Model name: model_name=SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000
a1: a1=[1, 0, 0]
a2: a2=[0, 1, 0]
a3: a3=[0, 0, 1]
Species: species=Mo
Lattice type: short_name=bcc
Lattice constant (meters) and cohesive energy (J): a=2.459976688027382
cohesive_energy=12.679847835460636
mass=95.95
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=90.0
Max. denominator: max_denominator=8
Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[1.0283170181170498e-18, 1.2775019478264358e-18, 1.4211819440102879e-18, 1.523428050262266e-18, 1.6017648746050619e-18, 1.6629952590266398e-18, 1.71170142870024e-18, 1.7517878880829197e-18, 1.78612253334954e-18, 1.81669206352626e-18, 1.84463402402322e-18, 1.87058928549402e-18, 1.89479817443376e-18, 1.91735682144048e-18, 1.93816909591614e-18, 1.95715488902904e-18, 1.97418602664846e-18, 1.98915035641002e-18, 2.0019517477156798e-18, 2.01251009173374e-18, 2.0207452796325e-18, 2.02665731141196e-18, 2.0301981217731e-18, 2.03138373248226e-18, 2.03006994764238e-18, 2.02576009249692e-18, 2.0177972746259398e-18, 2.0053643839461e-18, 1.98748409271066e-18, 1.9629868119768e-18, 1.9304626263065996e-18, 1.88818118493534e-18, 1.83413976707052e-18, 1.7659190859948e-18, 1.6807473761313598e-18, 1.5752953144347479e-18, 1.4456519877413699e-18, 1.286993242206252e-18, 1.0931458912585919e-18, 8.559228122986499e-19, 5.64132801537936e-19, 2.0228761745557198e-19, -2.51291791983096e-19, -8.27527435814268e-19, -1.5712370010208257e-18, -2.54879065466622e-18, -3.8626716251442595e-18, -5.6813984529957e-18, -8.295846306123239e-18, -1.22194807521912e-17, -1.8392186670003e-17, -2.87600318862804e-17, -4.8016432632662994e-17, -8.961775002279e-17]
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: 0.0528062371672986
Energy: -2.563923235347642
Energy: -0.7166282664966243
Energy: 0.05316804293574521
Energy: -2.5750663888599234
Energy: 1.0791021724339214
Energy: -2.509999470130612
Energy: 1.079102172435276
Energy: -0.7164511813500309
Energy: -2.5100046257473987
Energy: -1.199831733782953
Energy: -2.510001516603765
Energy: 0.05316804292912332
Energy: 1.0791021724286542
Energy: -2.5099961539051696
Energy: 1.0791021724366305

minimum gb energy = -2.5750663888599234 eV
minimum distance =  2.09466510998882 Angstroms
sigma value = 1


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

Energy: 5.768408562857865
Energy: 2.8357146933184763
Energy: 2.833666042512523
Energy: 3.092312010672545
Energy: 6.299639607823724
Energy: 2.8366492235855882
Energy: 2.838235872723459
Energy: 2.8366492236299408
Energy: 6.257875113274443
Energy: 2.8258199005948375
Energy: 2.8421349791232506
Energy: 2.825819900598123
Energy: 6.290199085213912
Energy: 2.8362411825614346
Energy: 2.8279941509560222
Energy: 2.8362411825170817
Energy: 5.071103463299237
Energy: 2.830391088071485
Energy: 3.6561753554414973
Energy: 2.8303910880813405
Energy: 6.243640904259133
Energy: 2.838496595781606
Energy: 3.908512274235462
Energy: 2.8384965957881767
Energy: 5.170944671942042
Energy: 2.8346361878472908
Energy: 3.9856421701249403
Energy: 2.8346361878653608
Energy: 5.238218862281205
Energy: 2.831046605341923
Energy: 3.906452317933581
Energy: 2.831046605341923
Energy: 4.523301335455575
Energy: 2.851223596745172
Energy: 3.9191888120859173
Energy: 2.851223599157237
Energy: 5.263589212200018
Energy: 3.13770583398492
Energy: 5.252544676546622
Energy: 3.137705833883223
Energy: 4.9201118246632305
Energy: 2.843997420651338
Energy: 4.905626662265006
Energy: 2.843997420613556
Energy: 3.9007546225557546
Energy: 2.830822113930494
Energy: 5.254689853692292
Energy: 2.830822113925566
Energy: 3.983938418052497
Energy: 2.813449403738475
Energy: 5.216093483725145
Energy: 2.813449239104091
Energy: 3.87121507090742
Energy: 2.8378725201262323
Energy: 6.313776232444587
Energy: 2.8378725201640145
Energy: 3.8584385945459037
Energy: 2.834692881724665
Energy: 5.46515817319648
Energy: 2.834692881729593
Energy: 2.829686113816003
Energy: 2.837373261635434
Energy: 6.236172415342078
Energy: 2.8373732616452902
Energy: 2.8390339885473277
Energy: 2.826276892119971
Energy: 6.2849940557578945
Energy: 2.8262768921166854
Energy: 2.83043506399927
Energy: 2.8452574516792777
Energy: 6.296355090131411
Energy: 2.8452574516989895
Energy: 2.834257928441075
Energy: 2.840084614969495
Energy: 5.775409799071971
Energy: 2.840084614957996
Energy: 3.190856918706062
Energy: 2.837427303283971
Energy: 6.242721076306167
Energy: 2.837427303251118
Energy: 3.2587717336324613
Energy: 2.831639097592284
Energy: 5.90384992591172
Energy: 2.8316390975594303
Energy: 3.2495462253494916
Energy: 2.8343449700760663
Energy: 5.882179599853723
Energy: 2.834344970025143
Energy: 3.1876396492575245
Energy: 2.8407001157696232
Energy: 5.218370622224027
Energy: 2.8407001157187
Energy: 4.491376027732315
Energy: 2.8426958077621887
Energy: 5.905588837665558
Energy: 2.8426958077572606
Energy: 4.613211708993344
Energy: 3.1473533574495267
Energy: 4.956721958447479
Energy: 3.147353357444599
Energy: 4.599842458241762
Energy: 3.13279701582324
Energy: 4.5272546412621395
Energy: 3.1327972054713062
Energy: 4.483738199561012
Energy: 3.127630727929259
Energy: 4.559391799877506
Energy: 3.1276307276222255
Energy: 5.88797511585148
Energy: 2.83544912540197
Energy: 4.547718928811474
Energy: 2.8354491253921132
Energy: 5.530302511780913
Energy: 2.829273297132387
Energy: 4.512949914759996
Energy: 2.8292732971225307
Energy: 5.494971119168656
Energy: 2.8372074049215192
Energy: 3.187464612532418
Energy: 2.837207398452159
Energy: 5.894692591463603
Energy: 2.830931626682021
Energy: 3.260479398374697
Energy: 2.8309316256640016
Energy: 6.279180712925079
Energy: 2.834208105929372
Energy: 3.2256720998912343
Energy: 2.8342081059145876
Energy: 6.1054521901057175
Energy: 2.83236765363871
Energy: 3.1784913879340717
Energy: 2.832367662922445

minimum gb energy = 2.813449239104091 eV
minimum distance =  2.03177016467365 Angstroms
sigma value = 1


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

Energy: 9.19295044169502
Energy: 2.9089692681219375
Energy: 2.900887873619746
Energy: 2.9854217403239685
Energy: 6.0279823178831835
Energy: 2.926394118027759
Energy: 2.936804203425435
Energy: 2.9263941153805932
Energy: 6.027607695324328
Energy: 2.9311136916077527
Energy: 2.9099135407549084
Energy: 2.931113691658152
Energy: 6.035337933167803
Energy: 2.9319303851077105
Energy: 2.938392822685184
Energy: 2.931930385384738
Energy: 5.094211472674131
Energy: 2.9257156929180743
Energy: 3.119037124839775
Energy: 2.9257156929030903
Energy: 5.99380259464137
Energy: 2.927761932995026
Energy: 3.687736300153521
Energy: 2.9277619356066054
Energy: 5.243059123318925
Energy: 3.3123666512586496
Energy: 3.775645709320779
Energy: 3.312366651333568
Energy: 5.231561275025269
Energy: 2.934110538665509
Energy: 3.779073575744644
Energy: 2.9341105386617627
Energy: 5.279860871890188
Energy: 2.9304598582121444
Energy: 4.664120323414498
Energy: 2.9304598581690664
Energy: 5.179618503625884
Energy: 3.263735438650982
Energy: 5.237595751498939
Energy: 3.2637353256665445
Energy: 4.65996443807948
Energy: 2.9300738659185237
Energy: 4.464698852914711
Energy: 2.930073866184313
Energy: 3.787879891042111
Energy: 2.932832519948985
Energy: 4.420614463913734
Energy: 2.932832519982698
Energy: 3.804084111902129
Energy: 3.3059169280214213
Energy: 5.263482467675737
Energy: 3.3059169285288217
Energy: 3.694948830965156
Energy: 2.9093896769590573
Energy: 5.992029820462864
Energy: 2.9093897071601047
Energy: 3.693515803538626
Energy: 2.9329251522877655
Energy: 5.843206582304892
Energy: 2.9329251527651983
Energy: 2.9260594873192787
Energy: 2.9243685630559257
Energy: 5.864566666962014
Energy: 2.92436856196825
Energy: 2.88618331973659
Energy: 2.931287599099342
Energy: 6.082351013679739
Energy: 2.931287598921411
Energy: 2.9281762380528202
Energy: 2.930600622278795
Energy: 6.059989166994667
Energy: 2.930600621683536
Energy: 2.929232155737965
Energy: 2.9322887313188217
Energy: 5.087757529543134
Energy: 2.9322887308696535
Energy: 3.7037033618061144
Energy: 2.925403833643984
Energy: 6.071604365730181
Energy: 2.9254038343834607
Energy: 3.7771024526393444
Energy: 2.92597791057315
Energy: 6.007787550934434
Energy: 2.9259779101050816
Energy: 3.778972886291155
Energy: 2.9058737871996754
Energy: 5.229606125923682
Energy: 2.9058738010964857
Energy: 3.688029761790881
Energy: 2.9261172346721707
Energy: 5.2608026608664655
Energy: 2.926117231334225
Energy: 5.280724197339974
Energy: 3.311367225952677
Energy: 5.203844894183967
Energy: 3.3113672259845175
Energy: 4.42432012555751
Energy: 3.2122580262261984
Energy: 5.296233967524675
Energy: 3.2122580263028193
Energy: 4.416949744606507
Energy: 2.9318173897475917
Energy: 3.68632239096825
Energy: 2.9318173888788817
Energy: 5.267568439282413
Energy: 2.9019131576627397
Energy: 3.806265258851228
Energy: 2.9019132568796002
Energy: 6.018856661455423
Energy: 2.894348331449276
Energy: 3.741221128841167
Energy: 2.894354642976013
Energy: 5.769698809697468
Energy: 2.94263922486032
Energy: 3.718510217380981
Energy: 2.94263922486032

minimum gb energy = 2.88618331973659 eV
minimum distance =  2.04028338555776 Angstroms
sigma value = 25


