264404883158963
Energy: -0.9656285379973396
Energy: -2.173740033158396

minimum gb energy = -2.654574127682777 eV
minimum distance =  2.34594143473589 Angstroms
sigma value = 19


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

Energy: 1.3047799468438444
Energy: 0.6572430706330403
Energy: 0.6566389393058859
Energy: 0.18229396258256816
Energy: -0.055808382237803336
Energy: 0.16395544851031418
Energy: 1.2143630582215685
Energy: -0.19875621558377815
Energy: -0.056658462575228746
Energy: -0.050580674295498104
Energy: -0.19902177305925314
Energy: -0.05661059163782157
Energy: -1.2664287602938398
Energy: -0.043230395645039534
Energy: -0.04491096804100878
Energy: -0.048637244034302314
Energy: -0.053083237582166196
Energy: -0.043986906250069215
Energy: 0.983579486006716
Energy: -0.16803059468586218
Energy: -0.16737383349325682
Energy: -0.0670119535317739
Energy: -0.16810880880109652
Energy: -0.16906489058859223
Energy: 1.0760277554583304
Energy: -0.04152863818856225
Energy: -0.041918949889155226
Energy: -0.045856816162927465
Energy: -0.20743690865821426
Energy: -0.04139283562213905
Energy: 0.8848692219865542
Energy: -0.284584669935093
Energy: -0.21114159065120713
Energy: -0.18299926584273635
Energy: -0.2856890505449278
Energy: -0.21095966261163684
Energy: 0.881085759887931
Energy: -0.04083442650949402
Energy: -0.21020445455373613
Energy: -0.19034641125071688
Energy: -0.04112916300508831
Energy: -0.210380766400043
Energy: 0.8839645846003938
Energy: -0.06383008475914694
Energy: -0.2836327481688832
Energy: -0.2107237155969585
Energy: -0.23297931923757137
Energy: -0.27364500931765956
Energy: 0.31237727203983745
Energy: -0.2859820923059943
Energy: -0.2865984189183733
Energy: -0.04404626210431018
Energy: -0.2862748041174792
Energy: -0.28684696466369247
Energy: 0.6204629514967398
Energy: -0.048784217573257474
Energy: -0.04941891244275921
Energy: -0.19630242256164218
Energy: -0.05920364265817322
Energy: -0.04702869358882735
Energy: 0.6085156222967524
Energy: -0.06778803552798013
Energy: -0.07367479308564112
Energy: -0.16944287013917397
Energy: -0.0658102380706409
Energy: -0.16970565649925462
Energy: 0.8358290492381855
Energy: -0.04236433548118582
Energy: -0.04331924647606349
Energy: -0.03961476206569951
Energy: -0.04220435401709687
Energy: -0.04232228780072326
Energy: 0.6623042767616522
Energy: -0.044530069697754575
Energy: -0.03968990213925198
Energy: -0.28689343104940046
Energy: -0.20863826266735533
Energy: -0.0424572412562527
Energy: 1.0928258138857818
Energy: -0.05910745215876675
Energy: -0.18746200158039958
Energy: -0.18845471083462328
Energy: -0.04904861936387236
Energy: -0.1893587077058204
Energy: 1.2310513498288616
Energy: -0.0421642844463604
Energy: -0.04129379524022299
Energy: -0.2563932862700605
Energy: -0.04055427659172332
Energy: -0.28691269928477686
Energy: 1.2515008926322562
Energy: -0.2061887766698631
Energy: 0.664508527947009
Energy: -0.22661014221188164
Energy: -0.05751026994173005
Energy: -0.2835977103043783
Energy: 1.1177149429796465
Energy: -0.19861682537958797
Energy: -0.20912706225352945
Energy: -0.04571994922782481
Energy: -0.19904057120667198
Energy: -0.21073546957400957
Energy: 0.9870932087464678
Energy: -0.22693339051819042
Energy: -0.22656230285101037
Energy: -0.16626125380385076
Energy: -0.05584233577442261
Energy: -0.22614370490329505
Energy: 0.9872283957672975
Energy: -0.053952129710946733
Energy: -0.056459381069884185
Energy: -0.17631125508957624
Energy: -0.05467830691783412
Energy: -0.06511173632612374
Energy: 1.1015996030412738
Energy: -0.28433669866409367
Energy: -0.0039456500028282404
Energy: -0.008380796792749947
Energy: -0.2863156148856822
Energy: -0.008833013008189722
Energy: 0.8930380974987312
Energy: -0.04105003818699988
Energy: -0.04074379209795047
Energy: -0.18747176561355608
Energy: -0.04492673823284239
Energy: -0.038492032948910675
Energy: 0.8733812671059533
Energy: -0.046860528714538524
Energy: -0.04105350177604707
Energy: -0.2086006668514588
Energy: -0.04298974943410764
Energy: -0.04080463366805426
Energy: 0.6417872584143329
Energy: -0.20921226206867521
Energy: -0.20951051622629094
Energy: 0.012075160291735597
Energy: -0.20904640832351787
Energy: 0.6582101391241915
Energy: 0.6112986272350134
Energy: 0.0012301097275724815
Energy: -0.042295638128393036
Energy: -0.19875854739694418
Energy: -0.28683610474072846
Energy: -0.04375125014131715
Energy: 0.6109130526495845
Energy: -0.04430139730208595
Energy: -0.043816424074305166
Energy: 0.6740717833970252
Energy: -0.06368312452433234
Energy: -0.04337874986063589
Energy: 0.8826561661033565
Energy: -0.06698084680200947
Energy: -0.13321603710617938
Energy: -0.16694496066991824
Energy: -0.06853427634074374
Energy: -0.16966262622844863
Energy: 0.8834529881205074
Energy: -0.043409887246755915
Energy: -0.0455942886764604
Energy: -0.2105950017635102
Energy: -0.04813953486504133
Energy: -0.041203055571687144
Energy: 0.653727942356762
Energy: -0.20821687661411198
Energy: -0.20856497797977838
Energy: -0.2875051420407962
Energy: -0.18316603049571156
Energy: -0.21147355810305687
Energy: 1.075004939831754
Energy: -0.2085234935811705
Energy: -0.2097562307383278
Energy: -0.04048036083514285
Energy: -0.1903322811601546
Energy: -0.2121014559640605
Energy: 1.251973987790893
Energy: -0.20703944828086318
Energy: -0.2839114187193696
Energy: -0.23764971792089684
Energy: -0.21095876435539304
Energy: -0.2841118265104716

minimum gb energy = -1.2664287602938398 eV
minimum distance =  2.38379807728506 Angstroms
sigma value = 27


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

Energy: 1.07866291730707
Energy: -0.3533973771983403
Energy: -0.3505069222241834
Energy: -1.3919098191747008
Energy: -1.635654414610771
Energy: -0.43658916792549635
Energy: -0.385685204701789
Energy: -0.5396432105307087
Energy: -0.6981655057610936
Energy: -0.4901356999652315
Energy: -0.717274854200468
Energy: -0.692351227773636
Energy: -0.5505478795709183
Energy: -0.388384920909229
Energy: -0.47292275289195707
Energy: -0.4921801262817228
Energy: -0.42006399445342796
Energy: -0.5164494118172672
Energy: 0.988687226224863
Energy: -0.4218893548107308
Energy: -0.3946477663685163
Energy: -0.6268220242401443
Energy: -0.5335250325744247
Energy: -0.37690895369820854
Energy: -0.2992552366030913
Energy: -0.46056961788075845
Energy: -0.4567708830186213
Energy: -0.4195335092961773
Energy: -0.462421409796773
Energy: -0.3894358620963642
Energy: 0.676874386067198
Energy: -0.6108028952112011
Energy: -0.6155818792535805
Energy: -1.3693372205327832
Energy: -0.5523009657636158
Energy: -0.6012092171693512
Energy: 0.6126041119667571
Energy: -0.6855430646129144
Energy: -0.6386087482229612
Energy: -0.3501739939018851
Energy: -0.698990394287811
Energy: -0.6087837344773669
Energy: 0.7138528804039153
Energy: -0.5678383092859811
Energy: -0.7336307942675657
Energy: -0.4500794789074604
Energy: -0.5652406348871201
Energy: -0.6428003779255274
Energy: -0.5138857605092961
Energy: -0.6544207914669603
Energy: -0.5080509099559691
Energy: -0.4230289435581739
Energy: -0.7315904337745871
Energy: -0.5154892802962848
Energy: 0.8077150181980488
Energy: -0.42793882192596483
Energy: -0.46435983453301216
Energy: -0.616810381336159
Energy: -0.4454621042373028
Energy: -0.3870821230269982
Energy: -0.49593921365004895
Energy: -0.552030350981736
Energy: -0.5367309880406822
Energy: -0.4354355060574433
Energy: -0.47233164584786486
Energy: -0.47679945468402446
Energy: -0.43756184462957187
Energy: -0.585879108269719
Energy: -0.38355895553292135
Energy: -0.4709013180419562
Energy: -0.48783087267487
Energy: -0.4333917414587752

minimum gb energy = -1.635654414610771 eV
minimum distance =  2.37667390757435 Angstroms
sigma value = 9


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

Energy: 1.7515186634616173
Energy: -1.3588671983896965
Energy: -2.404466930488754
Energy: -1.3455840640402876
Energy: -1.0127279771214714
Energy: -2.3138899721805712
Energy: -3.5731227962659524
Energy: -1.8292466204947746
Energy: -1.3945185223598813
Energy: -1.5561602886388894
Energy: -2.9287884861110767
Energy: -1.61131559753769
Energy: 0.932582121810943
Energy: -3.7759966397614373
Energy: -3.8576816624279315
Energy: -2.141989390914
Energy: -3.7046383570046437
Energy: -2.6847340917319267
Energy: 0.937596565315876
Energy: -2.6720522889800162
Energy: -3.663086325098195
Energy: -2.3280446142233875
Energy: -2.6715864328453107
Energy: -2.537600849300975
Energy: -2.403284028953831
Energy: -2.8638999305340613
Energy: -2.7671184566085705
Energy: -1.823674030380492
Energy: -2.918755638935235
Energy: -1.418981124387443
Energy: -2.982281339496079
Energy: -3.218870632501233
Energy: -2.9340087791712324
Energy: -2.0872314635818614
Energy: -2.5988243928891603
Energy: -3.55210855644601
Energy: 0.5621620277209601
Energy: -2.1125374255877674
Energy: -4.010882931654341
Energy: -2.304142875766664
Energy: -3.9522257054323915
Energy: -2.6916883013393362
Energy: 0.6657464404746535
Energy: -1.7685305063461694
Energy: -2.491760933233777
Energy: -2.5384608949830305
Energy: -1.7602349812089464
Energy: -3.028428217722408
Energy: 0.8363768311413836
Energy: -2.03699290623355
Energy: -1.8663909769266296
Energy: -2.21349642161396
Energy: -3.275890910312914
Energy: -2.069203415731032
Energy: 1.0596908114734744
Energy: -2.4249971807650677
Energy: -2.271068972870082
Energy: -3.47592979854219
Energy: -2.010332325956563
Energy: -3.542296709985153
Energy: 1.0585909410475989
Energy: -3.7592868619919977
Energy: -2.296968200257272
Energy: -3.0796891653117875
Energy: -2.426366725510503
Energy: -2.814031309151941
Energy: -4.4002990950389655
Energy: -3.0698831301796745
Energy: -3.049162737077977
Energy: -3.810543007565973
Energy: -3.0499724935129957
Energy: -3.062284077146453
Energy: -4.307138754353633
Energy: -2.130921484086699
Energy: -2.1643977229395506
Energy: -1.916679878082388
Energy: -1.250399221592939
Energy: -2.1459223500625657
Energy: -4.032185077309758
Energy: -2.590234946621751
Energy: -3.499592059590437
Energy: -2.4798505628082848
Energy: -2.4643302058647176
Energy: -3.596443801755762
Energy: 0.5689441290599696
Energy: -1.6522325247412646
Energy: -1.6741776577474552
Energy: -1.8375717512629912
Energy: -1.6549362027849182
Energy: -1.3328364972892977
Energy: 0.5497461276826372
Energy: -3.897427497362173
Energy: -2.5940507258499155
Energy: -2.3037456759124346
Energy: -3.243683237823539
Energy: -2.2536208352444222
Energy: 0.48881105667619545
Energy: -1.5299914238392112
Energy: -1.5823759159935131
Energy: -1.5717812987490891
Energy: -1.5878338509062897
Energy: -1.6643902869847313
Energy: -3.105115191024359
Energy: -2.5004373015997157
Energy: -2.3343912069391934
Energy: -1.7374602059484416
Energy: -2.7446492861140768
Energy: -3.147519739070699
Energy: 0.6425734237763143
Energy: -1.8766521575434016
Energy: -2.095443373614276
Energy: -2.2144916763296707
Energy: -2.454596289358009
Energy: -1.3737358463072462
Energy: 0.6820653045140913
Energy: -1.9868000758482627
Energy: -3.863641831461129
Energy: -1.964284495274583
Energy: -1.7984005579432436
Energy: -1.522595088736547
Energy: -4.016691332457925
Energy: -1.6782992073218448
Energy: -1.5859767504474345
Energy: -2.345639386420807
Energy: -2.1650920948063956
Energy: -1.9034491989017648
Energy: -3.3325155208941144
Energy: -1.6523527118000823
Energy: -1.5565702590625283
Energy: -3.534352829920633
Energy: -1.5800601513528059
Energy: -4.119365341350929
Energy: 1.0538414468547912
Energy: -1.533619062060704
Energy: -1.288990362403748
Energy: -3.103193031712151
Energy: -1.6084812114453353
Energy: -1.7031434098892213
Energy: 0.7574921017171349
Energy: -2.025731937226317
Energy: -2.088192288892049
Energy: -2.3682436430306293
Energy: -3.3670171587107545
Energy: -2.3618298759492307
Energy: -1.5041771370349704
Energy: -1.3050215175906479
Energy: -1.4353101790648706
Energy: -1.1466422087055645
Energy: -1.4649986843099279
Energy: -1.8786976886837143
Energy: 0.7546228089870645
Energy: -1.889507648539372
Energy: -2.114959230116329
Energy: -2.342056599520097
Energy: -2.311758960173566
Energy: -1.7570397597488299
Energy: -1.0973815135408522
Energy: -2.0458576076863944
Energy: -2.1962028370777653
Energy: -1.0838227158295841
Energy: -1.6994237892573236
Energy: -1.6785921861757775
Energy: 0.5570798453689141
Energy: -3.381650421129591
Energy: -3.848678105189346
Energy: -2.271444096761447
Energy: -2.447141560035591
Energy: -4.008023454550506
Energy: 0.5557778552634323
Energy: -2.1724512210704834
Energy: -2.293415165486731
Energy: -2.560294987868985
Energy: -1.951587664508579
Energy: -3.344692043853811
Energy: -1.4806955329071294
Energy: -1.9761960891849712
Energy: -2.4766065677341365
Energy: -2.3028480933310833
Energy: -2.366085567324993
Energy: -3.785556591719577
Energy: 1.0541252054408043
Energy: -3.113553942860023
Energy: -2.1482822855485972
Energy: -2.5712925440586645
Energy: -2.193898126448235
Energy: -2.1515463040128426
Energy: 1.0593459220013615
Energy: -2.7892813656739253
Energy: -1.936998281349864
Energy: -3.7603820883921073
Energy: -2.669473293060577
Energy: -2.809770500247832
Energy: 0.7686460877539238
Energy: -2.7442510033724563
Energy: -2.524410169919497
Energy: -4.01859307571835
Energy: -2.3251134277073633
Energy: -2.9755946939638354
Energy: -2.8840744685615842
Energy: -3.089074249781228
Energy: -1.8441798213395968
Energy: -1.992273799674997
Energy: -1.684031733572508
Energy: -2.6734292858713755
Energy: 1.0544726681105276
Energy: -2.2713612500717626
Energy: -1.498219214155663
Energy: -3.0028688980575295
Energy: -1.8861506621708566
Energy: -1.4960717801249706
Energy: 0.8545893066893481
Energy: -3.340454227961947
Energy: -2.1170039544814574
Energy: -2.9127717862858216
Energy: -1.4750572565702138
Energy: -1.9665803578836973
Energy: 0.583375574870613
Energy: -2.6987465813742957
Energy: -3.320772972048048
Energy: -2.495537211746179
Energy: -2.106058772701983
Energy: -2.2042111321208573
Energy: 0.533419609802947
Energy: -2.295495475080198
Energy: -2.0864571876233295
Energy: -1.367501587287336
Energy: -2.1718702506890057
Energy: -2.110897406017445
Energy: -2.381683107160445
Energy: -2.088284478461512
Energy: -2.9258853841883803
Energy: -2.159310478178774
Energy: -2.254742838516814
Energy: -1.6579168076582842
Energy: -3.479269300830408
Energy: -1.7494632440694469
Energy: -1.5492634437966057
Energy: -1.4736380316207545
Energy: -1.7145190024751908
Energy: -1.5180971214136252
Energy: 0.6807760318079249
Energy: -2.3499950488637844
Energy: -2.1014752997274586
Energy: -2.102728373359625
Energy: -1.511443799863335
Energy: -2.177927807929811
Energy: 0.7786146272896532
Energy: -1.8505141899948068
Energy: -3.137392601540798
Energy: -1.7243137167314777
Energy: -1.737996410384809
Energy: -3.854381522802103
Energy: 1.0221932551301904
Energy: -1.6930960151482473
Energy: -1.6607356981279764
Energy: -3.1954784821837063
Energy: -1.4269701442154321
Energy: -1.6609199433556008

minimum gb energy = -4.4002990950389655 eV
minimum distance =  2.33767700435112 Angstroms
sigma value = 57


