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
Atom deletion cutoff distance (as fraction of lattice parameter): cutoff_distance=0.5
Min. number unit cell repetitions along x direction: x_repeat=1
Min. number unit cell repetitions along z direction: z_repeat=1
Min. cell height (Angstroms): min_cell_height=10.0
Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25


Isolated atom energy: 0.0 eV

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

Energy: 0.05293369833545743
Energy: 0.053316111406914043
Energy: 3.0600755147577394
Energy: 0.053316111406914043
Energy: 0.053316111409547756
Energy: 0.05438877322635419
Energy: 1.005298137047236
Energy: 0.05438877322770866
Energy: 3.0600761705994
Energy: 1.005298137047236
Energy: 1.0049575951819685
Energy: 1.0052981370485905
Energy: 0.05331611140826852
Energy: 0.05438877322635419
Energy: 1.005298137047236
Energy: 0.05438877322635419

minimum gb energy = 0.05293369833545743 eV
minimum distance =  2.12825135229426 Angstroms
sigma value = 1


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

Energy: 4.455957137365718
Energy: 2.845081353680666
Energy: 9.450227017491411
Energy: 2.8450813536839514
Energy: 5.055685101673924
Energy: 2.823604684460041
Energy: 3.002514454254549
Energy: 2.82360468442883
Energy: 5.610965689943262
Energy: 2.976282978106799
Energy: 2.902846690765212
Energy: 2.9762829783302056
Energy: 4.411178683871376
Energy: 2.8388604904336963
Energy: 2.9840750205216144
Energy: 2.838860490427125
Energy: 4.422128441720016
Energy: 2.8307733280682283
Energy: 4.5339981700634855
Energy: 2.8307733274623743
Energy: 5.154200129166735
Energy: 2.8689626675955058
Energy: 2.8356342673530204
Energy: 2.868962667562652
Energy: 3.7040117786368416
Energy: 3.472199090814108
Energy: 2.8495760930449174
Energy: 3.4721990946678583
Energy: 2.8326133642172295
Energy: 2.8616790737413176
Energy: 4.5439056498531025
Energy: 2.8616790737363895
Energy: 3.744649034885263
Energy: 2.8607216734796315
Energy: 4.519577702601325
Energy: 2.8607216735042713
Energy: 5.3000744239986215
Energy: 2.8586057862520415
Energy: 3.68220606484826
Energy: 2.8586057755004886
Energy: 2.8887310064038014
Energy: 3.10177780986797
Energy: 4.060173531511812
Energy: 3.101778018577657
Energy: 2.922387736026914
Energy: 2.9008568491428144
Energy: 7.001749053440051
Energy: 2.900856835038383
Energy: 3.7376794085467693
Energy: 3.1071791298884333
Energy: 4.34483150571288
Energy: 3.1071791283844767
Energy: 2.997681033818909
Energy: 2.8332991472014526
Energy: 4.334462200048354
Energy: 2.833299147221165
Energy: 2.9616102602891425
Energy: 2.860497158681827
Energy: 5.066254933359405
Energy: 2.8604971586621146
Energy: 2.9679706968073916
Energy: 2.8616628886465354
Energy: 5.168607787285583
Energy: 2.8616628886071105
Energy: 2.9754121009048
Energy: 3.013202690053365
Energy: 4.335725865297655
Energy: 3.0132026900829327
Energy: 3.742087471889304
Energy: 3.1059074402216953
Energy: 4.3294976297737024
Energy: 3.1059074423185136
Energy: 2.9138623807247135
Energy: 2.902124821319658
Energy: 5.718122418550191
Energy: 2.902124792608281
Energy: 2.9348118048111447
Energy: 3.1053647254997747
Energy: 3.6589715403643344
Energy: 3.1053644957305084
Energy: 5.2833319216876635
Energy: 2.8565296834019853
Energy: 3.6954771884816586
Energy: 2.856529726746442
Energy: 3.742880718619169
Energy: 2.830323351365296
Energy: 4.423768639291261
Energy: 2.8303233518070305
Energy: 3.2889133577122878
Energy: 2.8626295594325066
Energy: 3.719821540828112
Energy: 2.862629559412795
Energy: 4.452362430301531
Energy: 3.140330389885927
Energy: 2.865547710390941
Energy: 3.140330389332639
Energy: 5.241673141289977
Energy: 2.868462103946454
Energy: 2.968448754152301
Energy: 2.868462103957953
Energy: 4.424386814130215
Energy: 3.0171577900246254
Energy: 4.539444291538524
Energy: 3.0171577900541937
Energy: 4.426825405545019
Energy: 2.8391185893141726
Energy: 2.983685581121106
Energy: 2.8391185893519544
Energy: 6.092573573532636
Energy: 2.975511446501882
Energy: 3.035058853958742
Energy: 2.97551144988418
Energy: 5.0293046101724395
Energy: 2.9170395516190855
Energy: 3.010690630218005
Energy: 2.9170395516174428
Energy: 4.253939958200336
Energy: 3.1481143475752416
Energy: 2.9815813320390165
Energy: 3.148114347567028
Energy: 5.050936309099801
Energy: 2.827694559083246
Energy: 2.977916752181539
Energy: 2.827694559106244
Energy: 5.07995354413717
Energy: 2.8844194634980522
Energy: 2.9272922145861635
Energy: 2.8844194634766978
Energy: 4.423511614329714
Energy: 2.8399451420363846
Energy: 3.008077396214136
Energy: 2.8399451420692374