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

Energy: 5.948900138267274
Energy: 2.9427629179962294
Energy: 2.9381935315743357
Energy: 3.0354246629234813
Energy: 5.418287074174557
Energy: 2.9420855402721924
Energy: 2.8228166822919154
Energy: 2.942085540198166
Energy: 5.4633139288674215
Energy: 2.942150660736398
Energy: 2.8755489823544664
Energy: 2.942150660793007
Energy: 5.567514358224665
Energy: 2.9346246030719474
Energy: 2.942330255732022
Energy: 2.934624603478997
Energy: 5.000039230237712
Energy: 2.943169709168099
Energy: 3.7651097694107087
Energy: 2.9431697091789855
Energy: 5.525203222454508
Energy: 2.901852262593938
Energy: 4.221291806133197
Energy: 2.9018522637582804
Energy: 5.218086289231306
Energy: 3.202915974602891
Energy: 4.418206532555696
Energy: 3.202915988513834
Energy: 4.36469969780874
Energy: 3.1695329688622373
Energy: 4.439264101159408
Energy: 3.169590857427675
Energy: 4.427809232442269
Energy: 3.2090805793606174
Energy: 4.416876762420403
Energy: 3.2090805272426297
Energy: 4.251828473557932
Energy: 2.9054146834719417
Energy: 5.471375184785043
Energy: 2.9054146805665795
Energy: 3.769374832407575
Energy: 2.9481549589582827
Energy: 5.465154180700563
Energy: 2.948154958927801
Energy: 2.9421743910801674
Energy: 2.89356417750246
Energy: 5.550984470876991
Energy: 2.8935641572629
Energy: 2.8924450669651938
Energy: 2.9424515930401527
Energy: 5.505085887901818
Energy: 2.9424515929878985
Energy: 2.9439527800873937
Energy: 2.8637534102225644
Energy: 5.468548289591828
Energy: 2.8637531385509383
Energy: 2.888780790898957
Energy: 2.943639800432753
Energy: 4.885049024127033
Energy: 2.943639800465412
Energy: 3.359972534071904
Energy: 2.908407890392055
Energy: 5.399582980811509
Energy: 2.908407884587862
Energy: 3.5387707425742287
Energy: 2.8894029915557993
Energy: 5.44699753282847
Energy: 2.8894030283744416
Energy: 3.517655043611766
Energy: 2.8033501033127166
Energy: 5.0771775593790025
Energy: 2.8033524494342954
Energy: 3.338173424500923
Energy: 2.943559574415475
Energy: 4.36485592794355
Energy: 2.943559574456843
Energy: 5.083115635403001
Energy: 3.2354522911414807
Energy: 5.126379113961771
Energy: 3.1986627584198026
Energy: 4.750196677929912
Energy: 2.8883659187390447
Energy: 5.152256820565619
Energy: 2.8883659254594707
Energy: 4.724999349865418
Energy: 2.9055687508036754
Energy: 3.4843017726855603
Energy: 2.9055688649287896
Energy: 5.191702257163337
Energy: 2.940956599333722
Energy: 3.5146401389171507
Energy: 2.940956599320659
Energy: 5.437664646881921
Energy: 2.949141496243186
Energy: 3.3497869768161954
Energy: 2.9491414962344766
Energy: 5.1687726805502425
Energy: 2.9458623107907824
Energy: 3.337250455552721
Energy: 2.9458623108103774

minimum gb energy = 2.8033501033127166 eV
minimum distance =  2.0421363254692 Angstroms
sigma value = 9


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

Energy: 7.857133861872539
Energy: 2.5091841683954175
Energy: 2.551470504145013
Energy: 2.0837713671716918
Energy: 5.040012577217125
Energy: -0.676483302894738
Energy: 2.617915145006807
Energy: -0.7505728410237308
Energy: 4.507528884990083
Energy: 2.587110012196344
Energy: 2.7649055335421813
Energy: 2.5877062244866504
Energy: 5.099465978518724
Energy: 2.611399178737162
Energy: 2.6216985552395013
Energy: 2.6102780025635886
Energy: 2.450416470683231
Energy: 3.202564040137496
Energy: 2.637989463837056
Energy: 3.202564059375139
Energy: 5.079025425567001
Energy: 2.8503921087842805
Energy: 3.8784344140614855
Energy: 2.850392306973043
Energy: 5.009310216355514
Energy: -0.7272015963654664
Energy: 2.5713659881310464
Energy: -0.6319362217011228
Energy: 4.096615327599189
Energy: -0.48257442229531916
Energy: 3.894022741095358
Energy: -0.6382433852990889
Energy: 3.9845913191093842
Energy: 2.7166655980986034
Energy: 4.6591313460101755
Energy: 2.596601823937193
Energy: 3.80729341452027
Energy: 3.1721298579444226
Energy: 5.077946022857624
Energy: 3.172129848135997
Energy: 3.855613722016202
Energy: 3.1762980224074964
Energy: 4.685558781113635
Energy: 3.1762980260110423
Energy: 2.505230157389997
Energy: 2.7367826020398476
Energy: 4.801765964731226
Energy: 2.736782019423594
Energy: 2.6900558528487477
Energy: -0.7534017885209974
Energy: 4.963784881313953
Energy: 2.5135140803792257
Energy: 2.5975655601221628
Energy: 2.7051034698041034
Energy: 5.112811488397978
Energy: 2.7050745052341134
Energy: 2.736677318068216
Energy: 3.1768921666508048
Energy: 3.03138931658257
Energy: 3.1768921474287457
Energy: 3.821298786772299
Energy: 2.656458090596228
Energy: 5.129523134419593
Energy: -0.6407094941292945
Energy: 2.418392399504381
Energy: 2.6420159040667706
Energy: 4.749001109748372
Energy: 2.8132364710940267
Energy: 2.38460668145221
Energy: -0.604070521196327
Energy: 3.7290818593343524
Energy: -0.7271629774520982
Energy: 3.7757828315580184
Energy: 2.984142853000219
Energy: 4.054262881086047
Energy: 2.9841400203638666
Energy: 4.992378592258294
Energy: -0.6110747741585355
Energy: 3.4540242606932923
Energy: -0.5486138132486572
Energy: 0.7293417576865623
Energy: 2.729555466116848
Energy: 3.8182616026717255
Energy: 2.7295566149570756

minimum gb energy = -0.7534017885209974 eV
minimum distance =  2.05102085194284 Angstroms
sigma value = 25


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

Energy: 3.8308601819275374
Energy: 3.188713185915218
Energy: 3.1693537407084653
Energy: 3.0056980317322046
Energy: 3.838474696506588
Energy: 3.383720568683822
Energy: 3.4186496941031326
Energy: 3.3837205686966705
Energy: 3.7661129829121918
Energy: 3.2279962532961264
Energy: 3.179332282109944
Energy: 3.2279962557684136
Energy: 3.597797575754957
Energy: 3.1823350935524397
Energy: 3.1207621427864924
Energy: 3.182335068772478
Energy: 3.375692007949563
Energy: 3.3400264047531913
Energy: 3.641389562992424
Energy: 3.299670037127667
Energy: 3.8110166701407557
Energy: 3.425370761072647
Energy: 3.852247863648778
Energy: 3.425379297830179
Energy: 3.4614307997914335
Energy: 3.4050597619828675
Energy: 3.8577858323183025
Energy: 3.405059857095631
Energy: 3.149338658109885
Energy: 3.2289328455101383
Energy: 3.850579257449742
Energy: 3.228932848605279
Energy: 3.1709320676893706
Energy: 3.1246391027962876
Energy: 3.658549287597424
Energy: 3.124699588721215
Energy: 3.33648813573022
Energy: 3.1654577229384255
Energy: 3.795555107325879
Energy: 3.165465837519414
Energy: 3.518906981611919
Energy: 3.053892085740879
Energy: 3.68479430915279
Energy: 3.053905438799529
Energy: 3.6593901008512395
Energy: 3.139825793700029
Energy: 3.5779912870224138
Energy: 3.139862747194493
Energy: 3.6489515910796517
Energy: 3.098117363974797
Energy: 3.727893366469854
Energy: 3.0981171444296027
Energy: 3.690344878427093
Energy: 3.2295558308850323
Energy: 3.7610911228234136
Energy: 3.2295558309300016
Energy: 3.7753340139544322
Energy: 3.5068836244885664
Energy: 3.655198762540765
Energy: 3.506883624401986
Energy: 3.659520783158848
Energy: 3.0114191393482868
Energy: 3.673183887022504
Energy: 3.011417825499607
Energy: 3.494880993623931
Energy: 3.1515919916097417
Energy: 3.626245271161341
Energy: 3.151592057707695

minimum gb energy = 3.0056980317322046 eV
minimum distance =  2.03822107227472 Angstroms
sigma value = 17