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

Energy: 0.955077960360055
Energy: -1.0405138858010248
Energy: -2.0991995624543947
Energy: -1.8110901538216149
Energy: -1.1471128132263069
Energy: -0.9930752161176616
Energy: -1.0314209589356247
Energy: -1.194332106442478
Energy: -1.35379656940449
Energy: -1.462996884767477
Energy: -1.2853660673457281
Energy: -1.1963667902164672
Energy: -1.4417498640429538
Energy: -0.7173083090352828
Energy: -1.2978079910799067
Energy: -1.2197230901076028
Energy: -1.3843060712114448
Energy: -1.2121884893266677
Energy: -1.5902639732335357
Energy: -1.185997584001774
Energy: -0.9120809639522238
Energy: -1.1296246265403689
Energy: -1.0026222357658425
Energy: -1.212690414332495
Energy: -1.3108937817018442
Energy: -1.271662315442541
Energy: -1.3917876360079988
Energy: -1.2785638303896916
Energy: -1.3358743244968527
Energy: -1.243717883274504
Energy: -0.9342936189712462
Energy: -1.650444960527778
Energy: -1.4205335497164933
Energy: -1.3826210544815967
Energy: -1.3991320416649908
Energy: -1.3623528400825937
Energy: -1.1323640333015819
Energy: -1.3737847687947802
Energy: -1.6148294070757636
Energy: -0.9693219128636108
Energy: -1.4813034147305106
Energy: -0.8630754837459322
Energy: -1.4789673390936418
Energy: -1.5622071890166478
Energy: -1.202145039903926
Energy: -1.5002108244933823
Energy: -0.9721548679222655
Energy: -1.451254877282973
Energy: -1.010009321889071
Energy: -1.5046249603741835
Energy: -1.0514977125516103
Energy: -0.6921915136113153
Energy: -0.8611756534516711
Energy: -1.4830558042790527
Energy: -1.2716498921119568
Energy: -0.9014927038356796
Energy: -1.6560824789407524
Energy: -1.7232194957459186
Energy: -1.0870767032251236
Energy: -1.169557874985574
Energy: -1.4490688023656368
Energy: -1.127453835498126
Energy: -0.9635516527964167
Energy: -1.8776700242273672
Energy: -1.0257316256926292
Energy: -1.0658757727372705
Energy: -1.614792429144743
Energy: -0.9974889960128511
Energy: -0.9091410914902911
Energy: -1.250863246541293
Energy: -0.8003651981800863
Energy: -2.0627075124679526
Energy: -1.3381363909997512
Energy: -1.5137797224621554
Energy: -1.1217118600555047
Energy: -1.0523930101406607
Energy: -1.341711658592745
Energy: -1.525439339822926
Energy: -0.825713544355695
Energy: -1.3345849350613666
Energy: -1.069669790365784
Energy: -1.2749403155464831
Energy: -2.1043895073256955
Energy: -1.305482751031455
Energy: -0.9522036488975245
Energy: -1.4829281785838675
Energy: -1.3464175187121472
Energy: -1.844699825311903
Energy: -1.6990923368771162
Energy: -1.5810907464115234
Energy: -1.488126679311648
Energy: -1.3409206422940454
Energy: -0.981043114210402
Energy: -1.194279850943647
Energy: -1.2889401818955202
Energy: -0.8016322206691946
Energy: -1.024829902969176
Energy: -0.6656556994744659
Energy: -1.1321009470096668
Energy: -1.296574919878434
Energy: -0.8141723777695754
Energy: -1.1079831772410702
Energy: -1.3261190825801508
Energy: -1.0580962388684652
Energy: -1.4041892352072793
Energy: -1.3153968964287084
Energy: -1.153737442982142
Energy: -0.6840914479379119
Energy: -1.0464823173986355
Energy: -1.3797860705349727
Energy: -1.218496007417257
Energy: -1.763891768505475
Energy: -1.5556802319508536
Energy: -1.4449774689445214

minimum gb energy = -2.1043895073256955 eV
minimum distance =  2.35496277540796 Angstroms
sigma value = 11


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

Energy: -2.0339228497872717
Energy: -3.296076515733519
Energy: -1.5600595136726123
Energy: -1.6820117422488685
Energy: -2.766230217305649
Energy: -1.8443268941123854
Energy: -2.1595479498029113
Energy: -1.8755058558772504
Energy: -1.9568841574687943
Energy: -2.6342491081893873
Energy: -2.3077281270148386
Energy: -2.2413438590585595
Energy: -1.946192805906918
Energy: -2.023095046111087
Energy: -1.8979163269168087
Energy: -1.7042624628163365
Energy: -1.9993398666996764
Energy: -1.9725650661446767
Energy: -1.9004514701910844
Energy: -1.8614078102256075
Energy: -1.7384946065907445
Energy: -1.9254012696119696
Energy: -2.208534732227214
Energy: -2.026189597423614
Energy: -2.229350891898416
Energy: -2.105245666635439
Energy: -2.3781454619965534
Energy: -2.868772325406556
Energy: -2.2848590640530273
Energy: -2.9359525260577097
Energy: -1.7273739198188942
Energy: -3.051817613524288
Energy: -2.619672438591679
Energy: -3.7610361945882
Energy: -2.76107591843953
Energy: -1.8791382829524907
Energy: -2.514343748956767
Energy: -2.3644755244286837
Energy: -2.3238134399301025
Energy: -2.3775111888075053
Energy: -2.511675979266295
Energy: -1.8294728511709557
Energy: -2.035794602708816
Energy: -2.1750689242843544
Energy: -2.1453990612318337
Energy: -2.2271725100202358
Energy: -2.1680543252644173
Energy: -2.1658937729849588
Energy: -2.1189667368885035
Energy: -1.9640355100230644
Energy: -1.937549322104811
Energy: -3.0433820104117184
Energy: -1.9002485525382824
Energy: -1.6975300618395226
Energy: -2.0993720350476566
Energy: -3.0305281761956566
Energy: -2.8894282549878563
Energy: -2.953871283748919
Energy: -2.6989438525194434
Energy: -2.1058628294661776
Energy: -2.101720799763419
Energy: -2.698187089459763
Energy: -2.8293860255434717
Energy: -2.1674630262836567
Energy: -2.8788068700835168
Energy: -2.645118452037419
Energy: -1.8450666518511856
Energy: -2.4081384382577355
Energy: -2.433597715683558
Energy: -2.352178004092854
Energy: -2.698059347423739
Energy: -2.773769365438408
Energy: -2.3993759117019575
Energy: -2.244591560392526
Energy: -2.7098159251770984
Energy: -2.3415570955312752
Energy: -2.2885861191705414
Energy: -2.8402049507857847
Energy: -2.3481192739337464
Energy: -1.902968796963842
Energy: -2.5959207615878204
Energy: -2.757331037567611
Energy: -2.9095884296587364
Energy: -2.512012021885203
Energy: 0.6781414219445632
Energy: -2.2683572557348985
Energy: -2.411377493018644
Energy: -2.463263872152304
Energy: -2.3921895901187376
Energy: -2.8933259566482015
Energy: -2.3820949264738354
Energy: -1.7291689134128005
Energy: -2.0311663791746173
Energy: -3.576251559361397
Energy: -2.3333242129155884
Energy: -2.967701994799848
Energy: -2.30738623713309
Energy: -2.943404801225076
Energy: -2.2291711522139344
Energy: -1.6885513995515489
Energy: -1.374967677098533
Energy: -2.263291891820189
Energy: -2.257847311256428
Energy: -2.3379375141315277
Energy: -1.5922075228442545
Energy: -2.729372847919575
Energy: -3.376923972716577
Energy: -2.371627388529598
Energy: -2.2453902314029173
Energy: -1.9836985605913586
Energy: -1.8104390362358875
Energy: -2.479157464240315
Energy: -1.9354126661519808
Energy: -2.5529713553948548
Energy: -2.0414905663025227
Energy: -2.547537745834656
Energy: -2.3251370784363736
Energy: -2.2363981928945234
Energy: -2.6918581560889523
Energy: -2.0703945146221745
Energy: -1.8749530339500775
Energy: -2.6553432755380655
Energy: -2.762049731554234
Energy: -2.524174949190725
Energy: -1.7655113322990967
Energy: -3.1098924478351155
Energy: 0.7154692930010427
Energy: -2.4487595664823956
Energy: -2.8577834628642154
Energy: -2.953634339184589
Energy: -2.4708888653539245
Energy: -3.637603130059017
Energy: -2.092270111717686
Energy: -2.455941257502047
Energy: -2.290778173682599
Energy: -2.190164705171509
Energy: -2.2520948682252255
Energy: -2.093017029082808
Energy: -1.6765946258636923
Energy: -2.1732281917079206
Energy: -2.1815113142522904
Energy: -2.014098878589624
Energy: -2.1889920210914013
Energy: -2.2668048524645967
Energy: -1.7828430310084236
Energy: -2.2103575430190276
Energy: -2.2653984762867148
Energy: -1.87056834654013
Energy: -2.1905559053259025
Energy: -2.1365468220348904
Energy: -3.750377813418278
Energy: -2.206250459779337
Energy: -3.176496402816348
Energy: -2.0300242130234523
Energy: -2.8780664203412396
Energy: -2.568248449686891

minimum gb energy = -3.7610361945882 eV
minimum distance =  2.37830374040212 Angstroms
sigma value = 41


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

Energy: 1.1148395123224697
Energy: -1.02903421977883
Energy: -0.781580099690829
Energy: -1.5917531221057653
Energy: -1.459072273042583
Energy: -0.9378483620917069
Energy: -0.3896572394667459
Energy: -0.7722912953531514
Energy: -1.302203863489646
Energy: -2.04336240052817
Energy: -1.391227202287454
Energy: -1.3314394966837273
Energy: -2.0114515026776285
Energy: -0.7432280792400419
Energy: -2.251305456709055
Energy: -1.005673626610826
Energy: -0.8242808253996541
Energy: -2.2000718482950834
Energy: -2.014587701191827
Energy: -1.2980008879671499
Energy: -0.7332631509301257
Energy: -2.1856870015265164
Energy: -1.3742664448488302
Energy: -0.8225576265169912
Energy: -1.5415011902064504
Energy: -2.195927126015583
Energy: -2.108412598452595
Energy: -1.5625103005841656
Energy: -1.6861109198997033
Energy: -1.6795111737915267
Energy: -1.778934688593192
Energy: -1.6201999164543641
Energy: -1.7074855080456446
Energy: -1.8022477244762265
Energy: -1.0445687836543303
Energy: -1.910725781516517
Energy: -2.0457876194330913
Energy: -1.3271015708812104
Energy: -1.7997460622682941
Energy: -0.876212259457045
Energy: -2.0888472399681954
Energy: -0.7238618923457469
Energy: -3.233783538000432
Energy: -1.1995380406150855
Energy: -0.6642921168883904
Energy: -0.8237391876163138
Energy: -1.1478833593281486
Energy: -0.794510992080533
Energy: -1.1802981951731928
Energy: -1.3586789274242212
Energy: -1.0580347612465595
Energy: -1.4925522007237426
Energy: -1.91187613146469
Energy: -1.2852368945282866
Energy: -1.5094438383324538
Energy: -1.8008315613384136
Energy: -1.4692970198754634
Energy: -0.9494850782299729
Energy: -1.5675944172959444
Energy: -1.4950503207646364
Energy: -2.023765862834513
Energy: -1.8422563138061783
Energy: -1.512461913149546
Energy: -2.9386447663078714
Energy: -1.9113101415805909
Energy: -1.3541362430098536
Energy: -0.9861073308504952
Energy: -2.00619072654431
Energy: -2.0969122035594254
Energy: -1.2130918831373725
Energy: -1.1598166202612983
Energy: -1.455640953744915
Energy: -0.8304524570034441
Energy: -1.9167596044797972
Energy: -1.874764792026689
Energy: -1.0016755119583394
Energy: -2.2396211497025704
Energy: -1.9238992176526397
Energy: 0.4176227471609704
Energy: -1.2618251848510063
Energy: -0.7024856077872073
Energy: -1.2844518680571426
Energy: -2.7985623561878596
Energy: -1.1689183601832411
Energy: 0.5151163492364667
Energy: -1.4727066761073342
Energy: -1.3887004682696513
Energy: -1.4394214842538626
Energy: -1.3665860136657917
Energy: -1.2991553949110277
Energy: -2.2148029312602486
Energy: -0.7305007664096332
Energy: -0.9883630415974192
Energy: -0.7378310449645691
Energy: -1.48557427102791
Energy: -1.3100971898464289
Energy: -3.011197865737643
Energy: -1.9389075478861268
Energy: -2.000414854758423
Energy: -1.0511855852243304
Energy: -1.886225604960506
Energy: -0.9826948684805201
Energy: -3.060614506290267
Energy: -0.6646685405441948
Energy: -1.190553232014707
Energy: -1.7908520118498432
Energy: -1.3897256243625289
Energy: -1.4452781127318846
Energy: -1.9670953994302536
Energy: -0.8160473843802204
Energy: -0.743381896847937
Energy: -1.3011780404829947
Energy: -0.8369267921206526
Energy: -2.239840282857025
Energy: -2.0482145129212443
Energy: -0.72185287347933
Energy: -1.3745248937745311
Energy: -0.7811332526495861
Energy: -0.9087009327773753
Energy: -1.0926395461941534
Energy: -1.507138951851926
Energy: -1.1263434255074933
Energy: -1.1956277590598636
Energy: -1.8671809137476587
Energy: -1.2528028021840725
Energy: -2.001133069381231
Energy: -1.6270136567641746
Energy: -2.17739096911364
Energy: -1.1599229394201032
Energy: -1.6417593232864303
Energy: -1.6771910575582771
Energy: -1.0424796798216776
Energy: -1.1048163377962326
Energy: -1.4350595638784835
Energy: -1.8011572816986596
Energy: -1.3105272575278857
Energy: -1.5563870197381668
Energy: -1.9136322870233589
Energy: -1.8338997994243054
Energy: -0.7531417713424197
Energy: -1.0579928575028954
Energy: -0.8224210889209191
Energy: -1.5949935395232946
Energy: -0.823555410901121
Energy: -1.9913233552636158
Energy: -1.0861454023875714
Energy: -1.4501420441769957
Energy: -1.8194130093404244
Energy: -0.7255184436834159
Energy: -1.429077550089948
Energy: -1.1654725017489855
Energy: -1.1898548882517395
Energy: -1.6881740905737561
Energy: -1.0662667992417851
Energy: -1.5686552207954791
Energy: -1.542138233147132
Energy: -2.9702090481364594
Energy: -1.6976864984209512
Energy: -1.2803819789673572
Energy: -2.0954106245541513
Energy: -1.4276720191664953
Energy: -1.3045275634605586
Energy: -0.7455872417799339
Energy: -0.672298461912143
Energy: -1.1806289627622368
Energy: -0.8145329665306077
Energy: -0.9911656520812266
Energy: -1.2055060731980316
Energy: -1.3263958001320786
Energy: -1.3987052645834046
Energy: -1.4150134324621424
Energy: -1.7746200582469476
Energy: -2.5328693958397137
Energy: -2.187174319269033
Energy: -1.1582298289408077
Energy: -1.2072705514735076
Energy: -1.4285792189141304
Energy: -1.4926927548958877
Energy: -1.328283354377301
Energy: -1.018741213310721
Energy: -1.3072605044771273
Energy: -1.1329601398398883
Energy: -1.6101398343280626
Energy: -2.0768272646204196
Energy: -1.618328550894337
Energy: -1.9127592959116257
Energy: -0.919581428247899
Energy: -1.8541878703497097
Energy: -0.5677433590848662
Energy: -2.2510961492347503
Energy: -1.0458565741361843
Energy: -1.153303308287132
Energy: -1.4318036379236019
Energy: -1.6483130548189704
Energy: -1.863405446822227
Energy: -2.8042696003789374
Energy: -1.8106358868259573
Energy: -1.742710141337237

minimum gb energy = -3.233783538000432 eV
minimum distance =  2.38442904704445 Angstroms
sigma value = 33


========================================
theta = 62.439396894736774
========================================

Energy: 0.6097161390813319
Energy: -0.6669317672040258
Energy: -0.6490900262967932
Energy: -2.9288689895175404
Energy: -1.4567705818887011
Energy: -0.6640079986773966
Energy: -3.3598788791971685
Energy: -1.080517706607992
Energy: -1.5109763532313567
Energy: -3.818042962593337
Energy: -1.758754588192177
Energy: -1.5553362154194355
Energy: -3.3247731712254796
Energy: -0.9372953041958619
Energy: -0.934372023788775
Energy: -1.1146164235341918
Energy: -0.9149644726111216
Energy: -0.9074593899708098
Energy: -3.527834427988715
Energy: -0.9089906155118789
Energy: -0.9031415509474267
Energy: -1.4763125702670352
Energy: -0.9065453456547049
Energy: -0.9306968902012127
Energy: -2.528488965960772
Energy: -1.2497820630622651
Energy: -1.7249436511848504
Energy: -2.0256608153166114
Energy: -1.4696372332242633
Energy: -4.347341790056661
Energy: -2.6278384019374834
Energy: -0.7798216536965397
Energy: -0.8132025382308214
Energy: -2.621123360248696
Energy: -0.9330975112016944
Energy: -0.8153995578789451
Energy: -3.1011762445672892
Energy: -2.6890609007982254
Energy: -1.077110369797527
Energy: -3.4013734675399077
Energy: -0.936170599473148
Energy: -1.5226287387832529
Energy: -4.385521965399725
Energy: -0.7662396689553468
Energy: -1.0688962627352547
Energy: -1.0682613778004733
Energy: -0.681231122285208
Energy: -1.0569609762440295
Energy: -2.2685779729407023
Energy: -1.1653822345591232
Energy: -5.3953147914095165
Energy: -2.9669954947905093
Energy: -1.1672340135668353
Energy: -1.5683778947955
Energy: -3.0730637847461426
Energy: -1.6387122154002352
Energy: -1.1744281583051033
Energy: -1.0007299971156178
Energy: -1.4756528104384017
Energy: -0.9473683725664023
Energy: -2.8839686495397427
Energy: -1.8222574558720988
Energy: -1.748105391475982
Energy: -3.2909871456095035
Energy: -1.8235364947193287
Energy: -3.058192635371022
Energy: -3.2730806148216094
Energy: -4.7429337105624665
Energy: -3.5333845196513236
Energy: -2.650285391075505
Energy: -3.268243001984964
Energy: -2.478809906444444
Energy: -2.8740551954218363
Energy: -4.609830286751044
Energy: -3.4601798037450644
Energy: -2.1784006268769507
Energy: -3.6885674863146414
Energy: -5.639473562863455
Energy: -1.5135768569819028
Energy: -1.8362338652168948
Energy: -1.0645480972473305
Energy: -0.9181385771472278
Energy: -5.28688547879718
Energy: -1.110493137967923
Energy: -1.6204795500312081
Energy: -0.9077613491797506
Energy: -0.9116873930655269
Energy: -0.935323957509536
Energy: -0.8953053223909208
Energy: -0.9158977802102557
Energy: -4.231315624300411
Energy: -5.208241581757887
Energy: -4.352062783597475
Energy: -3.440987229123651
Energy: -5.290923825851806
Energy: -1.140137746780489
Energy: -3.427192940598468
Energy: -2.561513110965065
Energy: -0.8996986582987541
Energy: -0.7268463505645614
Energy: -2.633141496162439
Energy: -0.8017645681876259
Energy: -2.165507119798724
Energy: -1.7875845379058066
Energy: -2.074285203293467
Energy: -3.03313127752982
Energy: -1.673756844113478
Energy: -2.13370329496414
Energy: -1.8467184744500915
Energy: -1.0785650879538609
Energy: -1.0770609662101673
Energy: -1.6230791291096442
Energy: -1.3517642528980645
Energy: -0.7508420002984026
Energy: -1.015760974426208
Energy: -1.0707187522599553
Energy: -1.0752807435372005
Energy: -0.9666367254985802
Energy: -1.3397357809529022
Energy: -2.2215300557224094
Energy: -3.30715762133835
Energy: -3.5984196259411285
Energy: -4.579958999145464
Energy: -1.6497898130583961
Energy: -3.3934527026906496
Energy: -2.2490129973008552
Energy: -0.8604533455674537
Energy: -1.2914080880232448
Energy: -1.3141557254935854
Energy: -1.3704829007601538
Energy: -1.5202231379129454
Energy: -1.40870155712855
Energy: -1.6071244289711806
Energy: -1.266550704777481
Energy: -1.6246947231460265
Energy: -1.3672046864582985
Energy: -2.1852861008978546
Energy: -2.5772195316441096
Energy: 0.5878996718363007
Energy: -1.6268812257060425
Energy: -1.1882000784894386
Energy: -2.04478293680026
Energy: -1.1342961776938583
Energy: -3.3529540174874586
Energy: -2.2773884112643263
Energy: -2.89683537633877
Energy: -2.482940844945467
Energy: -3.3512685681435253
Energy: -2.0053920057606045
Energy: -2.5399633678781544
Energy: -1.6096429937466157
Energy: -0.9411588829776636
Energy: -0.9388752232837043
Energy: -1.0533056800153333
Energy: -0.9315067095198899
Energy: -0.8498202486139308
Energy: -3.287533109452004
Energy: -0.9378860282442129
Energy: -0.9135826687032687
Energy: -1.0586180775131633
Energy: -0.9232733619984635
Energy: -0.9115040850992698
Energy: -2.60287868214071
Energy: -4.463188696024001
Energy: -1.6018896915463148
Energy: -2.0400851339511124
Energy: -4.854679996498644
Energy: -1.3637418142023061
Energy: -2.8743397380593456
Energy: -0.8227434533462704
Energy: -0.808233312532188
Energy: -2.7599729646563067
Energy: -0.9115938628135213
Energy: -0.8121538628887368
Energy: -2.7345009710030443
Energy: -1.5070681409416988
Energy: -1.8745759759093963
Energy: -2.3569920191308693
Energy: -0.8900592542707814
Energy: -3.8111718171416014
Energy: -3.870480155593209
Energy: -1.0933958486713886
Energy: -1.0595616071011433
Energy: -1.0421964926476743
Energy: -1.0907906033363821
Energy: -1.0659448351748273
Energy: -2.1687713227971206
Energy: -1.1649336479766077
Energy: -1.1214785735366424
Energy: -2.6461859254050117
Energy: -1.1708719652057082
Energy: -2.5687737273661213
Energy: -3.0935386043637525
Energy: -1.32316304333274
Energy: -1.645319343730884
Energy: -1.2409796023261168
Energy: -1.571305021573948
Energy: -1.7328377487873394
Energy: -3.750595454364888
Energy: -2.0177830308343636
Energy: -1.8896691706246684
Energy: -1.4819461156972336
Energy: -3.610460522732749
Energy: -1.752144730142936
Energy: -3.540132696407043
Energy: -4.456420545689578
Energy: -3.759946603744652
Energy: -3.596592650834642
Energy: -3.673039840064759
Energy: -1.1431914996499235
Energy: -2.0973104940571603
Energy: -4.422376245199021
Energy: -1.501402478616703
Energy: -3.7572524188722998
Energy: -1.8445620438672592
Energy: -1.1170712716486462
Energy: -1.4715341506250217
Energy: -2.4189801519488388
Energy: -5.159841405102687
Energy: -0.9828647223711465
Energy: -4.575853610951037
Energy: -1.150958660381436
Energy: -1.4217146066968267
Energy: -0.9208966180503632
Energy: -0.8878159341245488
Energy: -1.0921024592020594
Energy: -0.9201556111252993
Energy: -0.8890915052606596
Energy: -2.589022899316439
Energy: -3.9162957659539512
Energy: -1.0640289991269822
Energy: -1.5368569713891926
Energy: -5.146165709003311
Energy: -0.9058554142053804
Energy: -3.0400417621600515
Energy: -3.034201311524788
Energy: -2.4246811922698854
Energy: -1.140456611789779
Energy: -3.0979886815361093
Energy: -0.8336516026280059
Energy: -3.1675285729360465
Energy: -2.0102713117003064
Energy: -2.1046572470513585
Energy: -5.304895573774085
Energy: -1.80071240978072
Energy: -1.896210066772476
Energy: -2.4316272302739135
Energy: -1.0826720518756938
Energy: -1.0560422842085087
Energy: -0.8181842248940585
Energy: -1.3759010754965773
Energy: -0.9522718213132667
Energy: -2.012967546328904
Energy: -1.0653262206412848
Energy: -1.076852127959817
Energy: -1.4440355416055082
Energy: -1.354025983818761
Energy: -1.0803627431045304
Energy: -3.112402017446087
Energy: -3.0911960530242415
Energy: -1.6188131967006196
Energy: -5.168310267953725
Energy: -2.5324619971146083
Energy: -2.909770259393686
Energy: -0.6365807458894396
Energy: -1.436885218001252
Energy: -1.4273547752633533
Energy: -1.597772142107138
Energy: -1.4223997193933322
Energy: -1.360898648716358
Energy: -1.608826924721629
Energy: -3.4176153200731485
Energy: -2.78840382541189
Energy: -5.452171079844399
Energy: -1.057447931972585
Energy: -1.5489054409876988
Energy: -5.203675993912493
Energy: -3.4523293832523865
Energy: -1.4955940837896626
Energy: -4.089811504418985
Energy: -3.1697505039286007
Energy: -4.457796533144647