minimum gb energy = 2.82360468442883 eV
minimum distance =  2.01865724248795 Angstroms
sigma value = 1


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

Energy: 4.993856621149982
Energy: 2.964154390790295
Energy: 9.782061648813299
Energy: 2.9641543913351547
Energy: 4.659934687883828
Energy: 2.872147833106499
Energy: 3.222642010950874
Energy: 2.872147833089642
Energy: 4.898847834139973
Energy: 3.091326426366482
Energy: 3.0843711558286446
Energy: 3.0913264178894915
Energy: 2.679916583990534
Energy: 3.3542593110202414
Energy: 3.2280385907509803
Energy: 3.3542593110577013
Energy: 2.837742716995552
Energy: 3.0115910972217126
Energy: 5.145806926173434
Energy: 3.0115910971411752
Energy: 4.898975620810796
Energy: 3.002533196743563
Energy: 3.011363896690814
Energy: 3.0025331967510547
Energy: 3.001895424032673
Energy: 3.1400358021098445
Energy: 3.012406908068283
Energy: 3.1400357905925373
Energy: 2.997045361870904
Energy: 2.992547443270387
Energy: 5.157539358908554
Energy: 2.992547443255403
Energy: 3.103693592559483
Energy: 2.8511672163914414
Energy: 4.956575243706186
Energy: 2.851167216428901
Energy: 3.2279364525348093
Energy: 2.8649820345155144
Energy: 2.860096035966735
Energy: 2.86498203368239
Energy: 3.017637511153248
Energy: 2.9980554489384863
Energy: 4.94646464711983
Energy: 2.9980554489815643
Energy: 3.0125560271867844
Energy: 3.0070141356340536
Energy: 6.677455942416504
Energy: 3.0070141356452913
Energy: 3.22660849212015
Energy: 3.407400510255216
Energy: 4.639982829074118
Energy: 3.407400510217757
Energy: 3.226608511640761
Energy: 3.4070136967342983
Energy: 4.639884710348329
Energy: 3.407013696633159
Energy: 3.0123918342954656
Energy: 3.007017792017167
Energy: 6.6774601216421345
Energy: 3.007017792004056
Energy: 3.017967339589671
Energy: 2.99676900067097
Energy: 4.949884514728777
Energy: 2.9967690007177943
Energy: 3.2279364627097182
Energy: 2.8648748381379683
Energy: 2.859373958274561
Energy: 2.864874839534511
Energy: 3.103306351101197
Energy: 2.8530351882879508
Energy: 4.956721940365158
Energy: 2.8530351882242706
Energy: 2.990262079999988
Energy: 2.992717314014193
Energy: 5.1575393589216665
Energy: 2.9927173138495435
Energy: 2.99504511539668
Energy: 3.1917666797144846
Energy: 3.0124111578993547
Energy: 3.1917666795346813
Energy: 4.899959567272799
Energy: 3.0025795420450545
Energy: 3.011362008993796
Energy: 3.0025795420637844
Energy: 2.8409463193786544
Energy: 3.011541924934401
Energy: 5.145806926926022
Energy: 3.01154192500353
Energy: 2.848283403289433
Energy: 3.3546594710429876
Energy: 3.228038591286475
Energy: 3.35465947106359
Energy: 4.899240522998191
Energy: 3.0075901709104578
Energy: 3.084966957950727
Energy: 3.0073074329327834
Energy: 4.659789961098594
Energy: 2.8733251626280016
Energy: 3.222631225344587
Energy: 2.8733251627420815
Energy: 4.993856621140618
Energy: 2.964154391003812
Energy: 9.78206164878146
Energy: 2.9641543912471255
Energy: 4.659934687814529
Energy: 2.8721478327208407
Energy: 3.22263468583609
Energy: 2.872147833065294
Energy: 4.8988478343647275
Energy: 3.09132641228442
Energy: 3.084371155559109
Energy: 3.091326411060019
Energy: 2.8079085728811735
Energy: 3.3542593110333527
Energy: 3.2280385974457704
Energy: 3.354259311068939