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

Energy: 4.564003630180324
Energy: 3.7515314761370853
Energy: 4.013502907617467
Energy: 4.059196328572294
Energy: 4.282147514635034
Energy: 3.527041448174841
Energy: 3.504827853317981
Energy: 3.5270415240081032
Energy: 4.276801847065917
Energy: 3.875053836881635
Energy: 3.8586553028506683
Energy: 3.8750538385398947
Energy: 4.135127084498986
Energy: 3.865541222609823
Energy: 3.995970240238337
Energy: 3.865541222718974
Energy: 4.189836568352433
Energy: 4.041125084898265
Energy: 4.005392157499041
Energy: 4.041125085156423
Energy: 4.273628725019718
Energy: 3.7970533247706846
Energy: 4.204050472064806
Energy: 3.7970533536719033
Energy: 4.033903727734776
Energy: 3.780887312756642
Energy: 3.9015487889039493
Energy: 3.780887314413082
Energy: 3.7904682630551707
Energy: 3.792666123914692
Energy: 4.086773395187179
Energy: 3.792666120948942
Energy: 3.8796537591119296
Energy: 3.8279667271103275
Energy: 4.184362530379481
Energy: 3.8279667269267557
Energy: 3.964418674042878
Energy: 3.8169272126473874
Energy: 4.1284211085345275
Energy: 3.8169271157811653
Energy: 3.8380282010281723
Energy: 3.7875121571191284
Energy: 4.036756810524798
Energy: 3.787512157122767
Energy: 4.12474469123221
Energy: 3.8231331013214747
Energy: 4.1449777846638245
Energy: 3.823133086807277
Energy: 4.0279052081533955
Energy: 3.8537360489106076
Energy: 4.1774823513592505
Energy: 3.853736046343091
Energy: 3.9567060131057366
Energy: 3.793224727762586
Energy: 3.974918914487222
Energy: 3.793224868589645
Energy: 4.064269756291874
Energy: 3.8281352972889793
Energy: 3.844571388813756
Energy: 3.828135297321725
Energy: 4.1592379787726745
Energy: 3.813514321488691
Energy: 3.795520118122983
Energy: 3.8135143215196163
Energy: 3.953877218444116
Energy: 3.869514854578831
Energy: 3.8712036534170484
Energy: 3.8695148528530963
Energy: 3.951857690952324
Energy: 3.7054713610726377
Energy: 3.969843697175516
Energy: 3.705477961344342
Energy: 4.1625016642528285
Energy: 3.781323475975292
Energy: 4.189797627079906
Energy: 3.7813234754733656
Energy: 3.967316572561913
Energy: 3.9546000227183544
Energy: 4.143930470923664
Energy: 3.9545979610854536
Energy: 3.9935160566954004
Energy: 3.871594148993269
Energy: 4.091428491079623
Energy: 3.8715941484931604
Energy: 3.85122430774574
Energy: 3.875814379229334
Energy: 4.183212728869937
Energy: 3.8758143800730993
Energy: 3.688610150148349
Energy: 3.473257775436485
Energy: 4.0072103191306345
Energy: 3.4732584049094037
Energy: 4.011208188801696
Energy: 3.867880689225656
Energy: 3.8406772052570926
Energy: 3.8678806894366806
Energy: 4.04593735112116
Energy: 3.740940991785957
Energy: 4.224302787996434
Energy: 3.740940991816883
Energy: 4.049707554109647
Energy: 3.8662863913536594
Energy: 4.310151199767092
Energy: 3.866286391124609
Energy: 4.05365091873018
Energy: 3.828749647787745
Energy: 4.070207139998656
Energy: 3.8287496476967866
Energy: 4.268607369856643
Energy: 3.862012490821042
Energy: 4.0331768889368576
Energy: 3.8620124906846036
Energy: 4.255600699328372
Energy: 3.6149554897748315
Energy: 3.7688224370817602
Energy: 3.6149554243027575
Energy: 3.884886832167103
Energy: 3.854454726183784
Energy: 3.996174530651518
Energy: 3.8544547261528583

minimum gb energy = 3.473257775436485 eV
minimum distance =  2.02672423259736 Angstroms
sigma value = 53


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

Energy: 4.4675395972436736
Energy: -2.293519812576165
Energy: -2.0942464297954695
Energy: 4.524219290161452
Energy: -2.1940457252425976
Energy: 4.77377644370145
Energy: 3.880245168984685
Energy: 4.773776443693074
Energy: -1.8468673417536476
Energy: 4.8215895796220085
Energy: -2.215672546151073
Energy: 4.821589579814564
Energy: -2.041839589915078
Energy: 3.918861539486282
Energy: -2.1610558676961804
Energy: 3.9193010321258392
Energy: -2.0257098951727324
Energy: 4.012891201781786
Energy: -2.203342144607608
Energy: 3.8397365598453406
Energy: -1.9381993041793024
Energy: 4.071637957400316
Energy: -2.028923165081324
Energy: 4.071637919741343
Energy: -1.8854348566069203
Energy: 4.806698655571501
Energy: 4.483653216914077
Energy: 4.806698655332877
Energy: -2.39895326035523
Energy: 4.736006861750989
Energy: -4.0817820093892605
Energy: 4.73591040336527
Energy: -2.334388907863769
Energy: 4.809349172516595
Energy: -1.9605601764681588
Energy: 4.809349172721714
Energy: -2.1146021484172963
Energy: 4.085522087468694
Energy: -1.9697806558501019
Energy: 4.085522267814163
Energy: -2.2485651865389555
Energy: 3.920649948751133
Energy: -1.9777721328392615
Energy: 3.949921112436511
Energy: -1.8532853053994904
Energy: 3.7677246792723857
Energy: -1.98280303986273
Energy: 3.7549326584347953
Energy: -4.149376227310189
Energy: -2.1786115254580025
Energy: -1.9679856683334294
Energy: -2.455884997314814

minimum gb energy = -4.149376227310189 eV
minimum distance =  2.07283738911674 Angstroms
sigma value = 9


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

Energy: 4.507105734106489
Energy: 4.293412189451267
Energy: 3.6486193721236857
Energy: 4.07887313470204
Energy: 4.173290436871275
Energy: 4.0073460429338255
Energy: 3.751186077349161
Energy: 4.007349687876215
Energy: 4.120900533881604
Energy: 4.660167532316338
Energy: 4.419971805952154
Energy: 4.660167530516005
Energy: 4.258834905410166
Energy: 4.658976441375574
Energy: 4.637949164154302
Energy: 4.658976442907886
Energy: 4.7500548768971
Energy: 4.68982419357935
Energy: 4.343507023990747
Energy: 4.689824192291807
Energy: 3.7048416923902026
Energy: 4.542042401707623
Energy: 4.1890176444156255
Energy: 4.542042401479905
Energy: 3.91569250064864
Energy: 3.9256936673744813
Energy: 4.332422439258791
Energy: 3.9256936674008327
Energy: 3.9882412335007635
Energy: 3.772554264356689
Energy: 4.335777168746976
Energy: 3.772554265081839
Energy: 4.348305405957596
Energy: 4.407452744767399
Energy: 4.091662301362414
Energy: 4.407452745445906
Energy: 4.993344365554855
Energy: 4.37852971475991
Energy: 4.0606964215804116
Energy: 4.378529457614054
Energy: 4.266767051718626
Energy: 4.386053579938263
Energy: 4.371384486631853
Energy: 4.386053579687292
Energy: 4.49597669963896
Energy: 4.27540009840749
Energy: 3.8396253950763106
Energy: 4.275400097138548
Energy: 4.332724212228203
Energy: 3.898459584155276
Energy: 3.969107146165247
Energy: 3.898459584308592
Energy: 4.332666738276359
Energy: 3.9653351268764387
Energy: 4.104800340248606
Energy: 3.9653351269151904
Energy: 4.3218081524561205
Energy: 4.226200521416348
Energy: 4.153861655579028
Energy: 4.2262005319568114
Energy: 4.196178523469146
Energy: 4.192860132802294
Energy: 4.824794601954243
Energy: 4.1928601205018
Energy: 4.191036758716811
Energy: 4.195673074314133
Energy: 4.560696105350534
Energy: 4.195673071480326
Energy: 3.9995069261376166
Energy: 4.034687963071067
Energy: 4.154950963518382
Energy: 4.034687962516426
Energy: 3.9842088616191695
Energy: 3.9874755784049007
Energy: 4.41247588217661
Energy: 3.98747551745073
Energy: 3.87757288058078
Energy: 4.026477841917313
Energy: 4.51837891210903
Energy: 4.026477841757797
Energy: 4.334978007658843
Energy: 4.049863894622845
Energy: 4.313010944588321
Energy: 4.049863894582544
Energy: 4.391284449194451
Energy: 3.964501624822165
Energy: 4.342274427761195
Energy: 3.964501531840771
Energy: 4.329959002163505
Energy: 3.9866985224594136
Energy: 4.032208233969382
Energy: 3.986698574732357
Energy: 4.3758496251298356
Energy: 4.1407080740658335
Energy: 4.032244168924719
Energy: 4.140708067033175
Energy: 4.25737275754611
Energy: 4.188830742186248
Energy: 4.179477711954112
Energy: 4.188830741348084
Energy: 4.886403760525408
Energy: 4.193211370770108
Energy: 3.995877946136644
Energy: 4.193211375429048
Energy: 4.215845202137971
Energy: 4.197696508889088
Energy: 4.345284846549492
Energy: 4.197696509243772
Energy: 4.19237737491602
Energy: 4.0967507162943075
Energy: 4.326918500267797
Energy: 4.09675075050459
Energy: 3.8884015508732936
Energy: 3.9192825425049866
Energy: 4.320708112049286
Energy: 3.9192825419332933
Energy: 3.9297007175323366
Energy: 4.160395532603249
Energy: 4.344901818866712
Energy: 4.160395532744306
Energy: 4.093040361876387
Energy: 4.41069427266247
Energy: 4.543717541264183
Energy: 4.410694273110157
Energy: 4.355889514904758
Energy: 4.416163257531567
Energy: 4.629258919515463
Energy: 4.416163256467234
Energy: 4.2110640534659085
Energy: 4.384886027769167
Energy: 4.797951080184521
Energy: 4.384886038862722
Energy: 4.083699425478697
Energy: 4.52508511186602
Energy: 4.002077951147308
Energy: 4.525085190771247
Energy: 4.283922670801559
Energy: 3.8346174658480443
Energy: 4.1329352271607895
Energy: 3.83461974514063

minimum gb energy = 3.6486193721236857 eV
minimum distance =  2.07374393350848 Angstroms
sigma value = 73