minimum gb energy = -5.639473562863455 eV
minimum distance =  2.32880992218749 Angstroms
sigma value = 67


========================================
theta = 70.52877936550931
========================================

Energy: -0.8725844420482639
Energy: -0.8107373290242311
Energy: -0.8123398948816535
Energy: -0.8083217210760465
Energy: -0.5593463158213583
Energy: -0.8138910907975786
Energy: 0.30152545061856845
Energy: -0.478522382361758
Energy: -0.47464124848275857
Energy: -0.670083205832072
Energy: -0.48027786937988187
Energy: -0.7297619064512726
Energy: -0.22805917496722988
Energy: -0.8089125552923101
Energy: -0.4968764902753102
Energy: -0.8254235606834905
Energy: -0.8080671218715322
Energy: -0.4863473812417002
Energy: -0.1743021106071034
Energy: -0.5082876958621007
Energy: -0.5602621521541711
Energy: -0.5736220430954511
Energy: -0.5180836598318611
Energy: -0.6331294846682428
Energy: -0.2038011213270371
Energy: -0.6721215151535548
Energy: -0.6716906453020267
Energy: -0.6998899797192396
Energy: -0.5881107220715253
Energy: -0.7147329947532657
Energy: -0.7039601250355401
Energy: -2.4017576089796298
Energy: -0.6600240929894348
Energy: -0.648519186991106
Energy: -1.8360212527668398
Energy: -0.6621560322963339
Energy: 0.2799890992303578
Energy: -0.47357692037406157
Energy: -0.47765267496023517
Energy: -1.753213000742624
Energy: -0.4767782128117683
Energy: -0.7286933522894741

minimum gb energy = -2.4017576089796298 eV
minimum distance =  2.39477090347893 Angstroms
sigma value = 3


========================================
theta = 77.88488253796277
========================================

Energy: -3.9997768706249452
Energy: -2.583036747828572
Energy: -2.393103045624891
Energy: -3.540604789801794
Energy: -2.3540754885565516
Energy: -2.495389532595716
Energy: -4.590109270001277
Energy: -3.4880191524163133
Energy: -2.681215485125429
Energy: -3.4657756180446753
Energy: -4.089206091384887
Energy: -2.6185625098942578
Energy: -2.7391425049360953
Energy: -4.264462874625662
Energy: -5.001954924452231
Energy: -4.2927825255767535
Energy: -3.08363003804468
Energy: -2.491782506841906
Energy: -2.6824142458083773
Energy: -3.720357757527224
Energy: -3.5335736413146344
Energy: -2.4185573550852357
Energy: -5.094420455497071
Energy: -4.389671048184833
Energy: -3.60884499751752
Energy: -4.042097219353179
Energy: -5.246102036595754
Energy: -4.209824558569831
Energy: -5.060369884104785
Energy: -4.657228673859023
Energy: -3.4186639015869154
Energy: -4.019910806868767
Energy: -3.9961795397804454
Energy: -4.401696052352162
Energy: -3.36124069738876
Energy: -3.502840781231237
Energy: -2.8261362448067353
Energy: -3.552931965914371
Energy: -3.7650151229642637
Energy: -4.641141991800604
Energy: -3.087112107660655
Energy: -4.131783537188927
Energy: -2.705805092393203
Energy: -3.2004315952820113
Energy: -2.465558951758212
Energy: -3.9062040793394157
Energy: -3.5515337122997495
Energy: -1.9270804819872933
Energy: -2.33318551643959
Energy: -3.497987958897281
Energy: -4.724197883053914
Energy: -4.546319030012053
Energy: -3.699215889014519
Energy: -4.001572378482979
Energy: -3.6762320237392796
Energy: -3.3474411285311634
Energy: -3.1815567736954136
Energy: -3.2557255718344678
Energy: -4.181599634599574
Energy: -1.9323732661223108
Energy: -2.367260498648657
Energy: -4.20030880154037
Energy: -2.965999254335055
Energy: -4.540224609650544
Energy: -3.1250064013566368
Energy: -4.543647190602519
Energy: -2.9622513291950088
Energy: -4.364525452512454
Energy: -3.310700400194128
Energy: -3.9845681517463167
Energy: -3.6484551496727415
Energy: -4.280142813704946
Energy: -2.907767448319255
Energy: -3.7491190948627398
Energy: -4.711599121542114
Energy: -4.842769479408902
Energy: -3.771309086838308
Energy: -4.47109392493078
Energy: -2.4676316324554666
Energy: -2.5480243693236706
Energy: -2.2513346621507764
Energy: -3.91945946345251
Energy: -2.921877111360819
Energy: -4.8092209811467
Energy: -2.773816837451948
Energy: -4.23379247492816
Energy: -4.477547752052433
Energy: -2.9413109171579315
Energy: -4.513702817161135
Energy: -2.9183971304869396
Energy: -2.696633090331588
Energy: -4.938506830920832
Energy: -2.0962770022588537
Energy: -4.085404062501001
Energy: -4.661172418962903
Energy: -3.3069995666875136
Energy: -2.749065609117327
Energy: -3.1976032380369936
Energy: -4.342765610722024
Energy: -4.178884008515078
Energy: -2.0877198321927692
Energy: -2.60003567572203
Energy: -2.416937090793079
Energy: -4.033598773099473
Energy: -2.212807698314701
Energy: -2.883736801839114
Energy: -2.0099690723033734
Energy: -2.4971833322419386
Energy: -2.615852444531305
Energy: -2.7096891109860004
Energy: -4.473863240801724
Energy: -4.666842993980384
Energy: -4.443211548289856
Energy: -2.5177664911412556
Energy: -2.8409344325849943
Energy: -2.381693342951551
Energy: -2.56377194706171
Energy: -2.302229755066023
Energy: -3.682239153863256
Energy: -3.3097047916625146
Energy: -2.893705886337912
Energy: -4.2666201414666824
Energy: -2.3787108832694566
Energy: -4.611500521342153
Energy: -3.8614093495717228
Energy: -2.3952379172020946
Energy: -3.0217299572851064
Energy: -4.4853407302730135
Energy: -2.537519593468109
Energy: -3.0709684120095977
Energy: -3.469015042491613
Energy: -4.385496100146232
Energy: -3.211540019054513
Energy: -2.7591302294527456
Energy: -2.8528005952464284
Energy: -4.006805999243342
Energy: -2.140865300034634
Energy: -2.1608593400826535
Energy: -3.025001713543187
Energy: -4.377654033361987
Energy: -4.905208831898703
Energy: -2.7457811559901906
Energy: -3.592443263695482
Energy: -4.148066257127169
Energy: -2.940404599147456
Energy: -2.3511410338469187
Energy: -4.627355026000693
Energy: -2.998244780085526
Energy: -4.269163927793071
Energy: -3.642291146290744
Energy: -2.322146099236285
Energy: -2.4137931604348193
Energy: -3.6792696477800693
Energy: -3.2697621534299763
Energy: -4.124942792074836
Energy: -4.706929921919833
Energy: -2.828432028709254
Energy: -1.7738676354294294
Energy: -1.9801425106966366
Energy: -4.0485202301708085
Energy: -3.8754540801290305
Energy: -2.341162233600256
Energy: -4.082365156795882
Energy: -3.2803885683204257
Energy: -3.642342092662829
Energy: -3.8703970841521014
Energy: -3.7132262206851556
Energy: -2.69859975340286
Energy: -4.099293399338151
Energy: -5.06628645997796
Energy: -4.980675777058885
Energy: -2.834068486346235
Energy: -4.926546146117405
Energy: -2.3569943076679802
Energy: -3.1620039336931365
Energy: -3.392023334982271
Energy: -4.526278757404154
Energy: -5.229797697709847
Energy: -3.3520504945243075
Energy: -3.2896072951721833
Energy: -3.4361465088016305
Energy: -3.492963786029091
Energy: -3.83092529946853
Energy: -4.9486854054687734
Energy: -3.53089599938358
Energy: -4.925539010727941
Energy: -3.379385564661404
Energy: -3.043667940966895
Energy: -4.390831798464062
Energy: -5.075548786003691
Energy: -4.204167756374794
Energy: -4.302364547763565
Energy: -2.76222765710311
Energy: -3.9052600803925706
Energy: -4.149014934665661
Energy: -4.559154909087993
Energy: -3.8425924126177216
Energy: -3.8580112531142534
Energy: -2.764933881515924
Energy: -3.8141544874874795
Energy: -4.919169596614286
Energy: -3.872841872230994
Energy: -2.07149033382309
Energy: -2.950463672553534
Energy: -2.028241253209576
Energy: -3.304946364262513
Energy: -3.6374167065727305
Energy: -2.3848121975931487
Energy: -3.131343094233353
Energy: -4.952688284833604
Energy: -2.3156875438053093
Energy: -4.573140725443358
Energy: -4.366991741179325
Energy: -3.4436894528327175
Energy: -5.0772159221625905
Energy: -1.8755466902023235
Energy: -2.9739439628947286
Energy: -3.072539785447572
Energy: -4.394466974286946
Energy: -3.83293421788046
Energy: -3.1353796854738385
Energy: -4.429280994940061
Energy: -2.707820429156403
Energy: -3.5825689658582833
Energy: -3.686505333397782
Energy: -1.8386682931043814
Energy: -4.469080151263801
Energy: -3.423077015546833
Energy: -2.854115642169979
Energy: -3.624900193328444
Energy: -3.4197770769890905
Energy: -3.0686451832204233
Energy: -3.4523126043814414
Energy: -4.428201572172739
Energy: -2.904131550261597
Energy: -2.6665468329076707
Energy: -3.2976000455355883
Energy: -4.9863778465652535
Energy: -3.045359639543425
Energy: -2.6339937406640055
Energy: -2.886008793659905
Energy: -3.9915807409604516
Energy: -2.9582240978373733
Energy: -3.3932513311698
Energy: -2.3802761383853888
Energy: -4.683491872094444
Energy: -2.314980693650674
Energy: -2.763497251112573
Energy: -2.781958478780405
Energy: -4.355024721704428
Energy: -4.033358828951406
Energy: -4.203631241751459
Energy: -2.7497575866271466
Energy: -3.356040916045238
Energy: -2.842162023707449
Energy: -4.320869063441069
Energy: -2.621778972643839
Energy: -2.967590975211053
Energy: -2.373772031047326
Energy: -4.362928420556232
Energy: -4.14725001564074
Energy: -4.101024794791086
Energy: -4.847739099297931
Energy: -4.457591940829436
Energy: -3.2392306018112156
Energy: -3.824655330728242
Energy: -2.742626510190889
Energy: -3.749539413625806
Energy: -4.204199775170873
Energy: -2.7566754597438434
Energy: -3.5356396498177447
Energy: -4.114323297758648
Energy: -3.573655482897804
Energy: -3.8418892253758488
Energy: -4.424446306159479
Energy: -3.224173450699873
Energy: -3.081885365373478
Energy: -2.745401438447494
Energy: -3.550754244256865
Energy: -3.0989689262731903
Energy: -4.905100813145362
Energy: -4.173693832540718
Energy: -3.720974844068221
Energy: -4.210397508670884
Energy: -3.0557144822287494
Energy: -4.225000307053627
Energy: -4.982287541368098
Energy: -2.116727806666746
Energy: -2.92084430431521
Energy: -3.5658197235825946
Energy: -1.8257439241657858
Energy: -2.881855787390568
Energy: -3.3668431564686188
Energy: -3.7001579411198353
Energy: -4.872325133514002
Energy: -3.1968210372090704
Energy: -3.8412104532558575
Energy: -1.8753165941211993
Energy: -3.3460813805914085
Energy: -3.0114633307700003
Energy: -4.505116104719097
Energy: -2.9134088248576075
Energy: -2.266865766712612
Energy: -4.271448996692104
Energy: -3.0445827615614296
Energy: -2.536498764134621

minimum gb energy = -5.246102036595754 eV
minimum distance =  2.35780658993467 Angstroms
sigma value = 81


========================================
theta = 80.63108442154517
========================================

Energy: -1.4305619334345756
Energy: -3.626183675015127
Energy: -0.8792882914407776
Energy: -0.8603924886820887
Energy: -2.7161065211279656
Energy: -0.6983553506226757
Energy: -1.6955673283935042
Energy: -2.150896435285867
Energy: -1.841553771298452
Energy: -2.391818947433042
Energy: -2.7314518741544416
Energy: -2.6877544709391854
Energy: -1.9206923588015719
Energy: -1.8192306651483994
Energy: -1.740906100938205
Energy: -1.8943697245412543
Energy: -2.1070439123819678
Energy: -3.1990149039576914
Energy: -2.064566278070554
Energy: -2.7660568877512364
Energy: -2.2466934163881795
Energy: -2.715590517991662
Energy: -1.9809794842142754
Energy: -2.125057539046793
Energy: -1.6420719663399292
Energy: -2.953087105759258
Energy: -2.7110212224901793
Energy: -1.9542748264074006
Energy: -2.354763941451889
Energy: -2.7708394491784576
Energy: -1.7143454039718888
Energy: -2.5459584631489385
Energy: -1.9250261556975161
Energy: -3.1544566183258302
Energy: -2.3279992345611844
Energy: -2.174074743738695
Energy: -2.4235096313622124
Energy: -2.541199784423836
Energy: -2.7497583520960682
Energy: -1.5275005315455388
Energy: -2.4489716352981885
Energy: -3.229758494329272
Energy: -1.3277013866834033
Energy: -1.940879763703902
Energy: -0.28554145331708336
Energy: -3.245288002715069
Energy: -0.14650938594184537
Energy: -3.021219654303309
Energy: -1.3682348265172584
Energy: -2.2641344783567825
Energy: -3.5301337550151146
Energy: -1.7816667115331406
Energy: -2.404531087728191
Energy: -2.7181463797887004
Energy: -1.6860205116454259
Energy: -3.9159043505891535
Energy: -4.014356996307337
Energy: -2.4362450078694806
Energy: -0.7523498128465055
Energy: -0.8863178969120931
Energy: -1.6620507612983129
Energy: -3.385462557817073
Energy: -0.6710259619806802
Energy: -1.8900060897177877
Energy: -3.1239572823146013
Energy: -3.3503421947340524
Energy: -1.743408772428482
Energy: -1.7642380289670256
Energy: -2.721956849314013
Energy: -2.708127649982609
Energy: -1.7417760441731465
Energy: -2.2854240693129664
Energy: -2.315332039394991
Energy: -2.7499305912731957
Energy: -2.73082709394903
Energy: -2.662028714789499
Energy: -2.948591778555672
Energy: -1.7987878021251118
Energy: -2.249951454847348
Energy: -1.7486247204994603
Energy: -1.9333643865642767
Energy: -3.092383275743093
Energy: -2.0969994342981724
Energy: -2.427366411483513
Energy: -1.9534083911970541
Energy: -2.80544104326824
Energy: -1.7852529716968342
Energy: -2.1347345123167645
Energy: -2.67605701000608
Energy: -2.8070524933832943
Energy: -2.169434625624617
Energy: -1.7088806188797723
Energy: -3.10388447397376
Energy: -2.2341110263770907
Energy: -2.120702209230257
Energy: -3.020937551981146
Energy: -1.4293592871256853
Energy: -1.9861596458725503
Energy: -1.6715821940802496
Energy: -1.0891089003954153
Energy: -3.0669027336578805
Energy: -2.7441459843199576
Energy: -1.9804285400960093
Energy: -1.898581123744049
Energy: -1.8819808742843613
Energy: -2.506343930335524
Energy: -2.5638351465147595
Energy: -2.4819458224751
Energy: -1.4683679522846895
Energy: -2.3420692848644165
Energy: -3.490581850775196
Energy: -2.4552794086303127
Energy: -1.3652610335912287
Energy: -3.941621203898868
Energy: -1.5202786788118974
Energy: -3.1630615704507203
Energy: -3.89133382191984
Energy: -3.8209883758146477
Energy: -3.022667533863103
Energy: -3.8512100030393497
Energy: -1.20409114726477
Energy: -1.7502663371021547
Energy: -2.346616675951179
Energy: -2.4456281338974373
Energy: -2.0512156348399424
Energy: -2.508462654461208
Energy: -2.0318340746567665
Energy: -1.7068170476732043
Energy: -1.767998952853627
Energy: -1.7145718895543958
Energy: -2.184786155897986
Energy: -1.86631046553773
Energy: -2.1211068526513164
Energy: -3.1127605179510014
Energy: -2.5639763026858793
Energy: -1.7703148174601893
Energy: -2.003437207128385
Energy: -1.9812425669461455
Energy: -1.824095229099969
Energy: -2.7203552235040833
Energy: -3.0383457378280574
Energy: -1.4822188526528108
Energy: -1.4414525062859225
Energy: -3.2669289385044578
Energy: -1.9575123519904782
Energy: -2.305098864390561
Energy: -3.162812323089909
Energy: -1.3620664575732206
Energy: -1.75146203827175
Energy: -1.6853363271040147
Energy: -2.208158072104863
Energy: -2.2251401012072938
Energy: -2.3179428555846897
Energy: -2.1525667699015263
Energy: -2.6825436502463367
Energy: -2.5320735962999112
Energy: -2.075864379767887
Energy: -2.3559398700905017
Energy: -2.576437965066329
Energy: -2.272519810051247
Energy: -2.3781862291759444
Energy: -2.464769762012904
Energy: -2.2338174693580752
Energy: -1.164688212811057
Energy: -3.015872924972122
Energy: -1.96786494921508
Energy: -2.4185857338591297
Energy: -2.0127670170618597
Energy: -1.4774755035169826
Energy: -0.9051670368937269
Energy: -0.9262435905481122
Energy: -1.0966627025704183
Energy: -3.557919935355821
Energy: -0.8362247873245379
Energy: -2.27808602062259
Energy: -1.4859560919027097
Energy: -1.6322922424063322
Energy: -1.7653461399911936
Energy: -2.5550152030576494
Energy: -1.818311413780975
Energy: -1.5953863592008106
Energy: -1.8924178987706648
Energy: -1.7157343858074412
Energy: -2.8407613125625684
Energy: -1.8828108360289344
Energy: -1.7397368861382947
Energy: -1.7586387383127042
Energy: -2.1566126723285657
Energy: -2.2913873835600547
Energy: -1.501799017694363
Energy: -1.8934082904935512
Energy: -1.8086699765928955
Energy: -1.463487873126747
Energy: -2.002505651408101
Energy: -3.0925672869018963
Energy: -3.271264772447413
Energy: -3.18870375357156
Energy: -2.1406619760757866
Energy: -1.684987685788304
Energy: -3.1726865097464234
Energy: -3.212328175343442
Energy: -3.1494289807947977
Energy: -2.1088401842706213
Energy: -2.609125362002117
Energy: -2.21548599355085
Energy: -1.8149718723651769
Energy: -2.7435391762418266
Energy: -2.809642777740739
Energy: -1.8952615775833386
Energy: -3.2016699538631275
Energy: -2.0577010918404914
Energy: -3.136590520138647
Energy: -2.929629514579635
Energy: -2.615963384179799
Energy: -2.9459624148034487
Energy: -2.7155516573212193
Energy: -2.4177716227056214
Energy: -1.9903009722286142
Energy: -3.0778643091285964
Energy: -2.995398877863544
Energy: -2.177253376172353
Energy: -2.7441712325535423
Energy: -1.5498353719591713
Energy: -2.652609001958222
Energy: -3.5986646671384346
Energy: -0.8284451614330253
Energy: -0.8071107887140309
Energy: -0.6927711520576881

minimum gb energy = -4.014356996307337 eV
minimum distance =  2.37338083851122 Angstroms
sigma value = 43


========================================
theta = 82.945868617881
========================================

Energy: -1.4012061372035687
Energy: -0.1622357710111777
Energy: -0.45621409844170335
Energy: -0.7317475735961861
Energy: -0.08831380369395472
Energy: -2.2411646170084527
Energy: -0.9696499758046748
Energy: -2.3933668408796924
Energy: -1.6258416714091348
Energy: -1.831407903671607
Energy: -2.121273483725281
Energy: -1.667760135621526
Energy: -1.0655033985616937
Energy: -0.7198549216310524
Energy: -0.7170382321130965
Energy: -0.6235517647032067
Energy: -0.6668039330087426
Energy: -0.6619279222640414
Energy: -1.097930750606016
Energy: -0.6772141907118835
Energy: -1.725797431093399
Energy: -2.1351811403406833
Energy: -1.9338534900828133
Energy: -1.6670814012086683
Energy: -1.1154635882918402
Energy: -1.0203693962286655
Energy: -1.3858014915431802
Energy: -1.5693917362849434
Energy: -1.6474144992236133
Energy: -1.027363441694001
Energy: -1.0899775870020172
Energy: -1.2820085148800977
Energy: -0.8756597253873201
Energy: -1.935108198371894
Energy: -1.5765960448866523
Energy: -1.8027970141175995
Energy: -1.5221723413223118
Energy: -2.38849067270183
Energy: -0.820982004818438
Energy: -1.1124408917652302
Energy: -2.4062739548531717
Energy: -1.4712533929921143
Energy: -1.0462221952554405
Energy: -0.6615910917923076
Energy: -0.6618860358842056
Energy: -0.6703032585599378
Energy: -0.6616060281559109
Energy: -0.6634677566827187
Energy: -1.7890752077588006
Energy: -1.003474812487927
Energy: -0.7196630510169815
Energy: -0.7088959935941763
Energy: -1.9952247064955564
Energy: -0.7198994620672602
Energy: -0.7805979189921189
Energy: -0.6322035505097665
Energy: -0.9310210702382571
Energy: -2.1501013171967607
Energy: -1.2408717391807638
Energy: -0.8168175589590088
Energy: -0.9296557061287508
Energy: -2.3259682427839894
Energy: -1.4466602508849955
Energy: -1.5906723893055739
Energy: -1.8059033906481794
Energy: -1.5410648828893232
Energy: -1.7857799577954336
Energy: -0.676932553264169
Energy: -1.235268203352839
Energy: -0.6566254000116274
Energy: -1.5473782938770813
Energy: -0.9928986447694752
Energy: -1.766168570706701
Energy: -2.0740961742756685
Energy: -0.6062826292833389
Energy: -1.6439863316774728
Energy: -2.060482410923357
Energy: -0.6105874187778241
Energy: -0.9600763297201381
Energy: -2.441401161863484
Energy: -2.0534963505962556
Energy: -2.618884638090247
Energy: -2.3769338337495918
Energy: -2.5784616054904848
Energy: -1.223126254780699
Energy: -0.5818072202452435
Energy: -2.05926621566329
Energy: -2.092543793057891
Energy: -2.5412357040127667
Energy: -2.307207109187557
Energy: -0.9519555600475121
Energy: -2.605350291117702
Energy: -1.68314718132801
Energy: -1.759112914023293
Energy: -1.36461636122152
Energy: -1.4114656056372448
Energy: -0.9611918856486363
Energy: -0.6893451254162367
Energy: -0.6875918751160742
Energy: -0.7085029181358146
Energy: -2.5058869238106585
Energy: -0.667541157629059
Energy: -1.274877465169194
Energy: -2.67981054087031
Energy: -0.6891679078315455
Energy: -0.9777190420651649
Energy: -0.6767758678226969
Energy: -2.672924904721496
Energy: -1.7261720787590566
Energy: -1.0053376520298292
Energy: -1.5795313080956117
Energy: -2.608583325308942
Energy: -1.3819237730712086
Energy: -2.0404147373427564
Energy: -1.3220851656882737
Energy: -1.5156221518641269
Energy: -2.443128999466795
Energy: -0.8698582723216991
Energy: -0.8172773946255987
Energy: -1.4390927310659123
Energy: -0.8429154362872361
Energy: -1.40942929075849
Energy: -0.5747685450797413
Energy: -1.2043567084425524
Energy: -1.6496259831141729
Energy: -0.5131688908126504
Energy: -0.9065610995103347
Energy: -0.6431481607646827
Energy: -0.647946771506788
Energy: -0.7459764038770077
Energy: -0.42850522395413687
Energy: -0.6935332635133319
Energy: -1.8026909939550948
Energy: -2.4925098845113416
Energy: -2.575589402495232
Energy: -2.824267652884072
Energy: -2.4837358701770995
Energy: -2.6016832868940787
Energy: -1.074047877166453
Energy: -0.6423225857444307
Energy: -0.6652834320772895
Energy: -2.6217579295966584
Energy: -0.6432308811980223
Energy: -0.6871429077460492
Energy: -1.3709194283757613
Energy: -0.7352408612214195
Energy: -2.6152771590831705
Energy: -1.519067786286967
Energy: -1.651069033200842
Energy: -2.6392402618660684
Energy: -2.0543318427834403
Energy: -1.920366103670951
Energy: -2.2980108602462077
Energy: -2.431421681713615
Energy: -1.1603590669153239
Energy: -2.1994318668554738
Energy: -1.3693292208886396
Energy: -0.5844366655079916
Energy: -1.9492264154039012
Energy: -2.649088295902749
Energy: -1.9459977747288266
Energy: -2.244021519606792
Energy: -1.3766380047437459
Energy: -1.9880142427830163
Energy: -1.3760094846562756
Energy: -1.7298327324649163
Energy: -1.9528410601792685
Energy: -0.8064290672895383
Energy: -0.9749213866197284
Energy: -0.6617529752332275
Energy: -0.665344446701807
Energy: -1.9262267590663813
Energy: -2.3925516974862924
Energy: -0.695101044329168
Energy: -0.9308303345757956
Energy: -0.7381467303333323
Energy: -0.7555765456256454
Energy: -1.5473165604415409
Energy: -0.7240492592038867
Energy: -0.818416108884842
Energy: -2.312036654651994
Energy: -1.3188703766674905
Energy: -0.3841964700564637
Energy: -1.4017454523855717
Energy: -0.5305309274920089
Energy: -2.8830851244242752

minimum gb energy = -2.8830851244242752 eV
minimum distance =  2.33327552068282 Angstroms
sigma value = 57


========================================
theta = 86.6277133165661
========================================

Energy: -0.9212875720427278
Energy: -0.9278600090719847
Energy: -0.9306553410328507
Energy: -0.8874403823250852
Energy: -0.5293432302036726
Energy: -0.9317953028165297
Energy: -1.5463012888941323
Energy: -0.7536483870404801
Energy: -0.7984223084269125
Energy: -1.1757800663125157
Energy: -0.7545638225333445
Energy: -0.8021308286774759
Energy: -1.6503960308037786
Energy: -0.7598105727324549
Energy: -0.7575221558181413
Energy: -0.8643559721669926
Energy: -0.7743290876484981
Energy: -0.7905812751409902
Energy: -1.9462892999302626
Energy: -0.7898623817368201
Energy: -0.778589736293859
Energy: -0.9307180283640829
Energy: -0.7914072370519243
Energy: -0.7975105160144018
Energy: -1.7520022848165928
Energy: -0.9438670490004436
Energy: -0.7473065371901098
Energy: -1.7682434570546683
Energy: -0.9906007811482098
Energy: -0.8097007464107046
Energy: -1.4726726504151728
Energy: -1.4558036560025684
Energy: -0.887132574391593
Energy: -0.8986086255414418
Energy: -0.7639413184442185
Energy: -1.2360093495586912
Energy: -2.0246698178702762
Energy: -0.7561356669860447
Energy: -0.7990402673469862
Energy: -0.9804480398715611
Energy: -0.7522203195185015
Energy: -0.799873756577398
Energy: -1.4034673398137332
Energy: -0.8669687752990045
Energy: -0.8683797126594844
Energy: -2.1910386381957214
Energy: -0.8686874081217429
Energy: -0.8721747675295805
Energy: -1.8400535105067797
Energy: -0.8695297063586996
Energy: -0.868762375673489
Energy: -0.9608381759069183
Energy: -0.8701051010908507
Energy: -0.8680998234268663
Energy: -1.4893789131063444
Energy: -0.7495493915165379
Energy: -0.8077291339658954
Energy: -0.9102276764737165
Energy: -0.7653339970172822
Energy: -0.812298507725477
Energy: -1.5777232445838945
Energy: -1.0364873213972068
Energy: -1.1258084036705807
Energy: -1.0626579918389942
Energy: -1.0980501947173233
Energy: -1.1255892165176606
Energy: -1.6195962516921982
Energy: -0.8704098904198027
Energy: -0.8689142074386429
Energy: -0.7761437844472431
Energy: -0.8636044014871728
Energy: -1.038197844459714
Energy: -1.3606757028754048
Energy: -0.8686413752273122
Energy: -0.9282784004339842
Energy: -1.2087903640998228
Energy: -0.8692304609312015
Energy: -0.9292481458095945
Energy: -1.7950962807509974
Energy: -0.7991832957023933
Energy: -0.7090857610177261
Energy: -0.828973162228855
Energy: -0.7596191994121569
Energy: -0.9716014918880816
Energy: -1.3870773278565343
Energy: -0.7686297792407703
Energy: -0.7690121171745656
Energy: -0.8674239243311832
Energy: -0.7684896109571826
Energy: -0.7750205779061528
Energy: -2.2469323465761692
Energy: -0.8472026786044229
Energy: -0.8262300984400742
Energy: -0.8015571755670682
Energy: -0.8436052975113986
Energy: -0.8398603851230376
Energy: -1.7064526552793167
Energy: -0.8814122230619023
Energy: -0.8852964089252823
Energy: -0.9773086390778902
Energy: -0.881337962791438
Energy: -1.2437619473790495
Energy: -1.60870820724172
Energy: -1.232224347154862
Energy: -1.1939757356441856
Energy: -0.9390556014606087
Energy: -1.0481481815340667
Energy: -0.8204557861805175
Energy: -1.9104367352058869
Energy: -0.8732106706408787
Energy: -0.8722046201428444
Energy: -0.8887667761494842
Energy: -0.8714212288991937
Energy: -0.8718321713246409
Energy: -3.9376475220744056
Energy: -0.8690580899896838
Energy: -0.8704902661345638
Energy: -0.8379685747351108
Energy: -0.8690187704144401
Energy: -0.8740225561338014
Energy: -1.970828312229694
Energy: -0.831290304751353
Energy: -0.8244413075184645
Energy: -1.0011385447320795
Energy: -0.8526127615679135
Energy: -0.8694449348775202
Energy: -1.4517879476635083
Energy: -0.7493085444689637
Energy: -0.790331756475274
Energy: -0.5234140491698998
Energy: -0.7645885969073782
Energy: -0.8186814783729723
Energy: -1.6694140925217051
Energy: -0.8308008330311779
Energy: -0.7771513134030134
Energy: -0.7970474516191849
Energy: -0.8324924544831779
Energy: -0.7664401124171897
Energy: -2.686757044013142
Energy: -0.8687145675748812
Energy: -0.9283542511978075
Energy: -1.2102008871104988
Energy: -0.8686096903192408
Energy: -0.9268126251423141

minimum gb energy = -3.9376475220744056 eV
minimum distance =  2.39671163070771 Angstroms
sigma value = 17


========================================
theta = 93.3722866834339
========================================

Energy: -1.5269550540708174
Energy: -1.0184487740019592
Energy: -1.2844335628245827
Energy: -0.9409320862323763
Energy: -1.4024792599913205
Energy: -0.9446786194405781
Energy: -1.4361658938294921
Energy: -1.0296869051270274
Energy: -0.902824928503832
Energy: -1.0870557680206838
Energy: -1.0053172228447582
Energy: -0.9420613943322951
Energy: -1.5644090516821727
Energy: -0.9599128307624722
Energy: -0.895736884476636
Energy: -1.0188692810598605
Energy: -0.9887042944482981
Energy: -1.0244208316395478
Energy: -2.243944037442041
Energy: -1.3535231887975858
Energy: -1.168294939240683
Energy: -1.0059529235561322
Energy: -1.3569986363402888
Energy: -1.0011980645678755
Energy: -2.325476684716078
Energy: -1.0243031667194074
Energy: -0.999568311953469
Energy: -0.8583125016970518
Energy: -1.0239015240332936
Energy: -0.9673369429893853
Energy: -1.7379808176959672
Energy: -0.9857868356828945
Energy: -0.9851941351220489
Energy: -0.946279629672409
Energy: -1.0060144363799388
Energy: -0.951528479307342
Energy: -2.553850946556888
Energy: -1.1516056925023774
Energy: -1.0474788508564337
Energy: -1.025856087895639
Energy: -1.3965929083795892
Energy: -1.8702929117113771
Energy: -2.317025693240833
Energy: -1.138954825770911
Energy: -1.1385797538225124
Energy: -1.6214007029761577
Energy: -0.8989770525962782
Energy: -1.6650953104140738
Energy: -2.0843381175106974
Energy: -1.0142096604262736
Energy: -0.9893580752989112
Energy: -1.8317708278425302
Energy: -1.0156588781285747
Energy: -1.1330929198131536
Energy: -2.3003548862791185
Energy: -1.016018533629337
Energy: -0.9527415663025246
Energy: -1.0430646351483135
Energy: -1.036609185625973
Energy: -0.9678587374541976
Energy: -1.8354220879332086
Energy: -0.9874754974147062
Energy: -0.9857327191575954
Energy: -1.0258895728937576
Energy: -1.0250981671843717
Energy: -0.9838367988321924
Energy: -2.8704315218321783
Energy: -0.9931663715402675
Energy: -0.9100066769805891
Energy: -1.2131197763212074
Energy: -0.9797644836839193
Energy: -0.9570764041815156
Energy: -3.2771700501557897
Energy: -1.0464054396113027
Energy: -1.0081931644869342
Energy: -0.9207685026506818
Energy: -1.04857940966568
Energy: -1.0172095878843033
Energy: -1.8716583471834993
Energy: -1.0364998605842737
Energy: -0.911283078863888
Energy: -1.0308319078437973
Energy: -0.9733206177930006
Energy: -0.9662384744259078
Energy: -1.6175322942679158
Energy: -0.8863274778449741
Energy: -0.8920775493315642
Energy: -0.6484640034815292
Energy: -0.8644523309895505
Energy: -0.9153102174702461
Energy: -1.6850995287219575
Energy: -1.0505280002757467
Energy: -0.8169183621477757
Energy: -1.1543675880065498
Energy: -1.022484830087084
Energy: -1.076579549702529
Energy: -2.1896053483900473
Energy: -0.9696601656148045
Energy: -0.9088533075126791
Energy: -0.9260920228279897
Energy: -1.0417102791186126
Energy: -0.969973237283911

minimum gb energy = -3.2771700501557897 eV
minimum distance =  2.37437937324871 Angstroms
sigma value = 17


========================================
theta = 97.054131382119
========================================