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

Energy: 2.9219011545094835
Energy: 2.7027793192763543
Energy: 2.4553713806282405
Energy: 4.020857058209002
Energy: 4.194714387733279
Energy: 4.063536838694198
Energy: 2.0518230059641005
Energy: 4.154721659638428
Energy: 4.350720317602954
Energy: 4.451366869429018
Energy: 4.498281216831848
Energy: 4.451367223530348
Energy: 4.438864829091703
Energy: 4.51769048499212
Energy: 4.553286724032737
Energy: 4.517690490368171
Energy: 4.6012725194993225
Energy: 4.450581187074895
Energy: 4.321403034263899
Energy: 4.450579724983538
Energy: 2.8971700106505023
Energy: 4.451100545649436
Energy: 3.7599430624590973
Energy: 4.45110054511856
Energy: 2.7711212749553344
Energy: 2.1314477702633763
Energy: 3.5852417710710642
Energy: 3.3205189409686673
Energy: 1.8842651952526401
Energy: 2.1905566214139536
Energy: 3.534550490856905
Energy: 3.326788924045642
Energy: 1.7311547795320592
Energy: 3.9833934217566758
Energy: 3.7584616719207307
Energy: 3.8704546857737143
Energy: 4.931478494897116
Energy: 3.750119733764969
Energy: 4.039520910473116
Energy: 3.980380233683492
Energy: 0.9093270227419736
Energy: 4.138311942967688
Energy: 4.032705572457252
Energy: 4.13831194344703
Energy: 4.66184959341619
Energy: 4.130988919599702
Energy: 3.7050855661934783
Energy: 4.130988919614458
Energy: 4.355372093594554
Energy: 3.8373580309436375
Energy: 3.9774011019491553
Energy: 3.8373579690604807
Energy: 4.013804639918593
Energy: 3.940335666075933
Energy: 4.285424548926148
Energy: 3.9403356613807765
Energy: 2.8497305793711076
Energy: 4.1248693421405305
Energy: 3.4088010071403465
Energy: 3.918735988841836
Energy: 4.14222642529952
Energy: 3.9791927505697724
Energy: 4.611568290167788
Energy: 3.979192751663718
Energy: 3.702455789184973
Energy: 3.9516488714862934
Energy: 4.254450209452587
Energy: 3.9516483736406705
Energy: 3.8248530232329947
Energy: 4.119562337320714
Energy: 4.509689258491112
Energy: 4.1195601016553445
Energy: 4.063513399684974
Energy: 4.142368241132997
Energy: 4.461701638021699
Energy: 4.142368230125129
Energy: 4.042001019761746
Energy: 4.019485983252172
Energy: 4.6480444110422106
Energy: 4.019484594954186
Energy: 3.851123963128837
Energy: 4.051522387347307
Energy: 1.1906775949530206
Energy: 4.05152238685075
Energy: 3.1981268254480804
Energy: 3.821131278366082
Energy: 1.714124520128229
Energy: 3.872358160607061

minimum gb energy = 0.9093270227419736 eV
minimum distance =  2.03910720059054 Angstroms
sigma value = 7


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

Energy: 8.245772099949656
Energy: 4.098168963369728
Energy: 4.1707837036769515
Energy: 4.153246251172251
Energy: 4.54313679882823
Energy: 4.267704624543374
Energy: 4.1700878010004985
Energy: 4.2677043310879075
Energy: 4.546125043589109
Energy: 4.1566869224813185
Energy: 4.551079870751425
Energy: 4.15668692233872
Energy: 4.529752756143101
Energy: 4.190644005510849
Energy: 4.549052408599946
Energy: 4.1906440052604355
Energy: 4.548793539768395
Energy: 4.199507225360256
Energy: 4.473850163113289
Energy: 4.199507225518504
Energy: 4.177060859628979
Energy: 4.295070454726896
Energy: 4.45962467650012
Energy: 4.295070454746025
Energy: 4.022421103964201
Energy: 4.191788769201239
Energy: 4.962341318093782
Energy: 4.1917887692029785
Energy: 4.591745057414851
Energy: 4.179847230188498
Energy: 4.812162758120906
Energy: 4.179847230061553
Energy: 5.0172102632245785
Energy: 3.9926979443737207
Energy: 4.7185493211591725
Energy: 3.99269776302332
Energy: 5.1300836588828975
Energy: 3.989911507349833
Energy: 4.068120317638816
Energy: 3.9899126138169696
Energy: 5.063048083201642
Energy: 4.001316881342308
Energy: 4.014020743135884
Energy: 4.001316963301273
Energy: 5.002512843860952
Energy: 4.005584802973173
Energy: 4.032889484999187
Energy: 4.005584802943611
Energy: 5.060930224652339
Energy: 4.007422258726937
Energy: 4.016234536532205
Energy: 4.007422223361006
Energy: 5.191135990201381
Energy: 4.037222089162037
Energy: 4.010137955494688
Energy: 4.037222265492593
Energy: 4.255258607957694
Energy: 4.260069881880365
Energy: 4.664365293685736
Energy: 4.260069877550427
Energy: 4.243304711266898
Energy: 4.2847223030452675
Energy: 4.895784988690103
Energy: 4.284722309283673
Energy: 3.9497435633014204
Energy: 4.280966488712495
Energy: 4.734318530833056
Energy: 4.280966490362169
Energy: 4.156943829904379
Energy: 4.204479979816236
Energy: 4.5499761776970065
Energy: 4.2044799799988315
Energy: 4.544446302311005
Energy: 4.219886878826045
Energy: 4.46672811375013
Energy: 4.219886878389714
Energy: 4.468706859185241
Energy: 4.233238268720851
Energy: 4.546346259152192
Energy: 4.233238270307921
Energy: 4.535053373715185
Energy: 4.200632486936434
Energy: 4.3326305858015965
Energy: 4.200632486806168
Energy: 5.049322585326726
Energy: 4.177201063477624
Energy: 4.0850307209172545
Energy: 4.177201063580224
Energy: 5.0496316220346635
Energy: 4.176998780519462
Energy: 4.265537414478815
Energy: 4.176998780566414
Energy: 4.692988070059527
Energy: 4.006512879279283
Energy: 4.2375135015722964
Energy: 4.0065128845425875
Energy: 3.9038500401692797
Energy: 4.0171539944432935
Energy: 5.088472890940026
Energy: 4.017153994495463
Energy: 4.021228734926174
Energy: 3.995006861166219
Energy: 4.942132544263486
Energy: 3.9950067855847786
Energy: 3.985940927533058
Energy: 4.023568186272929
Energy: 5.02982359671539
Energy: 4.0235681861825
Energy: 4.005965842206426
Energy: 3.9944723892404084
Energy: 5.016373425001769
Energy: 3.994472120811917
Energy: 4.0358006176987296
Energy: 4.0392778037575665
Energy: 4.981468591558254
Energy: 4.039277751544733
Energy: 4.676832054204864
Energy: 4.008014514427068
Energy: 4.3699260697366835
Energy: 4.008014650260397
Energy: 4.81337516360479
Energy: 4.276563369657544
Energy: 4.29651651172548
Energy: 4.276563369589723

minimum gb energy = 3.9038500401692797 eV
minimum distance =  2.00704305334806 Angstroms
sigma value = 29


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

Energy: 4.436636945192575
Energy: 0.4724206955765536
Energy: 0.38146663443698664
Energy: 0.5476715369525736
Energy: 3.4963086490181117
Energy: 3.230821688694125
Energy: 3.4314967423483895
Energy: 0.14892304851180813
Energy: 3.5631124884706176
Energy: 3.196934019100209
Energy: 3.6081539972085532
Energy: 3.229028081123077
Energy: 3.223221942111255
Energy: 3.129224670950815
Energy: 0.5185372213828273
Energy: 3.1129202808502736
Energy: 3.522591408881394
Energy: 3.122426282190063
Energy: 3.6276320178906287
Energy: 3.2356504107055097
Energy: 2.9174729497082095
Energy: 0.4878551066556946
Energy: 3.038323627260533
Energy: 3.0477643809518256
Energy: 0.44110326851838916
Energy: 0.36569233205069934
Energy: -0.8128301139746412
Energy: 0.283952273246934
Energy: 0.3529517938852865
Energy: 0.33769722952710113
Energy: 3.498204855928847
Energy: 0.11955158481710781
Energy: 4.096308392450242
Energy: 2.936861042687384
Energy: 3.5561458430163237
Energy: 3.04455357210452

minimum gb energy = -0.8128301139746412 eV
minimum distance =  2.05054452034799 Angstroms
sigma value = 5