Energy: -2.0570685198107515
Energy: -2.1166073135069468
Energy: -1.7436521782398777
Energy: -1.7296300594133482
Energy: -1.7102999173589482
Energy: -2.3220376723471934
Energy: -2.193888223792095
Energy: -1.7046514147613323
Energy: -2.137189312569456
Energy: -1.7089652388627021
Energy: -1.519129566993629
Energy: -2.1409652042569745
Energy: -2.148880865229035
Energy: -1.6646196954279224
Energy: -1.8272518051493076
Energy: -2.184441592346046
Energy: -1.6157773146397791
Energy: -1.6873403344723
Energy: -3.1042052138348795
Energy: -1.8408464334770827
Energy: -1.474700875767321
Energy: -1.7610980632803837
Energy: -1.9274435813509605
Energy: -1.6281332850522081
Energy: -2.199993829932832
Energy: -1.9115754648979981
Energy: -1.7972780816189915
Energy: -2.3193737891155406
Energy: -1.9072619942728586
Energy: -1.8037860540627972
Energy: -2.116122682960064
Energy: -1.8074020520378913
Energy: -1.8171147658494997
Energy: -1.8905865600376168
Energy: -1.86663366502395
Energy: -1.7295014972194005
Energy: -2.4010906490539705
Energy: -2.070102114558947
Energy: -2.3406205960406097
Energy: -2.3653554540638733
Energy: -2.064457151000835
Energy: -1.9278299710068916
Energy: -2.112263607541761
Energy: -1.811060667853511
Energy: -2.463955718261295
Energy: -1.9218205361533907
Energy: -2.3182275967674797
Energy: -2.4810969879890976
Energy: -3.044338703749532
Energy: -2.9335563925665418
Energy: -3.000281034789652
Energy: -2.0723393910934353
Energy: -2.0485674462307775
Energy: -2.3518640164346767
Energy: -2.602695614279576
Energy: -2.4832657269308935
Energy: -1.8701327643479395
Energy: -1.915987858553932
Energy: -2.132056837681698
Energy: -2.667186981429859
Energy: -2.394286060451555
Energy: -2.215618857735537
Energy: -2.4427059943046254
Energy: -2.264515309730635
Energy: -2.1779614890941144
Energy: -2.3460904577080868
Energy: -2.418779699059505
Energy: -2.3578876914030316
Energy: -2.425182741071403
Energy: -2.971091883658317
Energy: -2.010722188938414
Energy: -2.406631972715242
Energy: -2.594083568482565
Energy: -2.45095135794214
Energy: -3.1820009587137803
Energy: -2.5291650097015554
Energy: -2.351168281307711
Energy: -2.4756213846342003
Energy: -2.8972900529834202
Energy: -1.8078963610945562
Energy: -2.0113723828134837
Energy: -2.454083550234459
Energy: -2.233115423824479
Energy: -2.1469168981455864
Energy: -2.3328032197304895
Energy: -1.8471011307962981
Energy: -3.194389057581809
Energy: -1.7847489535369714
Energy: -1.7608205629865725
Energy: -1.823964660248005
Energy: -2.27066373103337
Energy: -1.7221920341252352
Energy: -1.9117769243681522
Energy: -2.2215133270617695
Energy: -1.7514534730070834
Energy: -1.5593421322982288
Energy: -2.1036416691931548
Energy: -1.926945685547853
Energy: -1.6575651847219455
Energy: -1.4651847156118032
Energy: -2.0123023342951085
Energy: -2.5693710194074706
Energy: -2.5180033577665637
Energy: -1.549687868641708
Energy: -1.5623186844571821
Energy: -1.7770416516291447
Energy: -1.557693555780692
Energy: -1.6563707810336887
Energy: -2.300628216946916
Energy: -1.586513196121397
Energy: -2.1443630666883506
Energy: -1.5540980619800402
Energy: -2.227794763178051
Energy: -1.7633897063215773
Energy: -2.0385455091233466
Energy: -2.0703767415801995
Energy: -2.094294065531145
Energy: -1.9840970411819754
Energy: -1.7862397193124102
Energy: -1.9924854071137765
Energy: -1.7643549919138457
Energy: -1.663650004908628
Energy: -1.5151903970180938
Energy: -1.6030397039522946
Energy: -1.7919212587053606
Energy: -2.079068305798964
Energy: -2.2658055833743416
Energy: -1.605330340917842
Energy: -1.5558804211882256
Energy: -1.7096365391456985
Energy: -1.456509516347442
Energy: -1.7853964125761403
Energy: -2.2919874774792977
Energy: -1.8212045947693083
Energy: -1.8588189786021307
Energy: -1.9940348140267972
Energy: -1.8216105779206153
Energy: -1.703144534750104
Energy: -1.9366848148409148
Energy: -1.613247890278013
Energy: -1.513778730579816
Energy: -1.8056866467278287
Energy: -1.8597963680870286
Energy: -1.7171678036460993
Energy: -2.127177136621087
Energy: -1.8022177914095145
Energy: -1.8490136422802113
Energy: -1.6621061398354195
Energy: -2.4858927088447644
Energy: -1.867241478054112
Energy: -2.3807515300200333
Energy: -1.5343037518427451
Energy: -1.8911451884197612
Energy: -1.6464128194756913
Energy: -2.1652829020432245
Energy: -1.6658936555273882
Energy: -2.024151499781253
Energy: -1.781027461829714
Energy: -1.575086872078289
Energy: -1.7841471999794707
Energy: -1.919608167093404
Energy: -1.7399410061867961
Energy: -2.259517568355014
Energy: -1.793297700568071
Energy: -1.891274107328844
Energy: -2.057082207981307
Energy: -2.3953643748769253
Energy: -1.856104921696454
Energy: -2.0241568364475917
Energy: -2.4358827760314763
Energy: -2.3894353929582346
Energy: -2.9816901667783067
Energy: -1.9472261719075672
Energy: -3.255460594180726
Energy: -2.373331822988754
Energy: -2.2601510191819574
Energy: -3.3264987803462196
Energy: -2.4296069816350143
Energy: -2.3518108923278445
Energy: -2.51472543314205
Energy: -2.4188158471174037
Energy: -1.6428920634761774
Energy: -2.396030783645321
Energy: -2.178639679999094
Energy: -1.7748814973676703
Energy: -2.095868696922861
Energy: -2.2219141935158784
Energy: -1.9562414808100808
Energy: -1.925949437587505
Energy: -2.0815796675844394
Energy: -2.162588278481413
Energy: -1.942400313381722
Energy: -2.5445836050447483
Energy: -1.738934763926576
Energy: -1.5297274692124339
Energy: -2.013099240370576
Energy: -2.156405529385826
Energy: -3.69783926159338
Energy: -2.185178038116808
Energy: -2.463757756842048
Energy: -2.4617164205135884
Energy: -1.8261432380267208
Energy: -2.433047593064963
Energy: -2.4299179210199493
Energy: -4.296110750669458
Energy: -2.5498784830708563
Energy: -2.0526904870631912
Energy: -2.336278861903024
Energy: -2.338166077605976
Energy: -1.9555354164566257
Energy: -2.606570530710542
Energy: -1.7898684757929892
Energy: -2.0383518661808036
Energy: -1.5151464282090417
Energy: -2.056220443127547
Energy: -1.8333924651470708
Energy: -1.7833466151069772
Energy: -1.7073292967789122
Energy: -1.6281296128175422
Energy: -1.9043677244563915
Energy: -1.7564312804485562
Energy: -1.7828454741618516
Energy: -2.158423918796051
Energy: -1.7114012246719903
Energy: -1.6989924159546388
Energy: -2.209663000542136
Energy: -2.342766517274529
Energy: -1.7136796585984864
Energy: -2.0047675220235677
Energy: -2.0800334401297227
Energy: -1.574474168096544
Energy: -1.8046878000445943
Energy: -1.5861164302532726
Energy: -1.6852054249039234
Energy: -2.303880918134729
Energy: -1.64525529978532
Energy: -1.5340169981545337
Energy: -1.539728872382823
Energy: -1.6674577353679083
Energy: -2.1930073321768404
Energy: -2.2126352477150206
Energy: -1.9059341662604263
Energy: -1.6066207793063998
Energy: -2.110532268910472
Energy: -1.3897764638249088
Energy: -1.8651650145425862
Energy: -1.762394652744251
Energy: -1.6522883350038546
Energy: -1.6853689257208238
Energy: -1.606153989238954
Energy: -1.4961481320770247
Energy: -2.1516737737514107
Energy: -2.2556900160395474
Energy: -1.7551764340732732
Energy: -1.761937217141091
Energy: -2.248703448024019
Energy: -1.5422289441069261
Energy: -1.8070958520455414

minimum gb energy = -4.296110750669458 eV
minimum distance =  2.38344353501139 Angstroms
sigma value = 57


========================================
theta = 99.36891557845483
========================================

Energy: -2.5117710385835252
Energy: -2.057347963258706
Energy: -2.0933033081748817
Energy: -3.2720307057694535
Energy: -1.8953503026370986
Energy: -3.232914121915246
Energy: -2.241224287961425
Energy: -2.5154652837753546
Energy: -2.5530815965686653
Energy: -2.434629810012833
Energy: -2.561659203372737
Energy: -2.4614079525316055
Energy: -2.6634926242041765
Energy: -3.1560660866226775
Energy: -2.4989241653380834
Energy: -2.3929804897370595
Energy: -2.334505792591481
Energy: -2.423462528770222
Energy: -2.650932098220567
Energy: -2.295631087177424
Energy: -2.334007955559773
Energy: -2.733870418720926
Energy: -2.550193088378553
Energy: -2.2535820525915913
Energy: -2.7844749068255386
Energy: -2.467789587570661
Energy: -2.636370381311033
Energy: -2.7575376120267245
Energy: -2.6087639088913877
Energy: -2.553113853578656
Energy: -2.2736596518251666
Energy: -2.687313406609792
Energy: -2.350104720331685
Energy: -2.9256140724720163
Energy: -2.6782243167703657
Energy: -2.3484433936390983
Energy: -2.7501762727934365
Energy: -2.5806002841739506
Energy: -2.6466115829527865
Energy: -2.970426851510164
Energy: -2.6596839137817696
Energy: -2.5858123497563272
Energy: -2.5683492234398466
Energy: -2.9039604375442614
Energy: -2.799419458536153
Energy: -2.486371470936097
Energy: -4.562882525713826
Energy: -2.4884377721215865
Energy: -3.263192326552646
Energy: -2.8258604017027427
Energy: -3.3667088108570957
Energy: -2.5587222962882232
Energy: -4.272109107842458
Energy: -2.2320316795811856
Energy: -2.9973864868332853
Energy: -3.2696779465774735
Energy: -3.7017503358755977
Energy: -3.940539140029397
Energy: -4.652498746411591
Energy: -3.105511564193026
Energy: -2.552801713487893
Energy: -3.5154385651914972
Energy: -3.380932562734907
Energy: -4.103691269030034
Energy: -4.747424986750394
Energy: -3.289937940839152
Energy: -3.5617163076805816
Energy: -3.2677587093654608
Energy: -3.7313939323262226
Energy: -4.280338386787869
Energy: -3.836109868862172
Energy: -4.789384046503715
Energy: -2.777997526090105
Energy: -3.2092616672570737
Energy: -3.234760852619273
Energy: -3.614751436208284
Energy: -4.815317916216484
Energy: -3.7988420523484696
Energy: -3.2367770209969975
Energy: -3.1211963532461686
Energy: -4.058971761557519
Energy: -4.128599260533814
Energy: -3.8879544036636298
Energy: -2.9627261464888766
Energy: -2.831658582660387
Energy: -3.816946310674646
Energy: -3.705083015348875
Energy: -4.276369160455298
Energy: -3.006299209909564
Energy: -2.970986176389872
Energy: -2.340563653178958
Energy: -2.8665428017501027
Energy: -2.823136631206996
Energy: -4.357172777618015
Energy: -3.3062758574287936
Energy: -3.6126976650496876
Energy: -2.4570562402094436
Energy: -2.680290760324223
Energy: -3.1457254122387943
Energy: -4.366383173643102
Energy: -2.797739912889218
Energy: -2.6783944080271285
Energy: -2.5438244999548734
Energy: -2.6844473948555785
Energy: -2.575488937213032
Energy: -2.6439002598021215
Energy: -2.696145017302191
Energy: -2.796913420918975
Energy: -2.9222849650043305
Energy: -2.564001390008002
Energy: -2.423176997475925
Energy: -3.1514352626003865
Energy: -2.691729737409721
Energy: -2.47410435231427
Energy: -2.647092144859017
Energy: -2.6300614315292066
Energy: -3.1039532391272417
Energy: -2.4991298415906673
Energy: -2.786939737739479
Energy: -2.7439595763604196
Energy: -2.626035952095105
Energy: -2.6056816152858118
Energy: -2.469559932490825
Energy: -2.5220091785185526
Energy: -2.70277633581693
Energy: -2.7309054043035075
Energy: -2.4602281653491103
Energy: -2.517608697466668
Energy: -2.5683235167758927
Energy: -3.4241992214662202
Energy: -2.464360652567961
Energy: -2.4743065071565242
Energy: -2.3762499125698158
Energy: -2.542666404842441
Energy: -2.551796515118135
Energy: -3.0808923458695032
Energy: -2.4292411830374334
Energy: -2.325915530785001
Energy: -2.7372493843919052
Energy: -2.718421878223681
Energy: -3.0970558964642665
Energy: -2.5134391428046907
Energy: -2.5196250917195173
Energy: -2.6516543238277612
Energy: -2.547441792932133
Energy: -2.9188117106032063
Energy: -2.4616338790430614
Energy: -2.8275746623602247
Energy: -2.3339638415960224
Energy: -2.1674588096484415
Energy: -2.4194915701779998
Energy: -2.363878352001034
Energy: -2.256888841401651
Energy: -2.4152216712038337
Energy: -2.525218890052497
Energy: -2.5006110668626995
Energy: -2.9310568557811543
Energy: -2.262679255176639
Energy: -2.965817748234838
Energy: -2.801250585660135
Energy: -2.1972442949602984
Energy: -2.510811292771683

minimum gb energy = -4.815317916216484 eV
minimum distance =  2.3571373497833 Angstroms
sigma value = 43


========================================
theta = 102.11511746203723
========================================

Energy: -1.3424001693408047
Energy: -1.4615327388102872
Energy: -1.89669433500697
Energy: -1.8244377303932544
Energy: -1.7366500664607256
Energy: -2.617624219559405
Energy: -1.8174744562572493
Energy: -3.0711292639022174
Energy: -1.3053186249054318
Energy: -1.564144316129682
Energy: -1.8266852298350627
Energy: -2.6935954218969753
Energy: -1.305784726764964
Energy: -2.172410905449688
Energy: -1.6877526409685961
Energy: -1.7923758827194847
Energy: -2.8432652303338437
Energy: -1.90710472606498
Energy: -2.079543876112106
Energy: -1.6369618722514927
Energy: -1.7186101705669432
Energy: -2.836632607839675
Energy: -3.2975993435836664
Energy: -1.6883827592956613
Energy: -2.3093778159504845
Energy: -1.8191610906663205
Energy: -1.796852042773718
Energy: -1.9611277573261425
Energy: -1.887674580315241
Energy: -1.6574738614163642
Energy: -2.083262442045388
Energy: -1.7088400808442425
Energy: -1.9387191566348148
Energy: -3.1264712429402484
Energy: -1.8061018573649696
Energy: -1.938766531577547
Energy: -1.9735496723003911
Energy: -2.318125425454567
Energy: -1.7720679376852337
Energy: -1.7263901861750943
Energy: -2.0101781054323795
Energy: -2.3903342079178063
Energy: -1.944365997614858
Energy: -1.8084223857249975
Energy: -1.9781338345554156
Energy: -1.7587574497861973
Energy: -1.5498287175341285
Energy: -2.0040403646061447
Energy: -2.318367557516597
Energy: -2.130783637904749
Energy: -1.845298035235015
Energy: -2.032560225822346
Energy: -2.2713085684978718
Energy: -1.7129503302184774
Energy: -2.4169754267011814
Energy: -2.401902961795093
Energy: -2.4641740501199623
Energy: -2.265676501021886
Energy: -2.237471321107338
Energy: -2.153709662717785
Energy: -3.817095498138212
Energy: -1.9961080584073094
Energy: -2.012423191069233
Energy: -2.846934181205652
Energy: -1.9773484611328584
Energy: -2.094959715490495
Energy: -2.5470639652480416
Energy: -2.908579904164318
Energy: -2.8291683691367746
Energy: -1.6630689106945113
Energy: -2.476683383823194
Energy: -3.464844181493577
Energy: -1.7375686019681507
Energy: -2.9935958345047515
Energy: -2.251087865729666
Energy: -1.7058652019775657
Energy: -2.224629152284321
Energy: -2.4377528751749895
Energy: -2.144882041118183
Energy: -2.346043128930374
Energy: -2.1900944041846557
Energy: -2.1261814508459365
Energy: -3.1505191780577095
Energy: -1.8329387214597939
Energy: -1.7052507702775377
Energy: -2.717910682249983
Energy: -2.631266013888386
Energy: -2.9622842632533706
Energy: -2.268105383467989
Energy: -2.6320006585308744
Energy: -4.237054457955042
Energy: -2.7254576465658804
Energy: -2.622501929134948
Energy: -1.1627573539678824
Energy: -2.4216796603645574
Energy: -2.6117286903705943
Energy: -4.675496880749135
Energy: -3.2444151726161694
Energy: -3.3231812792496296
Energy: -1.2934082559446995
Energy: -3.55836272697807
Energy: -3.2801830726171635
Energy: -1.7498041138007911
Energy: -1.8763194243124242
Energy: -2.7238846016582423
Energy: -3.405167529570415
Energy: -3.018918391496724
Energy: -2.217874984660838
Energy: -4.3939673700606665
Energy: -2.80837362862303
Energy: -1.9990572578664827
Energy: -2.3315936434541795
Energy: -1.4215898822023763
Energy: -2.228239731468739
Energy: -1.6607202886002734
Energy: -2.494127892563125
Energy: -2.4900507183716587
Energy: -1.6388869834334274
Energy: -3.0616841776238504
Energy: -2.1641771021210845
Energy: -3.2125022304545783
Energy: -2.9410629901522314
Energy: -2.815951737887876
Energy: -1.807454724573734
Energy: -3.4701085931579088
Energy: -2.057912779211757
Energy: -3.298429004142475
Energy: -1.8626182216136544
Energy: -2.6776679353425443
Energy: -2.092925783076434
Energy: -1.904678766739337
Energy: -2.619653387043724
Energy: -1.7968540270193052
Energy: -3.242162910547158
Energy: -2.467749198755584
Energy: -2.172266252505578
Energy: -3.2179833813107885
Energy: -2.2242307692739938
Energy: -1.87641036630828
Energy: -2.56520832132738
Energy: -2.164996495334173
Energy: -2.085059431915267
Energy: -2.6183899090099936
Energy: -1.7483998395028832
Energy: -1.8870884859993433
Energy: -3.023978086315943
Energy: -2.9041692762880826
Energy: -1.8569710314159191
Energy: -2.2496090548436847
Energy: -2.27338105308849
Energy: -1.9821066280864144
Energy: -1.563600522245558
Energy: -1.7882237343356264
Energy: -1.6598918769875246
Energy: -2.687121371506146
Energy: -1.885536331090607
Energy: -2.8772469731859616
Energy: -1.7184364612799086
Energy: -1.9266506057366848
Energy: -2.899684947438283
Energy: -1.734347492538551
Energy: -1.8495257098413271
Energy: -2.274911904634992
Energy: -1.772671288790707
Energy: -1.7371521083633912
Energy: -2.116459584041933
Energy: -1.762402443232854
Energy: -2.123073293752994
Energy: -2.445864304153241
Energy: -2.1194736067958364
Energy: -1.8870703592361386
Energy: -1.6886025383515004
Energy: -2.402392833246366
Energy: -1.723683443663961
Energy: -1.5254148471544144
Energy: -2.1639513991744592
Energy: -1.7298271369902554
Energy: -1.9244178190789913
Energy: -2.400538971148562
Energy: -1.8354046064494542
Energy: -2.02173967644421
Energy: -1.96051162120418
Energy: -2.01567619049352
Energy: -1.740021725851298
Energy: -1.3869017701515793
Energy: -1.8727977274083798
Energy: -2.1219472535142425
Energy: -1.698735491536567
Energy: -1.87817663201574
Energy: -3.3720182415182696
Energy: -1.78690417465208
Energy: -2.0093932033641573
Energy: -1.9889197658811348
Energy: -1.914086043672959
Energy: -1.9578571106947664
Energy: -1.9107777884546746
Energy: -1.0883198052780962
Energy: -2.0407553438716355
Energy: -1.9170226757412714
Energy: -1.9704716838487137
Energy: -2.008185709918563
Energy: -1.0993011985464927
Energy: -2.2770076719883487
Energy: -1.773756100346439
Energy: -1.5577303819220985
Energy: -2.9215338616123883
Energy: -1.9195369149608166
Energy: -1.735518458037703
Energy: -3.573062599946918
Energy: -1.7285787133890462
Energy: -1.1618553589983538
Energy: -1.3689861598778623
Energy: -1.7923757576118513
Energy: -1.9052610319914614
Energy: -1.92096347119731
Energy: -2.123901271511393

minimum gb energy = -4.675496880749135 eV
minimum distance =  2.32013002740382 Angstroms
sigma value = 81


========================================
theta = 109.47122063449069
========================================

Energy: 0.01661606552732373
Energy: -0.005956233838641331
Energy: -0.007623506374258532
Energy: 0.018428115145243677
Energy: -0.020260398213450968
Energy: -0.007916019310881536
Energy: -0.02033146022332368
Energy: 0.019129060506112835
Energy: 0.011277302441412824
Energy: -0.017219873145721255
Energy: 0.021069383898247356
Energy: 0.0008351251905237724
Energy: 0.009422715261530873
Energy: -0.004357443761643563
Energy: -0.011700265883828711
Energy: -0.01800031689239148
Energy: -0.003998882983903535
Energy: -0.012216647525804092
Energy: 0.019909100030951397
Energy: -0.005039377601947177
Energy: -0.0227743470783095
Energy: 0.021081464129781017
Energy: -0.0047722220326834545
Energy: -0.011477667861379931
Energy: -0.020900036386588376
Energy: -0.01785155563929424
Energy: -0.017532695159711356
Energy: -0.03499643741558351
Energy: -0.016132125117779575
Energy: 9.823699035149679e-05
Energy: 0.017840154390241388
Energy: 0.011302269978057297
Energy: -0.007369250577790017
Energy: 0.018799186044227683
Energy: 0.010912508606822574
Energy: -0.007410874161551265
Energy: 0.009819187198217947
Energy: 0.017750959509629804
Energy: 0.011319787518869851
Energy: -0.017645079962895906
Energy: 0.020017696538657797
Energy: 0.0010440458777093743
Energy: 0.009659385975911998
Energy: 0.009248872637017642
Energy: -0.012004293310472232
Energy: -0.020089757834834774
Energy: -0.0029646134727356254
Energy: -0.012503097881799877
Energy: 0.018235828602207557
Energy: -0.00528002541363603
Energy: -0.022448799296502897
Energy: 0.019556391964472775
Energy: -0.0048537789559370895
Energy: -0.030968485330680112
Energy: -0.022462901613728246
Energy: -0.0181181250580925
Energy: -0.01941756754094872
Energy: -0.02248634628905927
Energy: -0.015880846420732377
Energy: 0.0001670914002308211

minimum gb energy = -0.03499643741558351 eV
minimum distance =  2.46707084768365 Angstroms
sigma value = 3


========================================
theta = 117.56060310526324
========================================

Energy: 0.0009798989480985449
Energy: -0.8839865542776629
Energy: -2.252954781672687
Energy: -2.7506970790538734
Energy: -3.1085988421965434
Energy: -2.8029339495176457
Energy: -1.5004340327515593
Energy: -3.1338770170527375
Energy: -3.024072032426295
Energy: -3.042566690452475
Energy: -2.86431973827952
Energy: -2.906663085551143
Energy: 0.1692717431158448
Energy: -2.8249550553191574
Energy: -2.6906907156049717
Energy: -2.957826278559994
Energy: -2.98343816044524
Energy: -2.7144904688218534
Energy: -1.8318941912964604
Energy: -2.7033435915659916
Energy: -2.8487317926950797
Energy: -2.3984724125720858
Energy: -2.868475736065085
Energy: -2.617863812215402
Energy: 0.12221782240189692
Energy: -2.9428326683944874
Energy: -2.902274003578842
Energy: -3.3477815075094948
Energy: -2.880149991632177
Energy: -2.95725210458529
Energy: 0.003138199738112465
Energy: -3.080636976008919
Energy: -2.705902203830409
Energy: -2.8647979137959814
Energy: -2.6200922858440956
Energy: -2.845720469743747
Energy: -1.7354749566626966
Energy: -2.9411882156808216
Energy: -3.125414249704276
Energy: -3.2012992845366686
Energy: -2.942198182476871
Energy: -3.119374237644006
Energy: 0.1520104942107788
Energy: -3.016425101208948
Energy: -2.945870353627558
Energy: -3.224647368939205
Energy: -2.9402357675935926
Energy: -2.775295148631855
Energy: 0.24331983024485063
Energy: -2.8357976071030633
Energy: -2.7879944095037046
Energy: -2.7761084833460288
Energy: -2.8750489593692468
Energy: -2.7278759440082427
Energy: 0.2466492946003433
Energy: -3.175709704318181
Energy: -3.060014109589411
Energy: -2.8575736013135615
Energy: -3.021447147841555
Energy: -2.965613196850073
Energy: 0.07733415260932341
Energy: -2.930651326154076
Energy: -3.1435787327619353
Energy: -2.9281648091685892
Energy: -2.980164600788677
Energy: -3.038903188878403
Energy: 0.01337087707061614
Energy: -2.875387164636916
Energy: -3.065354856936774
Energy: -2.6916435582528617
Energy: -2.9058635895797535
Energy: -3.129727957188612
Energy: 0.053192429951573424
Energy: -3.337787551131579
Energy: -3.1139681046177468
Energy: -2.6440082462295424
Energy: -2.882157136519634
Energy: -2.7079578334657093
Energy: -2.8406617659593216
Energy: -3.0609662527781913
Energy: -2.8934070738557054
Energy: -3.2692809798356923
Energy: -2.765791547490331
Energy: -2.9305485220764456
Energy: -3.042855798703988
Energy: -2.8922000370249945
Energy: -2.874644391701738
Energy: -3.096518890434537
Energy: -2.9488424784960854
Energy: -2.993781400876032
Energy: -2.9099890387483844
Energy: -2.739803348102212
Energy: -2.759936698102805
Energy: -3.05428575707736
Energy: -3.0683917448378177
Energy: -2.6823763343737252
Energy: -0.10464132751528532
Energy: -2.7605293664669794
Energy: -3.067730992720875
Energy: -2.859700185138365
Energy: -2.818292017863664
Energy: -3.0220892914268265
Energy: 0.014790158111192069
Energy: -2.978170110472622
Energy: -3.0942802032897934
Energy: -2.8073938913405487
Energy: -3.085841180822748
Energy: -2.971240843772307
Energy: -2.9074487638304682
Energy: -2.709490031036718
Energy: -2.960825517787708
Energy: -3.0228591668800946
Energy: -2.737880582361065
Energy: -2.9791658024710737
Energy: -0.06537968437360543
Energy: -2.9262047388265584
Energy: -3.0381709325632045
Energy: -2.823637210296683
Energy: -3.102448647003838
Energy: -2.9691535615134828
Energy: -0.07929833464104123
Energy: -3.0097697191278696
Energy: -2.9711649694957054
Energy: -3.0367229355727248
Energy: -2.997373299859034
Energy: -3.017265540545328
Energy: 0.03577577447232671
Energy: -3.0788309979726245
Energy: -2.9550247141494443
Energy: -2.812718403928122
Energy: -3.0332037790841353
Energy: -2.9163969899126023
Energy: 0.03340087756260409
Energy: -3.311278808266956
Energy: -3.078976455159134
Energy: -2.7650392761246447
Energy: -2.9755266552385664
Energy: -3.463909779457642
Energy: 0.04677416143192458
Energy: -3.0546168636110624
Energy: -2.930886890842995
Energy: -3.0419007975896757
Energy: -3.0197949627231284
Energy: -3.083758827908453
Energy: 0.2085568530143418
Energy: -2.9855854955687073
Energy: -3.0602387435053133
Energy: -2.900350345055834
Energy: -2.785116854468264
Energy: -3.101245837349914
Energy: 0.1718813187312632
Energy: -3.0149176178950876
Energy: -2.831512785070406
Energy: -2.9291740741740426
Energy: -2.865004842548146
Energy: -3.0013312911508816
Energy: 0.08552385490656578
Energy: -2.838631222225503
Energy: -2.9670918231075643
Energy: -2.992229765634961
Energy: -2.95743586172351
Energy: -2.700004885199157
Energy: 0.040434128570556886
Energy: -2.760986760153082
Energy: -3.0570228179902657
Energy: -2.3732010854176457
Energy: -3.114445425331799
Energy: -3.02116631788783
Energy: 0.07204663590701124
Energy: -2.768405802376637
Energy: -2.9146371487226186
Energy: -2.993466457475698
Energy: -3.3869464219787266
Energy: -2.512723712987583
Energy: -2.393528985878692
Energy: -2.993092790568247
Energy: -3.090668484018034
Energy: -3.093868733001496
Energy: -2.519090554628347
Energy: -3.030587422013172
Energy: 0.16936808912121903
Energy: -2.905173060659074
Energy: -2.843160477055939
Energy: -3.217549696236639
Energy: -2.90890518029299
Energy: -2.841297839167479
Energy: -1.8538705365673087
Energy: -2.92679593879543
Energy: -2.836372253913852
Energy: -2.875798931373686
Energy: -2.911876275205961
Energy: -2.8301725691944233
Energy: 0.07425427028626108
Energy: -3.135900071808633
Energy: -2.988346641029563
Energy: -1.7042870156267038
Energy: -2.814086822529684
Energy: -2.908195577517136

minimum gb energy = -3.463909779457642 eV
minimum distance =  2.35346281163323 Angstroms
sigma value = 67


========================================
theta = 121.00758300686714
========================================

Energy: 0.35292736747888975
Energy: -3.9105269439621706
Energy: -4.177051696987659
Energy: -4.06122730859481
Energy: -2.867511379274516
Energy: -3.994107641657038
Energy: -2.936136880048028
Energy: -2.8420472740875367
Energy: -2.8660396291419663
Energy: -3.4064682677782043
Energy: -3.7327306212328786
Energy: -3.110245216675372
Energy: -3.2977346156960423
Energy: -4.124614940506186
Energy: -3.4955182738026256
Energy: -2.872664759622702
Energy: -4.02562898989675
Energy: -3.732569989473431
Energy: -3.024933665582704
Energy: -3.387666014947271
Energy: -3.776120162420917
Energy: -3.011684865444681
Energy: -3.975884999622755
Energy: -3.4420767152643026
Energy: -2.7844238822574523
Energy: -2.875612899490706
Energy: -2.88396205618225
Energy: -2.7999017286498926
Energy: -3.019815728293007
Energy: -2.8940374244010734
Energy: -3.8480387594912893
Energy: -2.6374904035098887
Energy: -3.240156144503726
Energy: -3.2099109937654577
Energy: -2.865879385794679
Energy: -3.4948677077989645
Energy: -3.1866074668668554
Energy: -3.1506009429614235
Energy: -3.127771296363718
Energy: -3.409080076836703
Energy: -3.056393576078506
Energy: -3.0684827613196366
Energy: -3.821015433321805
Energy: -3.446767374108595
Energy: -3.3789220555626125
Energy: -3.1093102820174807
Energy: -3.4960670699498797
Energy: -2.759931099334712
Energy: -2.981722377037953
Energy: -2.706963587892909
Energy: -3.4357101129341725
Energy: -2.8838011957784135
Energy: -3.5219730325986798
Energy: -2.691700241042475
Energy: -2.9686883385961695
Energy: -2.7700412995344945
Energy: -3.2566601112815836
Energy: -3.210445729915859
Energy: -3.129275119915777
Energy: -3.3184503319150496
Energy: -2.8817236699981104
Energy: -2.941142433735398
Energy: -2.855972342918439
Energy: -3.1594619092574203
Energy: -2.9726684174124602
Energy: -2.802694801600233
Energy: 0.4217528650404953
Energy: -3.0612912241762213
Energy: -2.890759328507215
Energy: -4.138838183058925
Energy: -2.935897425572374
Energy: -2.9928016892116682
Energy: 0.378676594829284
Energy: -2.964399588949856
Energy: -4.206770286759363
Energy: -3.8545913708337913
Energy: -2.9716053268498643
Energy: -4.468992696330159
Energy: -2.7328277116429924
Energy: -3.175467494471772
Energy: -3.067040825211657
Energy: -3.0035729734022207
Energy: -3.0257426117779676
Energy: -3.189886362289958
Energy: -3.4730965883274747
Energy: -2.9727652293265243
Energy: -3.079399117262375
Energy: -2.9304038763874596
Energy: -2.9833037468839865
Energy: -3.223867165396567
Energy: -2.735778691754576
Energy: -3.2084971896507097
Energy: -3.4476805625917955
Energy: -2.98166343893215
Energy: -3.0387882936305686
Energy: -2.931802834796187
Energy: 0.39856428920902487
Energy: -3.494070667503967
Energy: -3.269656694198799
Energy: -3.264827559893316
Energy: -3.158589927069422
Energy: -3.1081001133919335
Energy: -2.9104573922707
Energy: -3.3354321127891042
Energy: -2.986007624800439
Energy: -3.411612024814195
Energy: -2.973755451940193
Energy: -3.1291659624301844
Energy: -3.709301837798309
Energy: -2.7420236496480963
Energy: -3.1914062553263722
Energy: -3.4705082471251076
Energy: -2.7106010195708423
Energy: -3.422034123383745
Energy: -3.026412326671069
Energy: -2.9178265277450004
Energy: -2.9452127554662124
Energy: -3.0760602630280767
Energy: -3.2932667212722344
Energy: -2.771274626654974
Energy: -3.567910993275151
Energy: -3.0768471072938923
Energy: -3.0288215841745534
Energy: -2.643619180467002
Energy: -3.7914275791357572
Energy: -3.010044890603441
Energy: -3.342694942621535
Energy: -4.148063710278297
Energy: -3.0958411005338022
Energy: -2.9963312519012417
Energy: -4.06839967767543
Energy: -3.028847961419408
Energy: -4.346847971082154
Energy: -3.5462961318672575
Energy: -3.1842018868553255
Energy: -3.426189491526045
Energy: -3.2198813627047724
Energy: -3.418230426841784

minimum gb energy = -4.468992696330159 eV
minimum distance =  2.33284387549045 Angstroms
sigma value = 33


========================================
theta = 124.1232945407953
========================================

Energy: 0.3773560219493918
Energy: -1.4376618686460352
Energy: -1.8377144089482729
Energy: -2.976798868698105
Energy: -2.2283789751710934
Energy: -3.527284066856202
Energy: 0.2119883028916541
Energy: -1.596839143519791
Energy: -1.542059829511193
Energy: -3.438700903707349
Energy: -1.1870053136974914
Energy: -2.0606365493994736
Energy: 0.15565519223409724
Energy: -2.9153953110545108
Energy: -1.7280197828082207
Energy: -1.4324768802671661
Energy: -2.7160204874575014
Energy: -1.877791604803056
Energy: 0.12183583581047584
Energy: -2.6302906207911403
Energy: -1.713456825045306
Energy: -1.3017760730723713
Energy: -2.4247431069678425
Energy: -1.7994165573991139
Energy: -3.0880267923717604
Energy: -1.53037873916702
Energy: -1.5549378206299864
Energy: -1.4724414846873934
Energy: -2.548394269423564
Energy: -1.9398788603129442
Energy: -2.94449964944635
Energy: -1.523659033367964
Energy: -1.4900396403923795
Energy: -2.221124929962317
Energy: -2.7521703967702233
Energy: -2.3756845108034246
Energy: 0.4392541625799267
Energy: -1.7666819367036117
Energy: -1.5619045018434337
Energy: -2.962578645134926
Energy: -1.65278344632813
Energy: -2.702601381851194
Energy: 0.2716796633155814
Energy: -1.5850975700902517
Energy: -2.3926587230733416
Energy: -1.684908480865485
Energy: -2.622892752245923
Energy: -2.7717315644658123
Energy: 0.3385593931903584
Energy: -1.8303409476686854
Energy: -2.0896778145898773
Energy: -1.6075411797162296
Energy: -1.9229854933279593
Energy: -1.9088746149694193
Energy: 0.3352664773385971
Energy: -1.8296259392381615
Energy: -2.5162099935603317
Energy: -1.6201834833007474
Energy: -4.113782335502981
Energy: -2.6126907536995136
Energy: 0.34458682177063926
Energy: -1.8223495725292231
Energy: -1.882722551701202
Energy: -1.655355995424015
Energy: -1.867615837384896
Energy: -1.6683767964803105
Energy: 0.4562121777609009
Energy: -1.685359894285795
Energy: -2.7081393237537332
Energy: -2.0512118122054015
Energy: -1.6903567486646864
Energy: -3.7729301746600137
Energy: 0.5006990358399362
Energy: -1.6340975991559996
Energy: -2.502208633106173
Energy: -1.5365004779638107
Energy: -1.6044463677829983
Energy: -2.2158702251251414
Energy: -2.9473548905170226
Energy: -1.593038977668106
Energy: -1.6057795324295812
Energy: -1.8689400282408226
Energy: -1.6215345451669712
Energy: -1.6672512905103076
Energy: 0.04096539706541828
Energy: -2.2994072961087677
Energy: -2.3267610120281357
Energy: -2.234356913335802
Energy: -2.3348025237787926
Energy: -1.6559589924494718
Energy: -2.796982703331127
Energy: -1.9889487690736383
Energy: -2.8015880026714135
Energy: -1.6135828330500324
Energy: -1.8174438285008305
Energy: -1.5501796767229419
Energy: 0.1549275916288034
Energy: -1.5256769379718818
Energy: -1.7040486071364895
Energy: -2.815558213174061
Energy: -1.8008751067308904
Energy: -1.764816288681623
Energy: -2.992453766519608
Energy: -1.658825540543137
Energy: -1.7751320009567086
Energy: -2.2963570948353307
Energy: -1.7107391665048015
Energy: -1.5758870836634118
Energy: -2.8541641082991083
Energy: -1.8910463936544861
Energy: -2.236564675679729
Energy: -3.204939827257356
Energy: -1.942553420931771
Energy: -3.4313546514438897
Energy: 0.2226644052986012
Energy: -1.5641916335416828
Energy: -1.6455225838452905
Energy: -1.6261365902725637
Energy: -1.2852470605496267
Energy: -1.8866985295805643
Energy: 0.15092793480732766
Energy: -2.4134646127394537
Energy: -1.7180111011280457
Energy: -1.3970011464886074
Energy: -2.500910979208009
Energy: -1.7880457235584177
Energy: 0.1262147256383194
Energy: -2.4791782625609518
Energy: -1.805352823295999
Energy: -1.4012310062797957
Energy: -2.2085689562968676
Energy: -1.826863810324866
Energy: -2.9172199314557443
Energy: -1.7926430389049124
Energy: -1.6798607347034835
Energy: -2.3516915402755307
Energy: -1.3483304461169296
Energy: -1.6028667321100918
Energy: -2.660380324507962
Energy: -2.26796404160251
Energy: -1.9863331489912484
Energy: -2.194721403149512
Energy: -2.217500368235663
Energy: -2.96397346812308
Energy: 0.4361508954287992
Energy: -1.3086707372810245
Energy: -1.9407875362376275
Energy: -1.5994836152952723
Energy: -1.8104957102757995
Energy: -1.7836009137405229
Energy: -2.9785089708468453
Energy: -1.6335568409826122
Energy: -1.5597454464928748
Energy: -1.6264147288214277
Energy: -2.1651122827743285
Energy: -3.638603671286162
Energy: 0.3382391738407751
Energy: -1.8754745462892046
Energy: -1.5517824204778103
Energy: -1.6183993501598832
Energy: -1.8679916655984166
Energy: -2.356204170906783
Energy: 0.3344233119063713
Energy: -1.8043838851755392
Energy: -2.4452045344628957
Energy: -1.7757872386554974
Energy: -4.399080145518659
Energy: -1.5487569099809682
Energy: 0.34522172533169637
Energy: -1.6261557630676615
Energy: -1.7593848819534352
Energy: -1.8470122224630485
Energy: -1.9253668694058284
Energy: -2.0286329732070203
Energy: 0.5016544738387494
Energy: -3.9180609064583694
Energy: -4.025613072314898
Energy: -3.8979008623061797
Energy: -2.4576314029591733
Energy: -4.3688588409424405
Energy: 0.5320070574088518
Energy: -1.6293940332520382
Energy: -1.7426922946565135
Energy: -1.6867416996041742
Energy: -1.624262125165664
Energy: -1.8429536933010493
Energy: -2.818189656804216
Energy: -1.5295169691832295
Energy: -1.4682735688800308
Energy: -2.504985581702959
Energy: -1.6969240429990724
Energy: -1.550957303693871
Energy: 0.05047519945283868
Energy: -1.7273938895680678
Energy: -2.2850835069229727
Energy: -2.1592209285305155
Energy: -1.5664769710255992
Energy: -1.5801308602219104
Energy: -2.2568362039934
Energy: -1.7517726019146596
Energy: -1.4918955837821049
Energy: -1.5822427475136118
Energy: -2.1654884030129486
Energy: -1.329181167495478
Energy: 0.15813507109438946
Energy: -1.9289085608355125
Energy: -3.0459509524824524
Energy: -2.133161625690196
Energy: -2.3937598634138944
Energy: -2.451510217319877
Energy: -2.630605465366898
Energy: -1.7202011951066831
Energy: -1.5276818052430308
Energy: -2.450564701196046
Energy: -1.9034868031619478
Energy: -2.9341232785960347
Energy: -2.838919090197977
Energy: -2.83571402484643
Energy: -1.8775315451879486
Energy: -1.7658637894481035
Energy: -1.2531032633293493
Energy: -2.640177380040094

minimum gb energy = -4.399080145518659 eV
minimum distance =  2.34891996116954 Angstroms
sigma value = 41