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

Energy: 4.425724034596357
Energy: 4.777125477401878
Energy: 4.73144480248763
Energy: 4.454883055566232
Energy: 3.152995390271728
Energy: 3.0995041753717567
Energy: 3.5865057964875326
Energy: 3.099503979681281
Energy: 3.139896340823666
Energy: 3.0958834307803462
Energy: 4.049870536274341
Energy: 3.095883250240247
Energy: 3.1089679148436415
Energy: 3.0978389481095028
Energy: 4.110238999159064
Energy: 3.09783887137081
Energy: 3.1125930595257945
Energy: 3.105378138312738
Energy: 4.071409594817165
Energy: 3.105377658210121
Energy: 3.4588018709064587
Energy: 3.4633594188308914
Energy: 4.035621170294102
Energy: 3.4633594187914665
Energy: 3.454123347292031
Energy: 3.466478372340796
Energy: 4.0466400682122465
Energy: 3.466478372344081
Energy: 3.447246966907531
Energy: 3.460726243262067
Energy: 4.042027080058577
Energy: 3.4607262312789455
Energy: 3.440838269270172
Energy: 3.4276709665345435
Energy: 3.2551440707610615
Energy: 3.427670674132509
Energy: 4.102049913312075
Energy: 4.042758443684637
Energy: 4.357212085930091
Energy: 4.0427584556743295
Energy: 3.479091752107145
Energy: 3.361823764692634
Energy: 3.387035850776677
Energy: 3.3618254570152044
Energy: 3.7716692200337127
Energy: 3.6554680244903297
Energy: 3.678925782666665
Energy: 3.655468024334275
Energy: 4.02475233019918
Energy: 4.0771072767276255
Energy: 3.7316812483892803
Energy: 4.077107262334081
Energy: 3.283919366138286
Energy: 3.4991818406407105
Energy: 3.495672225317156
Energy: 3.4991818405160156
Energy: 4.056018159838561
Energy: 3.3994973782873483
Energy: 3.4385949020454607
Energy: 3.399497378532109
Energy: 4.057005643034199
Energy: 3.4614292171533445
Energy: 3.4519692468210987
Energy: 3.4614292170417906
Energy: 3.7597676963083946
Energy: 3.4913516804004177
Energy: 3.454639088735915
Energy: 3.4913516545443337
Energy: 4.094823867887479
Energy: 3.094658463850472
Energy: 3.1383013093127046
Energy: 3.0946584352245154
Energy: 4.08577805718658
Energy: 3.104659676453681
Energy: 3.1223653531061055
Energy: 3.1046593219297556
Energy: 3.6939494379328166
Energy: 3.0945503274622665
Energy: 3.1541562992275405
Energy: 3.0945502573259915
Energy: 4.239053403762582
Energy: 3.725759289882208
Energy: 3.4633057845162107
Energy: 3.7257592121107113
Energy: 4.915843095044523
Energy: 4.371737275374559
Energy: 3.475709639677416
Energy: 4.37173729370369
Energy: 3.72945111181819
Energy: 3.0987644022441843
Energy: 3.1622445944749367
Energy: 3.0987645296880757
Energy: 3.8691475172387144
Energy: 3.3209317047072333
Energy: 3.305148453662705
Energy: 3.3209316719714157
Energy: 3.7696488975186333
Energy: 3.0515791785002566
Energy: 3.295048462708819
Energy: 3.0515791788253597
Energy: 3.7071689527364957
Energy: 3.599753139611884
Energy: 3.0618338444958324
Energy: 3.599753161440093
Energy: 3.64418855212294
Energy: 3.6068582700484964
Energy: 3.769720006948666
Energy: 3.6068582118984787
Energy: 3.725705440669829
Energy: 3.602307826144161
Energy: 3.5644793692397427
Energy: 3.6023078061236573
Energy: 3.0412875983196868
Energy: 3.5897222007148812
Energy: 3.727775476626054
Energy: 3.589722139254695
Energy: 3.335866061054698
Energy: 3.349485564369278
Energy: 3.962403591023277
Energy: 3.3494855643234316
Energy: 3.2385739719848483
Energy: 3.3458455555789555
Energy: 3.9573499449793146
Energy: 3.3458455549501043
Energy: 3.1665452823187588
Energy: 3.1443462299339626
Energy: 3.739685955614253
Energy: 3.144346231152241
Energy: 3.409119352296186
Energy: 4.589115685939794
Energy: 4.876792023106577
Energy: 4.589115611434264

minimum gb energy = 3.0412875983196868 eV
minimum distance =  2.00335964934991 Angstroms
sigma value = 1


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

Energy: 5.10580350770243
Energy: 3.0477079687249518
Energy: 3.1818703936060615
Energy: 2.6406779071246946
Energy: 3.1741041574147437
Energy: 2.6853501550883063
Energy: 2.8971030596971
Energy: 2.775676420968762
Energy: 2.927011923716224
Energy: 2.764886539721709
Energy: 3.524706922395872
Energy: -0.6571470168417327
Energy: 3.0073755799808013
Energy: 2.9290741771927125
Energy: 3.0141431499665954
Energy: 2.6925164609442955
Energy: 3.138747607724979
Energy: 3.0093638238151987
Energy: 3.3166850126082994
Energy: 3.009315969626055
Energy: 2.871001921119909
Energy: 3.191039021868884
Energy: 3.2635658244333126
Energy: 3.1910389667259715
Energy: 2.897587871384893
Energy: 3.2027886137668102
Energy: 3.4523282999352927
Energy: 3.20278860749175
Energy: 3.1257160110813875
Energy: 3.16680480332241
Energy: 3.4480986083524305
Energy: 3.1668047566045407
Energy: 2.984637630272743
Energy: 3.021408721141156
Energy: 2.777537008805296
Energy: 3.0214087211275285
Energy: 2.722033432995373
Energy: 3.0007538671207823
Energy: 3.0179856312382256
Energy: 3.000753459305371
Energy: 2.797729189880076
Energy: 3.040313978392753
Energy: 3.1563528410250234
Energy: 3.0403143234598353
Energy: 3.1253701910428493
Energy: 2.903124922621559
Energy: 3.251377827436511
Energy: 2.7508655904927557
Energy: 3.081914757403586
Energy: 3.0825729926779752
Energy: 2.9646004401463593
Energy: 2.7476655220650854
Energy: 2.6820854832297325
Energy: 3.023175899530291
Energy: 3.134426750310178
Energy: 3.023175925938175
Energy: 2.698921805695413
Energy: 2.8241268594698505
Energy: 3.1552971296900383
Energy: 2.654062188759297
Energy: 2.646110218990457
Energy: 2.8119113094755095
Energy: 2.830408943662392
Energy: 3.0846449214325578
Energy: 3.302665144440121
Energy: 3.1313800730427386
Energy: 2.9380487761848983
Energy: 3.116132210215875
Energy: 2.9387976669633784
Energy: 2.9780476675789833
Energy: 2.679466889301774
Energy: 2.9285214903201973
Energy: 3.5197158940878577
Energy: 2.712084884214698
Energy: 3.1393698613604664
Energy: 2.706325022278137
Energy: 3.1485218239574917
Energy: 2.5350773664752064
Energy: 2.891541659775484
Energy: 2.73891642783063
Energy: 2.9964621472472994
Energy: 2.8177201978026907
Energy: 0.9757804175315009
Energy: 2.845605123838895
Energy: 3.337730354660405
Energy: 2.909500769113225
Energy: 0.7493001627588323
Energy: 2.679221641576336
Energy: 3.0822300970333063
Energy: 2.9052903938824626
Energy: 2.9501912622869146
Energy: 2.731491275714474
Energy: 3.0185741247037434
Energy: 3.0419130842325575
Energy: 3.0869501304665703
Energy: 2.9525536918595905

minimum gb energy = -0.6571470168417327 eV
minimum distance =  2.03887880642344 Angstroms
sigma value = 17


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

Energy: 3.472010810755584
Energy: 3.5987174789710896
Energy: 3.970217494990688
Energy: 3.819705962391399
Energy: 3.020056979122161
Energy: 3.0319398858153193
Energy: 3.3088957063693947
Energy: 3.0319398858224664
Energy: 3.007740099745228
Energy: 3.071006615086941
Energy: 3.9142959766150933
Energy: 3.071006614866666
Energy: 3.0506937236302805
Energy: 3.068721559184782
Energy: 4.055783736217107
Energy: 3.068721558182952
Energy: 2.978737728810961
Energy: 3.0749998844400563
Energy: 3.434825175692315
Energy: 3.0749997256100112
Energy: 3.4594882861103295
Energy: 3.5837408783176623
Energy: 3.526377129173994
Energy: 3.5837378754297924
Energy: 3.4089557220037925
Energy: 3.656820614265722
Energy: 3.556981172492479
Energy: 3.656820615017924
Energy: 3.4893469847132033
Energy: 3.6403621164677182
Energy: 3.485115846080148
Energy: 3.6403621156356247
Energy: 3.462098686492126
Energy: 3.0706361669581392
Energy: 3.11678555079924
Energy: 3.0706361673384515
Energy: 3.9339322024639536
Energy: 3.1393554385897757
Energy: 3.0404006822675402
Energy: 3.1393554385813527
Energy: 3.3060121731355663
Energy: 3.0688741644407544
Energy: 3.0010092991239654
Energy: 3.068874161590707
Energy: 3.2274811196210726
Energy: 3.5084702182231533
Energy: 3.300409832647296
Energy: 3.5084702156286047
Energy: 3.8279764944226518
Energy: 4.022240874686831
Energy: 3.3000254290198767
Energy: 4.022240164119625
Energy: 3.421267132078081
Energy: 3.035792962737171
Energy: 3.0220684617899027
Energy: 3.0357929627302793
Energy: 3.964630609979364
Energy: 2.9856207564052495
Energy: 3.127057159655825
Energy: 2.9856207572779265
Energy: 3.2841924704249568
Energy: 2.9844265931968823
Energy: 2.9853298035939635
Energy: 2.984426436769188
Energy: 3.367790760183984
Energy: 3.492345006010648
Energy: 2.983361576840712
Energy: 3.4923393462201218
Energy: 3.395754156652602
Energy: 3.4101497564783725
Energy: 3.7140563591100433
Energy: 3.43453569610985
Energy: 3.3845603972162897
Energy: 3.5014163702767167
Energy: 3.6605859869480337
Energy: 3.5014164625829336
Energy: 3.3134373610801937
Energy: 3.645036429862916
Energy: 3.6267191708110884
Energy: 3.6450362478799994
Energy: 3.296000948746762
Energy: 3.3475844520914637
Energy: 3.8719828804800764
Energy: 3.3475844521195404
Energy: 3.2811488428387823
Energy: 3.3480967171117992
Energy: 3.852087463468624
Energy: 3.348096718081469
Energy: 3.2802918607187386
Energy: 3.283262998419254
Energy: 3.151751852120782
Energy: 3.2832629888550295
Energy: 3.617580690984921
Energy: 3.9380827637129436
Energy: 3.8261563155823235
Energy: 3.938082651353274
Energy: 3.354997232424218
Energy: 3.3424090422455524
Energy: 3.238299215721493
Energy: 3.342408824902748
Energy: 3.285452447537928
Energy: 3.7731097882806854
Energy: 3.2823080586950635
Energy: 3.7731097873896307
Energy: 3.3383031661241724
Energy: 3.4751484431103115
Energy: 3.298224820766643
Energy: 3.4751486310991058
Energy: 3.1271073593856538
Energy: 3.333407284069495
Energy: 3.3485848712665445
Energy: 3.3334078557955316
Energy: 3.8914106457944992
Energy: 3.348871905902246
Energy: 3.1890437878094793
Energy: 3.3488719059540606
Energy: 3.7630912855627305
Energy: 3.260577167595372
Energy: 3.292104668333072
Energy: 3.2605771839597906
Energy: 3.7377333254071226
Energy: 3.2404052900095466
Energy: 3.310554419124811
Energy: 3.240405216075748
Energy: 3.721106477474361
Energy: 3.513086272407671
Energy: 3.392310960984697
Energy: 3.5130868330775846
Energy: 3.7147476704522564
Energy: 3.4778580200766305
Energy: 3.3751183838570715
Energy: 3.4778579844518007
Energy: 3.660598881583682
Energy: 3.4236790427907535
Energy: 3.370971921187138
Energy: 3.423844349403405
Energy: 3.017641886214417
Energy: 3.0716200362145054
Energy: 3.385542636201769
Energy: 3.071620035661648
Energy: 3.3846467114447747
Energy: 3.0974882631180756
Energy: 3.7196653289030097
Energy: 3.097488262500642
Energy: 2.9877042784379975
Energy: 3.069199191722292
Energy: 3.389814677826979
Energy: 3.0691991902839955
Energy: 3.3082622589072104
Energy: 3.5413440885076057
Energy: 3.379994046989103
Energy: 3.5413440881341844

minimum gb energy = 2.978737728810961 eV
minimum distance =  2.01228895523667 Angstroms
sigma value = 89