========================================
theta = 129.5211963586422
========================================

Energy: 0.53190292412916
Energy: -1.9343816069716369
Energy: -1.7810610891045846
Energy: -1.9137973710106342
Energy: -1.8254860326830316
Energy: -1.7804573992423278
Energy: 0.6831043348337494
Energy: -1.8257293703179083
Energy: -1.6658208183980754
Energy: -1.6735504145642284
Energy: -1.4458847459972315
Energy: -1.6803757236081451
Energy: 0.6096763586631724
Energy: -1.8414904626629542
Energy: -2.1525834003366837
Energy: -1.299699816359674
Energy: -1.9840669426248634
Energy: -2.021122271558114
Energy: 0.6666094132495917
Energy: -1.9565518037922822
Energy: -2.0414406611102582
Energy: -1.6507859589771394
Energy: -2.0952128576233497
Energy: -1.559834797868891
Energy: 0.5669773617435654
Energy: -1.4163436937312028
Energy: -1.7273072394282312
Energy: -1.880275173285264
Energy: -1.3535619277064739
Energy: -1.6473339789186603
Energy: 0.46479194661628903
Energy: -1.5782285120420871
Energy: -1.7194774644979407
Energy: -1.940756375626204
Energy: -1.6520794311091556
Energy: -2.0666234076689785
Energy: 0.7929573690863955
Energy: -1.727708986237905
Energy: -1.693060603610633
Energy: -0.5429034088111516
Energy: -1.7286552667599475
Energy: -0.6954452961402201
Energy: 0.7850062154479
Energy: -1.505808143701528
Energy: -1.4733585310582167
Energy: -0.5940337700096876
Energy: -1.9220932998714275
Energy: -1.5038206933487959
Energy: 0.5099176882525813
Energy: -1.70734176376319
Energy: -1.3308267961731173
Energy: -1.8725035536468486
Energy: -1.823584080717711
Energy: -1.3384150765328304
Energy: 0.5311799233056543
Energy: -2.09290454549609
Energy: -1.2409176291378576
Energy: -1.7435811289575902
Energy: -0.8158659082694236
Energy: -1.588998124769252
Energy: 0.5234907933829268
Energy: -1.5451854845625088
Energy: -1.3843538972809717
Energy: -1.6720613046112573
Energy: -2.006241728188179
Energy: -1.291971762137415
Energy: 0.615768840497118
Energy: -1.9020649026175502
Energy: -1.815908036746316
Energy: -1.506107024171922
Energy: -1.8209113803455221
Energy: -1.9841637012927744
Energy: 0.7582220934299603
Energy: -1.6371071281774947
Energy: -1.562442245362533
Energy: -1.4308002764412142
Energy: -1.3930700175703234
Energy: -1.6865962030325978
Energy: 0.45431015749160897
Energy: -1.3588492796709515
Energy: -1.4205489233468127
Energy: -2.3532470973864195
Energy: -1.3744707074376201
Energy: -1.8362034304054209

minimum gb energy = -2.3532470973864195 eV
minimum distance =  2.37869211449668 Angstroms
sigma value = 11


========================================
theta = 135.99657265110037
========================================

Energy: -1.6249382276540902
Energy: -1.2679304484139438
Energy: -0.6236156258890427
Energy: -2.171203351092805
Energy: -1.2954174962640563
Energy: -1.654960306621497
Energy: -1.422332531866457
Energy: -2.2948092868546723
Energy: -1.7036224085418183
Energy: -1.9527148202369524
Energy: -2.206618448507443
Energy: -1.6571495837680148
Energy: 0.9149430830731147
Energy: -3.059769435901763
Energy: -2.001143258886208
Energy: -1.9618189889924609
Energy: -1.8380580578729697
Energy: -1.5407816476211462
Energy: 0.6189892690752791
Energy: -2.2546788886527582
Energy: -1.8692850107329029
Energy: -2.360630833335245
Energy: -1.9404595916959404
Energy: -2.052556828704458
Energy: 0.6287914362460175
Energy: -2.0896458227361294
Energy: -1.5611026172177203
Energy: -2.3860521712490255
Energy: -2.2958072807196155
Energy: -1.9907100532179074
Energy: 0.618617108853893
Energy: -2.2663788982804065
Energy: -1.8206119320988858
Energy: -2.8222168417714233
Energy: -1.579521020556659
Energy: -1.854001971277348
Energy: 0.6892806016473655
Energy: -1.3481180992773107
Energy: -1.8298372756083152
Energy: -1.1137187480071646
Energy: -1.6207971071405176
Energy: -2.0257681255608873
Energy: -0.9727204086216759
Energy: -2.765213404209099
Energy: -1.6719928127664607
Energy: -2.4560881330953084
Energy: -2.623844820281854
Energy: -1.9109227456230986
Energy: 0.6047136429017507
Energy: -2.0058361604505675
Energy: -1.5413896113110037
Energy: -1.607132835535916
Energy: -1.6371558164168833
Energy: -0.8663082198040724
Energy: 0.6044015252798862
Energy: -2.1332951712986046
Energy: -1.6128673084867193
Energy: -2.648122433828552
Energy: -1.9897016665154934
Energy: -1.2580802670204834
Energy: 0.8101617168241362
Energy: -2.530489337870982
Energy: -1.6359802150479608
Energy: -2.084530118173305
Energy: -2.5591179496526237
Energy: -1.6586116410715988
Energy: 0.7417667065615409
Energy: -1.4320461170615941
Energy: -1.5380262992369318
Energy: -1.6807248362885732
Energy: -2.103764222106532
Energy: -1.6318596153099274
Energy: -1.1931673305136203
Energy: -1.4765227255682503
Energy: -1.3284133636692614
Energy: -1.9771162802460933
Energy: -2.19894932926933
Energy: -2.088010232316018
Energy: 0.6113564257045332
Energy: -0.9892483119988678
Energy: -1.4809518702354714
Energy: -2.295999969829164
Energy: -1.0176859693245275
Energy: -1.9100075085831796
Energy: 0.7335782906104804
Energy: -1.5152208136717642
Energy: -1.4510040535075523
Energy: -2.4517376740849537
Energy: -1.4147925314535643
Energy: -1.621082600599013
Energy: 0.900093287322742
Energy: -1.818078055840668
Energy: -1.8858256946728627
Energy: -1.251250004720155
Energy: -2.064608791583142
Energy: -1.1194985502468435
Energy: -1.3995191470824706
Energy: -1.9682977455592572
Energy: -1.6581707748111607
Energy: -2.326252405939222
Energy: -1.5489510161313091
Energy: -1.4103728933486688
Energy: 0.6235881953941018
Energy: -1.3196575167963065
Energy: -1.537940085019452
Energy: -1.2027476742461924
Energy: -1.3366050254541748
Energy: -1.612214028451455
Energy: 0.7998473569017032
Energy: -1.9690698121761299
Energy: -1.3379359916337532
Energy: -1.9128671859453172
Energy: -2.034788552728391
Energy: -1.9153876981441
Energy: 0.6859857332973093
Energy: -2.156228860048125
Energy: -1.3005202424485067
Energy: -2.651687945366757
Energy: -1.0488827508451757
Energy: -1.560079324913387
Energy: -0.9264937434656574
Energy: -1.5467518499001969
Energy: -0.9369089548420785
Energy: -1.5877945091269523
Energy: -1.9178855355659465
Energy: -2.1525903744487382
Energy: 0.6963115960874431
Energy: -1.8675162425887173
Energy: -1.89319980167434
Energy: -2.297616263398041
Energy: -1.687938228835492
Energy: -1.4670851756255325
Energy: 0.5995218622467982
Energy: -2.104361864552898
Energy: -1.9896101213826325
Energy: -1.6014456340904364
Energy: -2.4054089624201622
Energy: -1.6505801627888124
Energy: 0.9351294768826129
Energy: -2.3471946270234527
Energy: -2.1071790416658653
Energy: -0.9590804913802125
Energy: -2.0328537315199444
Energy: -1.6578280716342173
Energy: -1.7331714009356776
Energy: -0.9564610995993735
Energy: -1.3854059987276992
Energy: -2.4646503940595665
Energy: -1.366431912641919
Energy: -1.3650895247594006
Energy: 0.6331833612462147
Energy: -1.645718734917481
Energy: -1.8558982562632351
Energy: -1.7032127092530236
Energy: -1.675931962552555
Energy: -1.8463628768953586
Energy: 0.6372168136866203
Energy: -1.7612798636317593
Energy: -1.3378599673902396
Energy: -2.0097495333092836
Energy: -1.7329088871492655
Energy: -2.5866198537507143
Energy: 0.6527424958646857
Energy: -1.6806201955913953
Energy: -1.0563910230259344
Energy: -2.2632810944305697
Energy: -1.8465870732039342
Energy: -2.0870245136087537
Energy: -2.066403364688555
Energy: -1.6990377935121257
Energy: -1.067212413537838
Energy: -1.493951822338938
Energy: -1.6566477935081234
Energy: -0.6148979012044675
Energy: -1.0814784227133818
Energy: -2.0164995092799
Energy: -2.1166367847017327
Energy: -2.313857493685736
Energy: -1.5998402958779756
Energy: -2.327627453017534
Energy: 0.5830511254651697
Energy: -1.3243835521234917
Energy: -2.3121112645945887
Energy: -1.7386179563457302
Energy: -1.244331990000726
Energy: -1.7725125173263123

minimum gb energy = -3.059769435901763 eV
minimum distance =  2.33456701640814 Angstroms
sigma value = 57


========================================
theta = 141.05755873101862
========================================

Energy: 1.4410567356883321
Energy: -0.34348381483402
Energy: -0.2832802175179958
Energy: -0.34209532561473455
Energy: -1.1396353336310554
Energy: -0.42534121178583384
Energy: 0.7945781269442558
Energy: -0.1636841392967729
Energy: -0.3245566850978549
Energy: -0.1939794635174014
Energy: -0.15683524067314367
Energy: -0.3351040022788402
Energy: 0.9895677324326684
Energy: -0.18882139758433286
Energy: -0.19209451581498477
Energy: -0.5365121627940768
Energy: -0.34767217743744555
Energy: -0.2375662573613466
Energy: 0.7648398325666309
Energy: -0.20347272068478656
Energy: -0.4320753317362517
Energy: -0.24225983124997333
Energy: -0.34462802437939216
Energy: -0.18656195675463652
Energy: 0.7650679116005146
Energy: -0.3003618447434832
Energy: -0.3696537493832481
Energy: -0.2143687340288835
Energy: -0.3862254175126025
Energy: -0.47650613641529005
Energy: 0.7665044523062137
Energy: -0.1758576029377763
Energy: -0.2557899357060893
Energy: -0.241844607781419
Energy: -0.2477449724420878
Energy: -0.187493519746201
Energy: -0.3025465827101228
Energy: -0.24094750486025465
Energy: -0.15918078832817475
Energy: -0.8855811588924872
Energy: -0.3418489741944067
Energy: -0.19059447925059245
Energy: 1.1136249380647176
Energy: -0.2433400128104524
Energy: -0.21745686733099262
Energy: -0.1942959744442966
Energy: -0.2188882706441787
Energy: -0.19959124937167078
Energy: 0.7698939563719537
Energy: -0.5211118719551255
Energy: -0.18474767438370554
Energy: -0.21359302534449592
Energy: -0.3937931573609695
Energy: -0.2212947823493555
Energy: 0.7962295042174916
Energy: -0.6219880277004737
Energy: -0.17695789227504963
Energy: -0.21885741274507284
Energy: -0.6098189533777255
Energy: -0.2174886885640276
Energy: 0.9862144626726034
Energy: -0.21188619065176553
Energy: -0.22630400067148845
Energy: -0.3111360365774427
Energy: -0.1841009724155717
Energy: -0.18665438525778275
Energy: -0.4124898370457848
Energy: -0.23780043863172318
Energy: -0.23581263060913132
Energy: -0.5441710641042126
Energy: -0.23622689140640987
Energy: -0.23200920695460128
Energy: 0.7608768302461506
Energy: -0.2224537624073383
Energy: -0.1798435246581727
Energy: -0.26043394631090305
Energy: -0.16060045715504312
Energy: -0.3261232120735937
Energy: 0.7687476677314898
Energy: -0.7192531452174429
Energy: -0.9697647744912163
Energy: -0.23243175975242503
Energy: -0.9655567792036323
Energy: -0.8818635328959751
Energy: 0.7592711736062903
Energy: -0.2758059471037809
Energy: -0.2541618758558595
Energy: -0.2157268807666134
Energy: -0.574820322848558
Energy: -0.2530292816436777
Energy: 1.1118871322239587
Energy: -0.26856898624921516
Energy: -0.2702217473449345
Energy: -0.3923498673351171
Energy: -0.5753564006928293
Energy: -0.18249150862055294
Energy: 0.7960349252993385
Energy: -0.2721718683598551
Energy: -0.3962455340939342
Energy: -0.15668356938607314
Energy: -0.2799289510487394
Energy: -0.2489709826148494

minimum gb energy = -1.1396353336310554 eV
minimum distance =  2.39642705077947 Angstroms
sigma value = 9


========================================
theta = 148.41366190347208
========================================

Energy: -0.7996300856158646
Energy: -0.9618150176951432
Energy: -0.6882807966250568
Energy: -1.0153185163342784
Energy: -1.3306747735629298
Energy: -0.9130298754001241
Energy: 1.0719771642117346
Energy: -1.1291435886240797
Energy: -1.8816720627188523
Energy: -3.1063224324191534
Energy: -3.0935471511131527
Energy: -1.8630797169575324
Energy: 1.0980257450502344
Energy: -3.2792414048104988
Energy: -0.8749930162854603
Energy: -0.9859664130378231
Energy: -1.5226696438868714
Energy: -0.8054330271191976
Energy: 0.8418344244491845
Energy: -0.7819358783113906
Energy: -3.126536501977402
Energy: -3.1768143089946066
Energy: -0.7959396206996016
Energy: -3.7131510628132274
Energy: 0.8509947897665179
Energy: -0.8859763165760433
Energy: -1.655931602206442
Energy: -2.5323223529303145
Energy: -3.903533132913509
Energy: -2.5765849254189073
Energy: 0.8549099496663002
Energy: -1.5895253312121065
Energy: -2.817312299519042
Energy: -2.9108951992335332
Energy: -1.313228160170787
Energy: -1.2156003854886304
Energy: -3.3255611574493424
Energy: -3.0050410003530343
Energy: -0.7326003860033108
Energy: -2.094196682384851
Energy: -4.0971822584413005
Energy: -0.9873431081832024
Energy: 1.0180984316560973
Energy: -3.0001141759027536
Energy: -0.8874631200226721
Energy: -2.9263986519714296
Energy: -3.145927105552383
Energy: -1.6416889646212522
Energy: 0.8722423822551351
Energy: -1.7093523664860613
Energy: -1.0199272657057965
Energy: -3.5520129812123056
Energy: -1.6860479540994626
Energy: -1.110282324594071
Energy: 0.8710166910228966
Energy: -3.4005646673645624
Energy: -1.579538516046163
Energy: -3.207909774212898
Energy: -3.7730869023503013
Energy: -2.931392458164112
Energy: 1.019308230775604
Energy: -2.3974391607028744
Energy: -2.554543631013365
Energy: -2.6434112053412786
Energy: -3.433805970575926
Energy: -3.0528191469297927
Energy: 0.8999175051997744
Energy: -2.315901699017661
Energy: -3.5836253407183847
Energy: -2.010864525491699
Energy: -3.6471509532426096
Energy: -3.6216883355859344
Energy: 0.8845745875257585
Energy: -1.910854520799419
Energy: -3.2021086239031025
Energy: -3.47787844299196
Energy: -0.9816140575289543
Energy: -3.956557303197402
Energy: 0.8730135089758115
Energy: -1.9019054910419613
Energy: -0.6798172213288802
Energy: -2.8800438014455625
Energy: -2.3071175446410646
Energy: -2.4010590532310627
Energy: 0.9120562779884454
Energy: -0.8805146210503173
Energy: -3.5811063629525037
Energy: -3.2801416689507423
Energy: -3.7122105990982646
Energy: -1.388490878250205
Energy: 0.8260572944775302
Energy: -1.103939103416739
Energy: -2.3020307237006317
Energy: -2.134396948870976
Energy: -3.1333748510343673
Energy: -4.005085092862473
Energy: 0.8689908113428554
Energy: -1.2366580278069295
Energy: -3.4070296004329417
Energy: -3.715877559550764
Energy: -3.918846490704685
Energy: -3.830741431514597
Energy: -1.062988471699238
Energy: -3.028779085654277
Energy: -1.0017913458046341
Energy: -2.0733114650333015
Energy: -3.5652332838282947
Energy: -3.1210119729466412
Energy: 0.8324556037400017
Energy: -3.4157676209158963
Energy: -3.24208055246368
Energy: -1.0032055757449647
Energy: -1.6313315768767536
Energy: -2.706622733749914
Energy: 1.1482968169122878
Energy: -3.87698010878348
Energy: -3.927839537542679
Energy: -1.4792460949066304
Energy: -3.6960583781233027
Energy: -1.6049984321103388
Energy: 0.8927272412866349
Energy: -3.819009231762258
Energy: -2.100801211654524
Energy: -1.1390683955918581
Energy: -3.816301715599422
Energy: -1.1659329914772874

minimum gb energy = -4.0971822584413005 eV
minimum distance =  2.3050019541031 Angstroms
sigma value = 27