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

Energy: 5.89749595703392
Energy: 0.7057572158791277
Energy: 0.9593691308501503
Energy: 2.6900747973531662
Energy: 2.56863187329449
Energy: 0.6673895363802695
Energy: 1.613767321774585
Energy: -0.06563987090608325
Energy: 1.5045548539651208
Energy: 0.11649547910245353
Energy: 0.7703969690565015
Energy: 0.27519759277827227
Energy: 0.3153265839053071
Energy: 0.8698782342890531
Energy: 1.1178871133499062
Energy: 0.12178186412343542
Energy: 2.186555483734643
Energy: 1.320572595564399
Energy: 2.6143138405477306
Energy: 1.042082825384237
Energy: 2.2916981702662675
Energy: 2.4970221188243933
Energy: 2.9627759266459943
Energy: 1.8116113120155308
Energy: 2.3559626886016467
Energy: 1.9316574279794976
Energy: 2.0025234191063257
Energy: 2.575088466224124
Energy: 2.8469831359287325
Energy: 2.531168174756615
Energy: 3.021870781378784
Energy: 1.4841381655612003
Energy: 2.3385686164283594
Energy: 0.20762059591330878
Energy: 1.068754621147868
Energy: 0.9265714878367054
Energy: 2.850471389033514
Energy: 0.25701003030980074
Energy: 0.2651294112134241
Energy: 1.4743263040489643
Energy: 2.1012561772439713
Energy: 1.1198291304212333
Energy: 0.6865893935381093
Energy: 1.2625423600397778
Energy: 0.9705347012572701
Energy: 0.18903611191124803
Energy: -0.08827035937107591
Energy: 0.08257624656003812
Energy: 0.5283550671654511
Energy: 2.1968874912653433
Energy: -0.08964389084938104
Energy: 2.4218864605337114
Energy: 1.697671216447819
Energy: 2.5247601755118865
Energy: -0.7548636696079479
Energy: 2.9006127125737007
Energy: 0.9066781817621838
Energy: 0.9704631298150661
Energy: 1.8522441191471095
Energy: 0.3266711244483754

minimum gb energy = -0.7548636696079479 eV
minimum distance =  2.0669553616371 Angstroms
sigma value = 13


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

Energy: 3.738749527680632
Energy: 2.9896350903437288
Energy: 4.521685163456372
Energy: 2.95060293466841
Energy: 2.9710606159981894
Energy: 3.009400554321096
Energy: 2.9558512971451782
Energy: 3.0093997955785725
Energy: 2.977729705233843
Energy: 3.01940729015516
Energy: 3.4882637683546864
Energy: 3.0194066729153213
Energy: 2.971566162846212
Energy: 3.0063515740059246
Energy: 3.481088596936128
Energy: 3.0063522650610377
Energy: 2.980595666530122
Energy: 3.32955484689226
Energy: 3.1437111770092594
Energy: 3.3295548468784038
Energy: 3.3589730446352783
Energy: 3.495510091676693
Energy: 3.1966451528336197
Energy: 3.495510091279626
Energy: 3.420017890852876
Energy: 3.519382438724286
Energy: 3.233542654839905
Energy: 3.519382483071562
Energy: 3.2644002720514615
Energy: 3.395723178422154
Energy: 3.2148413299825602
Energy: 3.3957226728938332
Energy: 3.396558614479209
Energy: 3.3710335705228864
Energy: 3.2140253900430844
Energy: 3.3710584020322947
Energy: 3.3874763032536155
Energy: 3.37932439750969
Energy: 3.2079022113701847
Energy: 3.3793243428549276
Energy: 2.9682795944335534
Energy: 3.383208355766274
Energy: 3.175538963569774
Energy: 3.38320836520265
Energy: 2.979383550354463
Energy: 3.0279659061407282
Energy: 3.3361153415093554
Energy: 3.0279660918784397
Energy: 2.9587044899856214
Energy: 3.016316850172016
Energy: 3.3258106404434633
Energy: 3.016316882505414
Energy: 2.9018778877071005
Energy: 3.0148504261697173
Energy: 2.9254176788607476
Energy: 3.014850441740117
Energy: 3.1539984638419933
Energy: 2.981700639337502
Energy: 3.017214980308255
Energy: 2.9817006032247675
Energy: 3.2177795053443083
Energy: 2.9758966281560495
Energy: 3.0277506971116406
Energy: 2.975903337269748
Energy: 2.9834689335096787
Energy: 3.0018038397284306
Energy: 2.9547036156154216
Energy: 3.0018035424253187
Energy: 2.9743004510474718
Energy: 2.9973610746096813
Energy: 3.3403218405657125
Energy: 2.997360660875324
Energy: 3.020009967593766
Energy: 3.008911358730902
Energy: 2.9876892040719683
Energy: 3.008911360599227
Energy: 3.329498846291713
Energy: 3.0255657259232667
Energy: 2.971672518200893
Energy: 3.0255657254815533
Energy: 3.703991184173659
Energy: 2.996807149006539
Energy: 3.009348325027261
Energy: 2.9968086977800414
Energy: 3.14658083690182
Energy: 2.968374559387847
Energy: 3.010549268673359
Energy: 2.9683692669151434
Energy: 3.2000722818239957
Energy: 3.375883533694495
Energy: 3.360838624601397
Energy: 3.375881430378013
Energy: 3.212636576750556
Energy: 3.400061829275036
Energy: 3.25372697005196
Energy: 3.400061834087138
Energy: 3.2128824265407534
Energy: 3.3864317188960538
Energy: 3.2638537784780235
Energy: 3.3864321128911654
Energy: 3.2032644073104155
Energy: 3.3666401802993926
Energy: 3.2753780828363768
Energy: 3.3666401353750617
Energy: 3.216358883504546
Energy: 3.388337040957299
Energy: 3.4202823392039363
Energy: 3.388336851086292
Energy: 3.1950518980202705
Energy: 3.3617947287795706
Energy: 3.4483175781228352
Energy: 3.361738197111659
Energy: 3.145898761937674
Energy: 2.9908721337776063
Energy: 3.045008844008184
Energy: 2.9908683068883364
Energy: 3.3164175734222807
Energy: 3.019253363670279
Energy: 2.974214774962273
Energy: 3.01925322250154
Energy: 3.325206971145816
Energy: 3.014027535680808
Energy: 2.950755162935221
Energy: 3.0140272649741373
Energy: 3.008736298628056
Energy: 2.9981372090044665
Energy: 3.1977703158049158
Energy: 2.9981369427405435
Energy: 3.035227666108192
Energy: 2.9739786055910424
Energy: 3.1446551661148217
Energy: 2.973987905503113
Energy: 2.951776164820843
Energy: 3.1566709354464777
Energy: 2.979189914769303
Energy: 3.156670784247371
Energy: 3.0234807095107707
Energy: 2.9814151126757333
Energy: 2.961334891585396
Energy: 2.98141464318023

minimum gb energy = 2.9018778877071005 eV
minimum distance =  2.02575546290006 Angstroms
sigma value = 37


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

Energy: 2.412346923563976
Energy: 2.9033474720427828
Energy: 2.8745975186842525
Energy: 2.627269890956918
Energy: 2.9119304455727737
Energy: 2.752610856982843
Energy: 2.8900126277719242
Energy: 2.6559773005813896
Energy: 2.9163154391361377
Energy: 2.886629602026127
Energy: 2.773414993864957
Energy: 2.8866232060810444
Energy: 2.8908518743359006
Energy: 2.7444119691260185
Energy: 2.7315190762394708
Energy: 2.6665206689411933
Energy: 2.5992425939673
Energy: 3.3174046942313162
Energy: 2.89693165545308
Energy: 3.3174046963149246
Energy: 2.7153728298382043
Energy: 3.12518450770418
Energy: 2.6309881831032325
Energy: 3.125178282739878
Energy: 2.888344876874618
Energy: 3.1719242569488606
Energy: 2.5943641333997207
Energy: 3.171920956256785
Energy: 2.324789211962055
Energy: 3.3063040122563034
Energy: 2.657114269448797
Energy: 3.306304009434053
Energy: 2.6067703703307634
Energy: 3.2660756860801534
Energy: 2.5028637948229053
Energy: 3.2660280924153606
Energy: 2.46713500700547
Energy: 3.3115080196248026
Energy: 2.8026392903369484
Energy: 3.3115080853112167
Energy: 2.6153883494700247
Energy: 3.223117369774063
Energy: 2.6590492133247934
Energy: 3.223117429580236
Energy: 2.778213827309757
Energy: 2.9880292020318633
Energy: 2.808123412933259
Energy: 2.839486412745534
Energy: 2.914994044987269
Energy: 3.1834760753136506
Energy: 2.642230784374774
Energy: 3.1834759998098585
Energy: 2.8652913859459694
Energy: 2.932285471327284
Energy: 2.8011610903672897
Energy: 2.79306860455267
Energy: 2.560061554444811
Energy: 2.849999576249525
Energy: 2.690134848918437
Energy: 2.849800275325381
Energy: 2.7514817533544167
Energy: 2.786238437090359
Energy: 2.921490635391252
Energy: 2.7862454351219563
Energy: 2.8345943874931954
Energy: 2.888823919884441
Energy: 2.9210086726101636
Energy: 2.8820011256691136
Energy: 2.9150772429032585
Energy: 2.9290062561948016
Energy: 2.4618921396626163
Energy: 2.9290062576748546
Energy: 2.926599849194319
Energy: 2.8345961562444075
Energy: 2.7158892059511204
Energy: 2.7581735341641993
Energy: 2.80917836066835
Energy: 2.859743671684936
Energy: 2.9179161094175385
Energy: 2.8017249253939207

minimum gb energy = 2.324789211962055 eV
minimum distance =  2.02797847958989 Angstroms
sigma value = 25


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

Energy: 2.452667978694281
Energy: 2.7275566659091104
Energy: 2.7392555742167057
Energy: 2.597091172198802
Energy: 2.7459992235218973
Energy: 2.8400795149839118
Energy: 2.691652939946996
Energy: 2.84007945120821
Energy: 2.70353888858177
Energy: 2.734633774942967
Energy: 2.836881325108344
Energy: 2.7346337736570288
Energy: 2.733630626594324
Energy: 2.7140766907273144
Energy: 2.5232272806936114
Energy: 2.714076761054552
Energy: 2.864691509874378
Energy: 2.8610021163615666
Energy: 2.7691842187966826
Energy: 2.8610021162872945
Energy: 2.6884027151488725
Energy: 3.0615946273376915
Energy: 2.7638358131958416
Energy: 3.0615946273666483
Energy: 2.7025620356064968
Energy: 3.1008130150281565
Energy: 2.7794458175216823
Energy: 3.1008130066653266
Energy: 2.8543991624365868
Energy: 3.162158013280047
Energy: 2.8458248631262153
Energy: 3.1621580725403917
Energy: 2.8976093551452764
Energy: 3.193570018749052
Energy: 2.819649566293606
Energy: 3.1935700191871623
Energy: 2.903257257799839
Energy: 3.189345971837209
Energy: 2.931488130127466
Energy: 3.1893459731976077
Energy: 2.922861456912971
Energy: 3.1350456069316843
Energy: 3.02438092661923
Energy: 3.135045610892728
Energy: 2.8215502895943745
Energy: 3.225324941676038
Energy: 2.84323803833439
Energy: 3.2253249414383682
Energy: 2.9717450961450287
Energy: 3.175326099896293
Energy: 2.8433578972126816
Energy: 3.1753258509838154
Energy: 3.0053423566466932
Energy: 3.1375228804344912
Energy: 2.8324407487823953
Energy: 3.1375229301641503
Energy: 2.792924706529629
Energy: 3.1717041478677728
Energy: 2.913601305293092
Energy: 3.171704181163594
Energy: 2.808575324294929
Energy: 3.191276332901312
Energy: 2.8629389325592562
Energy: 3.191276332001963
Energy: 2.8774963916563294
Energy: 2.98949702501944
Energy: 2.8728270343681017
Energy: 2.9894970137105528
Energy: 2.83014243714805
Energy: 3.0524940932219526
Energy: 2.666911070718301
Energy: 3.05249409913475
Energy: 2.8174607128485176
Energy: 3.0306490056025988
Energy: 2.9365333614667923
Energy: 3.0306490057864925
Energy: 2.839415085777664
Energy: 2.8392064861125874
Energy: 2.6978371465141326
Energy: 2.8392065453708644
Energy: 2.5080867654087124
Energy: 2.6907605805112604
Energy: 2.7531475172206723
Energy: 2.6907605799612724
Energy: 2.8440909962920067
Energy: 2.761364509130929
Energy: 2.7034029205996752
Energy: 2.7613645115766374
Energy: 2.8427071912446764
Energy: 2.84787142565231
Energy: 2.601339772691782
Energy: 2.847871383828568
Energy: 2.703005150627436
Energy: 2.7471151505575957
Energy: 2.349596845080141
Energy: 2.7471151443967865
Energy: 2.719125516877538
Energy: 2.7337049488676013
Energy: 2.7078135609505534
Energy: 2.73370503079931
Energy: 2.5065673320531827
Energy: 2.8045897441912113
Energy: 2.70237910557271
Energy: 2.804589744375104

minimum gb energy = 2.349596845080141 eV
minimum distance =  2.0253831579299 Angstroms
sigma value = 41


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

Energy: 2.487664188373614
Energy: 2.6034111013213654
Energy: 3.5568856326505838
Energy: 2.4757323112533958
Energy: 2.5504137631012984
Energy: 2.7174401475667476
Energy: 2.570539962237572
Energy: 2.717439193262701
Energy: 2.580527686596426
Energy: 2.6022464377328562
Energy: 2.7323302161251584
Energy: 2.6022464377311607
Energy: 2.623348519617263
Energy: 2.624322252755679
Energy: 2.416864515394989
Energy: 2.6243222575014618
Energy: 2.685655116476123
Energy: 2.7036384152460644
Energy: 2.6820432596862083
Energy: 2.703638413769732
Energy: 2.6680943203378367
Energy: 2.8153400753531175
Energy: 2.718810925189372
Energy: 2.8153400749666537
Energy: 2.527746131598799
Energy: 2.9048324997645634
Energy: 2.7236347184684613
Energy: 2.904832499756085
Energy: 2.7733185843427566
Energy: 2.943158331720334
Energy: 2.7158435933328593
Energy: 2.94315833172203
Energy: 2.8036757388581264
Energy: 2.943639801086896
Energy: 2.732466245019592
Energy: 2.943639152733221
Energy: 2.821801380405617
Energy: 2.950431089611622
Energy: 2.7309570210143015
Energy: 2.950431093038927
Energy: 2.7998431005020668
Energy: 2.9642302249057777
Energy: 2.873349425094646
Energy: 2.9642302210702742
Energy: 2.8020995755612557
Energy: 3.000704562534444
Energy: 2.8133685813177025
Energy: 3.0007045625310527
Energy: 2.8557938500236575
Energy: 2.9645551707934943
Energy: 2.836708917832645
Energy: 2.964555194471845
Energy: 2.960158740199513
Energy: 2.9658998166027692
Energy: 2.8090863689040773
Energy: 2.965899834509751
Energy: 2.799091949849658
Energy: 3.0111304466652054
Energy: 2.7772818629475333
Energy: 3.0111304466719884
Energy: 2.8424004715951448
Energy: 2.950375390805013
Energy: 2.863689420295018
Energy: 2.9503770898895603
Energy: 2.8119016691514993
Energy: 2.9643921572527137
Energy: 2.895820512843267
Energy: 2.9643921570883855
Energy: 2.8033448302872377
Energy: 3.0506840284033943
Energy: 2.7951743417847243
Energy: 3.0506840284067858
Energy: 2.8724270647599317
Energy: 2.9866379166527235
Energy: 2.8146746841128483
Energy: 2.9866379166595065
Energy: 2.8329164303668546
Energy: 2.9487478422077995
Energy: 2.847238434883722
Energy: 2.948747842212886
Energy: 2.694252272175503
Energy: 2.95541816173394
Energy: 2.81899448959757
Energy: 2.9554181617271573
Energy: 2.6944900700186607
Energy: 2.9453240115778403
Energy: 2.8429991252705826
Energy: 2.945324011586319
Energy: 2.7478794352319267
Energy: 2.813327358757371
Energy: 2.8058925224320985
Energy: 2.8133273587438055
Energy: 2.7284735310189063
Energy: 2.820454169182159
Energy: 2.5789118999474434
Energy: 2.820454169182159
Energy: 2.683584244210307
Energy: 2.773959293585941
Energy: 2.7068515223890883
Energy: 2.773959295135034
Energy: 2.7297607337377063
Energy: 2.6008387920108564
Energy: 2.621299283452755
Energy: 2.600838791842983
Energy: 2.607863932796578
Energy: 2.614868871409535
Energy: 2.5647730560508952
Energy: 2.614868871362056
Energy: 2.693155408997963
Energy: 2.872354575567765
Energy: 2.537228601804064
Energy: 2.872354575796529
Energy: 2.605449551192623
Energy: 2.5923228871432675
Energy: 2.2502495853709106
Energy: 2.5923228870669615
Energy: 2.5766299846800096
Energy: 2.6013391813926487
Energy: 2.4735003581226365
Energy: 2.601339181385866
Energy: 2.552766582432637
Energy: 2.5637251513141406
Energy: 2.5910561092719564
Energy: 2.5637251488106814
Energy: 2.256847674073027
Energy: 2.5969441939335938
Energy: 2.606033678339702
Energy: 2.5969441938861144

minimum gb energy = 2.2502495853709106 eV
minimum distance =  2.02547481218053 Angstroms
sigma value = 15