========================================
theta = 153.4746479833903
========================================

Energy: 1.6034003299564807
Energy: -1.750070466498365
Energy: -2.649821631390171
Energy: -2.774140201400176
Energy: -2.8415019247648683
Energy: -2.683385382733808
Energy: 0.9771129154011777
Energy: -1.920058306557675
Energy: -1.8736118709948328
Energy: -1.4970253081104283
Energy: -1.816499849666991
Energy: -2.079142050803855
Energy: 1.0894599965220189
Energy: -1.6766064359947606
Energy: -1.4154987528753429
Energy: -1.4390889847643311
Energy: -3.3223612665604834
Energy: -1.3845419560404015
Energy: 1.0258203769580352
Energy: -1.8315288429493517
Energy: -1.2200301667681777
Energy: -1.0417455474856792
Energy: -1.5488334765766674
Energy: -1.8257756708868498
Energy: 0.902250104803146
Energy: -1.2562656474941216
Energy: -1.2905414326037665
Energy: -3.460085083211311
Energy: -1.639118904671175
Energy: -1.3282596823376984
Energy: 0.9928980051183787
Energy: -2.870137911757262
Energy: -1.1641745782067774
Energy: -1.923082384708121
Energy: -1.5351110663280858
Energy: -2.4169534370797905
Energy: 0.9805662894717815
Energy: -2.735776313671559
Energy: -2.586576763158152
Energy: -2.2678970479746243
Energy: -2.505970797498859
Energy: -3.3463802150152477
Energy: 1.1040212866862897
Energy: -3.1994329104906942
Energy: -1.7480833057050793
Energy: -2.2838392059032038
Energy: -1.288700150719155
Energy: -1.8731558839352873
Energy: -1.6286217842241404
Energy: -1.418230357743576
Energy: -1.2517908543851597
Energy: -0.5786996715592004
Energy: -2.008450168486229
Energy: -1.3577353555581622
Energy: 1.1317729272269355
Energy: -1.6842205304031506
Energy: -1.3811242468546063
Energy: -2.447279596510268
Energy: -1.0707027723356841
Energy: -0.5648454458645819
Energy: 1.0962407168372221
Energy: -0.4195580427756323
Energy: -3.3739564456952893
Energy: -1.4187506792007336
Energy: -2.054372169323681
Energy: -1.1771130450944916
Energy: 1.0467088645718516
Energy: -2.529042034812569
Energy: -3.2514259230043754
Energy: -2.152636964157632
Energy: -2.675740424728136
Energy: -2.730417349973218
Energy: 1.0606670840826624
Energy: -2.4385083051707523
Energy: -2.778213394355984
Energy: -2.5098168320205194
Energy: -2.5753981818361957
Energy: -1.8631799523060415
Energy: 1.0605128317300478
Energy: -2.4648816941767486
Energy: -2.2270139494386765
Energy: -2.419174335624313
Energy: -1.1575829566165954
Energy: -2.9387161023201402
Energy: 1.0099347953298485
Energy: -2.7966254729401956
Energy: -1.027013978296179
Energy: -0.7036317144667992
Energy: -0.640009347393161
Energy: -1.5563325995700088
Energy: 0.934614373040435
Energy: -1.553589127033916
Energy: -0.7181352105877755
Energy: -1.2650003502033187
Energy: -0.9135836870553258
Energy: -0.9607893407429385
Energy: 0.892353112125655
Energy: -1.4049334836109033
Energy: -1.2761257921493407
Energy: -2.2360403125892394
Energy: -0.9360315888084739
Energy: -3.097045999997113
Energy: 0.9317125232991641
Energy: -0.5125579764061824
Energy: -1.6775270123098833
Energy: -1.5807834318647767
Energy: -2.2042728789076462
Energy: -1.2722571807281755
Energy: 0.8846981471937198
Energy: -1.344992781354053
Energy: -1.5948702621180697
Energy: -1.7020748806215973
Energy: -2.782959964430248
Energy: -2.9259549726619096
Energy: 1.1695749425600006
Energy: -2.4714494340648354
Energy: -1.871279693742891
Energy: -0.982650119756052
Energy: -2.0006404142178127
Energy: -2.7709425687405096
Energy: 1.2217807274885433
Energy: -1.41965228752486
Energy: -0.6877968090531238
Energy: -2.1237461819840684
Energy: -0.5947935061423103
Energy: -1.547147791967583
Energy: 1.043603317564523
Energy: -1.867829370655448
Energy: -1.9679204084137587
Energy: -1.7721878846974322
Energy: -0.903134736235863
Energy: -2.8739644148940324
Energy: 1.209035542126352
Energy: -2.269515482399311
Energy: -2.0129653707015107
Energy: -2.4537294262538456
Energy: -0.921718405143541
Energy: -1.6567112691879242
Energy: -1.3024565246928275
Energy: -2.362826173499076
Energy: -2.70773009398289
Energy: -1.69361017749414
Energy: -2.1224262299246086
Energy: -2.444838007070735
Energy: -1.3594421557362548
Energy: -2.6058252095873637
Energy: -1.954684400512748
Energy: -2.5988630188028696
Energy: -2.0597139522154597
Energy: -1.754441296281092

minimum gb energy = -3.460085083211311 eV
minimum distance =  2.31360517225097 Angstroms
sigma value = 19


========================================
theta = 157.15649268207542
========================================

Energy: -0.7752939447059547
Energy: -0.13496015877398113
Energy: -0.1801374105020883
Energy: -0.9675514783310529
Energy: -1.4701332225433699
Energy: -0.6848328863039256
Energy: -0.6963918499860293
Energy: -0.7751070138385018
Energy: -0.8147862530799709
Energy: -0.4534840683087134
Energy: -1.2310814718099437
Energy: -0.8553566330139615
Energy: -0.6158141020417728
Energy: -1.3330741146213978
Energy: -0.8332132205313253
Energy: -0.6717086269686595
Energy: -0.7558680876089137
Energy: -0.6094362982400733
Energy: -0.4306650825629421
Energy: -1.3273196741490842
Energy: -0.4201725815792934
Energy: -0.7876314446409785
Energy: -0.8215829101177127
Energy: -0.806697916674173
Energy: -0.6672686173459275
Energy: -0.7289670898736259
Energy: -0.8647189555799256
Energy: -0.5537204410138107
Energy: -0.7416567459217897
Energy: -0.7210137219703617
Energy: -0.3957779053809444
Energy: -0.33623548187975594
Energy: -0.6827105623277466
Energy: -0.733698540774443
Energy: -0.3785493570313456
Energy: -0.8129371983863898
Energy: -0.6592046419871095
Energy: -1.1738298766857347
Energy: -0.468388682182831
Energy: -1.3348298393269085
Energy: -0.6474246168913992
Energy: -0.3591587376336395
Energy: -0.3709686004421219
Energy: -0.6744685035944834
Energy: -0.8838202877697577
Energy: -0.9155082782563719
Energy: -0.23672008634599223
Energy: -1.1620526036218228
Energy: -0.3311876731726637
Energy: -0.609484193870579
Energy: -0.3487485692639761
Energy: -0.6905044488164215
Energy: -1.0610926378088303
Energy: -0.5355368254562315
Energy: -0.4330816690539485
Energy: -0.3594278224022293
Energy: -0.9607869439929646
Energy: -1.2623184743444817
Energy: -1.2320773542158652
Energy: -0.639098764214644
Energy: -0.9523611468100428
Energy: -0.7327796173099038
Energy: -1.2481094073740928
Energy: -0.46823205722102323
Energy: -0.6663561099752002
Energy: -0.8736881777232505
Energy: -0.7547795984620335
Energy: -1.6460170863781578
Energy: -1.0842036033707327
Energy: -0.34960921760251085
Energy: -1.2641408394309654
Energy: -0.8041872495430826
Energy: 0.07827995538744423
Energy: -0.450697460284407
Energy: -0.5493762975219612
Energy: -1.4420202837948202
Energy: -1.5026476923444887
Energy: -0.5883450274809013
Energy: -0.39251206323494675
Energy: -0.7264957235769367
Energy: -0.5519642311243996
Energy: -0.6292514938818029
Energy: -0.9532505481500664
Energy: -0.26759661189177486
Energy: -0.560021914118341
Energy: -1.6895050497923807
Energy: -0.8854983141606029
Energy: -1.670102430609544
Energy: -2.020361470810409
Energy: -0.6717546633723418
Energy: 0.9979517864915696
Energy: -1.760136238882309
Energy: -1.2795728536002868
Energy: -0.3694232812245094
Energy: -1.2627673231472467
Energy: -1.2302288046918144
Energy: -0.02542937309714451
Energy: -1.0666290357778998
Energy: -1.8214858165027246
Energy: -0.6159222209672395
Energy: -0.37890039047530344
Energy: -0.820781450735906
Energy: -0.7518878406913586
Energy: -0.7806532497876275
Energy: -0.5046334958548
Energy: -0.5401883233635524
Energy: -0.2654558761079228
Energy: -0.7907085690111779
Energy: -0.7985877216022081
Energy: -1.2060194290365123
Energy: -0.7500430411736464
Energy: -0.8945049349490961
Energy: -1.0860145960821543
Energy: -0.9904671031983842
Energy: -0.38118892935634785
Energy: -0.49047957810913
Energy: -0.678366439107173
Energy: -0.34389692759268886
Energy: -0.93659107147681
Energy: -0.6095098277612263
Energy: -0.3621627012330312
Energy: -0.9438366908360242
Energy: -0.5773540216945848
Energy: -0.21107147550791314
Energy: -0.9435350245876494
Energy: -1.0057742737196955
Energy: -0.4436094164769002
Energy: -0.827048695235603
Energy: -0.9277225821577804
Energy: -1.52839196190084
Energy: -1.5087218728617646
Energy: -0.8928054244987281
Energy: -0.9900838549612974
Energy: -0.4792309538895998
Energy: -0.35433768647584146
Energy: -0.919682249684437
Energy: -0.49106860550450954
Energy: -0.2336172611845236
Energy: -0.10344466590880398
Energy: -0.628826205077502
Energy: -1.7603273471386103
Energy: -0.18229925817960801
Energy: -1.4075851853036327
Energy: -0.9382347099765024
Energy: -0.7492783886395573
Energy: -0.7966100796462803
Energy: -0.9518465852536715
Energy: -1.5837042955290146
Energy: -0.35255266760921117
Energy: -0.6068651530032645
Energy: -0.14754522743367798
Energy: -0.8649572865550545
Energy: -0.8602512233990811
Energy: -1.3251567668175177
Energy: -0.8710248877338899
Energy: -0.880706003354428
Energy: 0.9004922407434748
Energy: -0.7083532089025771
Energy: -0.6765499443551307
Energy: -0.6316426660049895
Energy: -0.5168106155589731
Energy: -0.5584913899052194
Energy: -1.1057544666467471
Energy: -1.3739623627148667
Energy: -0.8929800146398839
Energy: -0.23607521984943441
Energy: -1.1859887007006638
Energy: -0.6273794302984906
Energy: -0.6823874689870949
Energy: -0.4396945846321146
Energy: -0.8476911344711773
Energy: -1.3523558909253666
Energy: -0.31618361666514105
Energy: -0.496524588233701

minimum gb energy = -2.020361470810409 eV
minimum distance =  2.32897630383878 Angstroms
sigma value = 101


========================================
theta = 159.95002427584853
========================================

Energy: -0.33288181216706736
Energy: -1.1496758902446231
Energy: -0.2013660133041671
Energy: -2.722656656026607
Energy: 0.0297562237918837
Energy: -2.1310744244159787
Energy: -0.37205993477331195
Energy: -1.0090600555553837
Energy: -0.3839330896498854
Energy: -2.234970525885947
Energy: -1.163784015099126
Energy: -0.26942252777539893
Energy: 0.877002403580089
Energy: -0.39577668101893937
Energy: -1.0740123789665181
Energy: -0.22358189239862036
Energy: -0.3715712478696854
Energy: -1.1377478770585419
Energy: -1.0952716579990507
Energy: -0.35354165292373335
Energy: -0.35608410509479516
Energy: -0.36472371803223763
Energy: -0.34281552229260814
Energy: -0.4451104420173569
Energy: -0.9224282772283477
Energy: -0.475575226964489
Energy: -1.6436379455419634
Energy: -3.403033031897207
Energy: -1.9350370544302051
Energy: -0.42698747564010353
Energy: -1.041953532941038
Energy: -0.325990626697787
Energy: -0.9370174626395559
Energy: -1.0429895053355518
Energy: -1.3150916366346381
Energy: -0.3397920402004794
Energy: -0.7242054130351023
Energy: -1.354612962904562
Energy: -0.3390087411426813
Energy: -1.0837485792756651
Energy: -1.5442799596999046
Energy: -0.28583073553394645
Energy: -1.1269325901932372
Energy: -0.19557615637128825
Energy: -0.3339011856091704
Energy: -0.49523443531400413
Energy: -0.37751167169013067
Energy: -1.7441649784076079
Energy: -1.1374130583446107
Energy: -1.6260176456377247
Energy: -0.3845812544645145
Energy: -0.9163094725334077
Energy: -0.2806767128539463
Energy: -1.8736274576947878
Energy: -1.1523697407086058
Energy: -0.3690458873279302
Energy: -0.3569701498637582
Energy: -0.3831147412050835
Energy: -1.1843928923581433
Energy: -0.34851796597585777
Energy: -1.1056713645658678
Energy: -0.1241391543790231
Energy: -0.16931684778565095
Energy: -1.800097536268647
Energy: -0.5727468069708453
Energy: -2.6671030862907465
Energy: -0.5594946136075182
Energy: -1.064481264950416
Energy: -0.49679889680631506
Energy: -0.6414885090142345
Energy: -0.3005317104485578
Energy: -0.4723584006688371
Energy: -0.8537971457749837
Energy: -1.3372662074685315
Energy: -1.237282596031614
Energy: -2.216933144874988
Energy: -1.212631955285531
Energy: -0.3924455196095793
Energy: -1.0286969122322758
Energy: -0.5521370781439915
Energy: -0.29834587888790565
Energy: -2.2926133299682037
Energy: -1.0592972188329646
Energy: -0.40130645668852905
Energy: 0.9690441894555905
Energy: -2.1847778386466006
Energy: -0.5574971292251798
Energy: -0.32767027332931964
Energy: -0.4343797438879649
Energy: -0.6287582015539134
Energy: -0.6635717134521362
Energy: -1.4102767635855056
Energy: -0.427778582786968
Energy: -3.072764653341525
Energy: -0.3980374096592089
Energy: -0.4766788485332982
Energy: -1.6789862210682893
Energy: -1.7164036511704364
Energy: -2.924612143704405
Energy: -2.8824035777733945
Energy: -0.3873329442923412
Energy: -2.8103551837451044
Energy: -0.33288274771176224
Energy: -0.5563470636875529
Energy: -0.3798319675057909
Energy: -0.40906915808805866
Energy: -1.129087638704743
Energy: -0.40154370818616614
Energy: 0.8713637373522688
Energy: -0.28347303387316247
Energy: -2.6471340783247297
Energy: -0.45683116589601136
Energy: -0.22358903072610595
Energy: -0.4076210847700753
Energy: -0.6486845512155602
Energy: -0.3713455925427516
Energy: -0.3477289972861597
Energy: -1.1985529118662084
Energy: -0.42601318887770023
Energy: -0.30766023704575285
Energy: -0.9538471109980006
Energy: -0.4402901432494228
Energy: -0.2898570382937577
Energy: -0.3656932988760792
Energy: -0.42604169578760004
Energy: -2.4177851208723014
Energy: -1.0445142405263577
Energy: -2.3737220123788294
Energy: -1.9202679288210418
Energy: -0.31671238462996026
Energy: -2.8739581721109153
Energy: -1.1063104327766886
Energy: -1.0259408242849823
Energy: -0.2824955227920972
Energy: -0.3115520972265093
Energy: -0.36628170416683364
Energy: -3.056346124629222
Energy: -0.7827708576067339
Energy: -1.1283112478736084
Energy: -0.3351151047457006
Energy: -0.41567149823631283
Energy: -1.146393076712397
Energy: -0.8394278880218362
Energy: -0.4749596132155321
Energy: -1.238203874263056
Energy: -1.1569769121149718
Energy: -1.8768388399258369
Energy: -0.3693700485010778
Energy: -0.41322317333817704
Energy: -1.9485644355002607
Energy: -1.1505642984934679
Energy: -1.6024436348057094
Energy: -0.4040017302248044
Energy: -0.4281043160060578
Energy: -0.4658002192309388
Energy: -0.5565759394662134
Energy: -0.7673015541975816
Energy: -0.5647966795830112
Energy: -0.7504647898089654
Energy: -1.3413738260444412
Energy: -0.5698581742495094
Energy: -0.37556965507153256
Energy: -0.6851517692057209
Energy: -0.2739606013485044
Energy: -0.5961871782309026
Energy: -2.223998574992981
Energy: -0.39653407921680706
Energy: -0.29985236580355173
Energy: -1.0362714748421868
Energy: -1.274620734869095
Energy: -1.2944453427586546
Energy: -1.7395186774730562
Energy: -1.1089663509807375
Energy: -0.29664443274577534
Energy: -1.0700131158084376
Energy: -1.3282909199109227
Energy: -1.0831831902426496
Energy: -2.90473158428669
Energy: -1.1365724170711093
Energy: -1.118797914937534
Energy: 0.8555949717143022
Energy: -1.1145926149052168
Energy: -0.5107965495592667
Energy: -0.282922711906943
Energy: -0.40034240311546837
Energy: -0.5751446875219538
Energy: -0.7449653077301782
Energy: -0.39207010279653404
Energy: -1.0401260494760078
Energy: -0.4599010651635931
Energy: -0.43272547736344946
Energy: -2.2163668475271847
Energy: -0.8760649062003499
Energy: -0.5188541948104161
Energy: -3.0356300720482388
Energy: -2.3990358651776567
Energy: -1.0819627240006968
Energy: -2.3424198621224854

minimum gb energy = -3.403033031897207 eV
minimum distance =  2.29079154584378 Angstroms
sigma value = 33


========================================
theta = 180.0
========================================

Energy: 0.018174705277263642
Energy: -3.186452592339968
Energy: -3.1474687342545407
Energy: 0.019203518934444254
Energy: -1.9853700577073394
Energy: -3.210474748456735
Energy: 0.01898929691286558
Energy: -3.418345357690233
Energy: -3.4494615718927726
Energy: -3.44368275023948
Energy: -3.4722843936035375
Energy: -3.5372877111294327
Energy: 1.3315932686740848
Energy: -2.023486161440623
Energy: -2.1163936253392985
Energy: -1.9590703621804275
Energy: -2.072043275299195
Energy: -2.052002656032858
Energy: 0.39761998179862834
Energy: -3.342155149102694
Energy: -3.5250924207044028
Energy: -3.5669974025811806
Energy: -3.3906085884344677
Energy: -3.712170753618451

minimum gb energy = -3.712170753618451 eV
minimum distance =  2.42451437758863 Angstroms
sigma value = 1