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

Energy: 2.184798211182258
Energy: 2.434571006579214
Energy: 3.2594345476587043
Energy: 2.3345149462570696
Energy: 2.4153551231787267
Energy: 2.5759063849793717
Energy: 2.5678568558298793
Energy: 2.575906384982245
Energy: 2.4377706856791286
Energy: 2.4379174348638504
Energy: 2.629421954724056
Energy: 2.437917434866723
Energy: 2.527070585621216
Energy: 2.4798411697367357
Energy: 2.3426118721377693
Energy: 2.4798411697440486
Energy: 2.569509241738802
Energy: 2.601078930085748
Energy: 2.5456792566053554
Energy: 2.6010789301332826
Energy: 2.5571117132678625
Energy: 2.6245058523973275
Energy: 2.574034556620495
Energy: 2.6245058523973275
Energy: 2.546035613049526
Energy: 2.689290467351772
Energy: 2.614391053669505
Energy: 2.6892904673846814
Energy: 2.6923567695878154
Energy: 2.7270192442887793
Energy: 2.7047672240231257
Energy: 2.7270192442485577
Energy: 2.68165301043379
Energy: 2.7553250419914854
Energy: 2.6226624133284377
Energy: 2.755325041966935
Energy: 2.711665526350958
Energy: 2.7527961823627245
Energy: 2.6477854226252533
Energy: 2.7527961823339946
Energy: 2.685836669263565
Energy: 2.768888611076283
Energy: 2.754543636510122
Energy: 2.7688886110188236
Energy: 2.6621056315552445
Energy: 2.780612199701098
Energy: 2.675413115119398
Energy: 2.7806121997024036
Energy: 2.6601998898194035
Energy: 2.7788079818270375
Energy: 2.685448915886808
Energy: 2.7788079818398352
Energy: 2.806168351354088
Energy: 2.7756935736966097
Energy: 2.669407229183936
Energy: 2.775693573695043
Energy: 2.665949417986646
Energy: 2.7949985917937257
Energy: 2.6555225053820255
Energy: 2.7949985917448847
Energy: 2.656989853248242
Energy: 2.77736388585346
Energy: 2.7459363539674237
Energy: 2.777363885841968
Energy: 2.6479402859494474
Energy: 2.7820742146960122
Energy: 2.839276879230739
Energy: 2.78207421468452
Energy: 2.6696829514265312
Energy: 2.9013376679320104
Energy: 2.6657334907106724
Energy: 2.9013376679377565
Energy: 2.7399792817023974
Energy: 2.783553293982202
Energy: 2.6532609596514036
Energy: 2.7835532939806344
Energy: 2.7465263211203035
Energy: 2.7721693036485835
Energy: 2.653476384148952
Energy: 2.772169303642837
Energy: 2.6538197476896057
Energy: 2.813294162717247
Energy: 2.6680946209128176
Energy: 2.8132941627201205
Energy: 2.6753720513213755
Energy: 2.773141791394255
Energy: 2.7439179337184787
Energy: 2.773141791397128
Energy: 2.6827575336177936
Energy: 2.7797491840757327
Energy: 2.652688251469767
Energy: 2.779749184082785
Energy: 2.6814976753716384
Energy: 2.7794419153141052
Energy: 2.667611164194367
Energy: 2.7794419154044734
Energy: 2.7501998338543268
Energy: 2.770862078840131
Energy: 2.722219191075259
Energy: 2.7708620788171467
Energy: 2.7572313343625594
Energy: 2.7522376118875207
Energy: 2.706243306125149
Energy: 2.7522376119162506
Energy: 2.6329645997827402
Energy: 2.7569446916782114
Energy: 2.682928663829877
Energy: 2.756944691652355
Energy: 2.577842014982654
Energy: 2.7277021737711262
Energy: 2.6942967596123464
Energy: 2.7277021737666867
Energy: 2.63103429564565
Energy: 2.68615836975979
Energy: 2.4964703811166555
Energy: 2.686158369708076
Energy: 2.5749193760441456
Energy: 2.6256170553731404
Energy: 2.642436447307542
Energy: 2.625617055383327
Energy: 2.5591254101588228
Energy: 2.566512197784911
Energy: 2.6955092407944146
Energy: 2.5665121977775986
Energy: 2.4070326585536943
Energy: 2.5004399803720094
Energy: 2.5201540517531162
Energy: 2.5004399803991717
Energy: 2.4813184778553548
Energy: 2.446667323853556
Energy: 2.4233903292447923
Energy: 2.4466673238663534
Energy: 2.5626197696333244
Energy: 2.616699311789405
Energy: 2.407846723894471
Energy: 2.6166993117922783
Energy: 2.4517160561007594
Energy: 2.4470732420722427
Energy: 2.229523734617667
Energy: 2.4470732420751156
Energy: 2.4352033156777315
Energy: 2.4311060773981255
Energy: 2.4811047614049446
Energy: 2.43110607739238
Energy: 2.5349272089892034
Energy: 2.4389417945212335
Energy: 2.434527752290325
Energy: 2.4389417944739598

minimum gb energy = 2.184798211182258 eV
minimum distance =  2.03061154584076 Angstroms
sigma value = 85


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

Energy: 1.5099049805927085
Energy: 2.1610305814186916
Energy: 2.1284056929060773
Energy: 2.009958095835919
Energy: 2.1209307078733985
Energy: 2.245672165705696
Energy: 2.2408293794347314
Energy: 2.2456722396165207
Energy: 2.112271769092994
Energy: 2.1408936022318406
Energy: 2.0645739393130653
Energy: 2.140893602837107
Energy: 2.1452042841190413
Energy: 2.2091961889226055
Energy: 1.967334249874514
Energy: 2.2091961893646626
Energy: 2.2594903041936445
Energy: 2.2855900701416862
Energy: 2.238992096562006
Energy: 2.2855899234905888
Energy: 2.2084908526333837
Energy: 2.3552610440458035
Energy: 2.2522494791000662
Energy: 2.3552610448515416
Energy: 2.067403826652902
Energy: 2.381987742643431
Energy: 2.2512815073750096
Energy: 2.381987742645922
Energy: 2.340890177193776
Energy: 2.3994866672865616
Energy: 2.3757095192340953
Energy: 2.399486657728808
Energy: 2.36925128125493
Energy: 2.442395568779241
Energy: 2.2986502895769165
Energy: 2.4423955687655368
Energy: 2.3297230874842
Energy: 2.4424663440219248
Energy: 2.3734113618183392
Energy: 2.4424663442298717
Energy: 2.3428744404402337
Energy: 2.4744968517345174
Energy: 2.3900679317188347
Energy: 2.474496851728288
Energy: 2.3299747011126155
Energy: 2.5081688842005443
Energy: 2.365183019585264
Energy: 2.5081688842017904
Energy: 2.456239311196356
Energy: 2.4877100702080135
Energy: 2.372298826453826
Energy: 2.487710072114649
Energy: 2.473334217882831
Energy: 2.5263309798614717
Energy: 2.3620498391368256
Energy: 2.52633097985898
Energy: 2.3381870517263885
Energy: 2.55070455411818
Energy: 2.2983704321428244
Energy: 2.550704554126901
Energy: 2.3872921694359337
Energy: 2.5309086319294427
Energy: 2.474150848360142
Energy: 2.530908631924459
Energy: 2.3526134526973044
Energy: 2.515569731634417
Energy: 2.5126279972974745
Energy: 2.5155697322744546
Energy: 2.34835126960216
Energy: 2.6292020751230347
Energy: 2.3487527934717147
Energy: 2.629202072378268
Energy: 2.4864440396383705
Energy: 2.5161813181114496
Energy: 2.3651986868816635
Energy: 2.516181318316905
Energy: 2.4655623367947905
Energy: 2.559565073853738
Energy: 2.3481726734255153
Energy: 2.559565073853738
Energy: 2.3490366552168425
Energy: 2.6328266193470116
Energy: 2.3534101664536773
Energy: 2.6328266193457655
Energy: 2.361671015332617
Energy: 2.5573660099438777
Energy: 2.528455607715937
Energy: 2.557366009941386
Energy: 2.348947371332635
Energy: 2.550067805178326
Energy: 2.487328272515822
Energy: 2.550067805178326
Energy: 2.343910092006827
Energy: 2.557588228925292
Energy: 2.330350431125908
Energy: 2.55758822798885
Energy: 2.4611581866990973
Energy: 2.551582305704318
Energy: 2.3755826986273383
Energy: 2.551582305696843
Energy: 2.410609034861246
Energy: 2.531412597575088
Energy: 2.3094632273972304
Energy: 2.531412603030756
Energy: 2.376686335831934
Energy: 2.5313108596922578
Energy: 2.380604172549717
Energy: 2.5313108524693795
Energy: 2.389865781784284
Energy: 2.52226365310143
Energy: 2.464590847910668
Energy: 2.52226365310143
Energy: 2.3635458704232
Energy: 2.5114465156943493
Energy: 2.4574957956661194
Energy: 2.5114465156980867
Energy: 2.442805704941081
Energy: 2.4875297492653328
Energy: 2.318671999336468
Energy: 2.487529753358698
Energy: 2.4072958431768146
Energy: 2.4065780759014475
Energy: 2.3516821425055303
Energy: 2.406578077634906
Energy: 2.220389648485038
Energy: 2.4638029427247843
Energy: 2.36556662075375
Energy: 2.463802942722293
Energy: 2.374258700000529
Energy: 2.4353481130530468
Energy: 2.3918248611098365
Energy: 2.4353481125075818
Energy: 2.2814816362890067
Energy: 2.295292850602174
Energy: 2.3469665938221187
Energy: 2.295292852450253
Energy: 2.2439666700947996
Energy: 2.3969328292495615
Energy: 2.071993433487789
Energy: 2.3969328274214163
Energy: 2.246798063113294
Energy: 2.3518489417529156
Energy: 2.335321035971185
Energy: 2.3518489417504242
Energy: 2.208164560866028
Energy: 2.262083929141063
Energy: 2.386429596253176
Energy: 2.2620832678276974
Energy: 1.8861482254277837
Energy: 2.142409541546713
Energy: 2.1523397621082427
Energy: 2.1424095415118294
Energy: 2.2213381288039216
Energy: 2.140874418800029
Energy: 2.103284615736387
Energy: 2.1408744188025204
Energy: 2.266251978263647
Energy: 2.301797854343386
Energy: 2.10809767449406
Energy: 2.3017978540133437
Energy: 2.125349670719849
Energy: 2.142539487626537
Energy: 1.8274208157168772
Energy: 2.142539485757278
Energy: 2.1127534362607925
Energy: 2.2494963363003886
Energy: 2.118198554309453
Energy: 2.2494963499080147
Energy: 2.0107280744748444
Energy: 2.1589635146265893
Energy: 2.1183524106590808
Energy: 2.158963514751063

minimum gb energy = 1.5099049805927085 eV
minimum distance =  1.99823412130309 Angstroms
sigma value = 113


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

Energy: 0.05974343744170019
Energy: 0.5145839391450995
Energy: 3.3610818649084484
Energy: 0.06130426759242156
Energy: 0.17510663127282106
Energy: 0.5126810687234981
Energy: 0.17491245041308678
Energy: 0.5126810687262647
Energy: 0.18162066823435552
Energy: 0.5503051105573982
Energy: 0.10717982004029558
Energy: 0.5503051105545249
Energy: 0.18740879056846704
Energy: 0.5181080536292748
Energy: 0.06506350226542679
Energy: 0.5181080536255501
Energy: 0.1701882392790253
Energy: 0.5138553695948276
Energy: 0.17059430231535658
Energy: 0.5138553695939763
Energy: 0.09546235740169125
Energy: 0.5368659066359515
Energy: 0.1897628067665369
Energy: 0.536865906631269

minimum gb energy = 0.05974343744170019 eV
minimum distance =  2.10963869102465 Angstroms
sigma value = 1