minimum gb energy = 2.679916583990534 eV
minimum distance =  2.01565686269162 Angstroms
sigma value = 25


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

Energy: 4.167771580313695
Energy: 4.066303086689766
Energy: 9.586443236748373
Energy: 4.066317261444268
Energy: 4.938406807176686
Energy: 2.949191546292409
Energy: 3.2162373274808163
Energy: 2.9491915451803217
Energy: 5.125535175296117
Energy: 2.93171427353812
Energy: 3.070116444500389
Energy: 2.931712629673231
Energy: 4.171617369604753
Energy: 2.910201967668873
Energy: 3.1638026868280287
Energy: 2.9102019717843
Energy: 4.208276674743171
Energy: 2.87746162156902
Energy: 4.061536593253606
Energy: 2.8774614929649935
Energy: 5.155517881420876
Energy: 2.9390591858225417
Energy: 2.9649805075292295
Energy: 2.939059148986481
Energy: 3.071801369253689
Energy: 3.1804581451040947
Energy: 2.9422251123563896
Energy: 3.1804581451607037
Energy: 3.078322598925504
Energy: 3.0366887002581393
Energy: 5.3624299196848675
Energy: 3.036688681206871
Energy: 3.100579632317948
Energy: 3.2412246072842503
Energy: 4.193397148824282
Energy: 3.2412246057630347
Energy: 3.214199152629755
Energy: 2.8406801247205697
Energy: 4.16438776284914
Energy: 2.840680130035077
Energy: 3.20793020458038
Energy: 3.2657857408748687
Energy: 5.0177236764950655
Energy: 3.2657860221440767
Energy: 3.106951583640145
Energy: 3.0731378741558633
Energy: 4.982156247744315
Energy: 3.073137873045953
Energy: 3.141846042359173
Energy: 2.839140939063797
Energy: 4.1660391264199355
Energy: 2.83914093866991
Energy: 3.183833652936986
Energy: 3.2718868776318937
Energy: 4.169604748178093
Energy: 3.271886877599234
Energy: 3.0682240857976852
Energy: 3.0434952418645067
Energy: 6.635790295942635
Energy: 3.04349495796635
Energy: 3.076642046153807
Energy: 2.867244895437919
Energy: 2.949565539655484
Energy: 2.86736371047699
Energy: 6.414005580652147
Energy: 2.9616670800218388
Energy: 2.9448744075451363
Energy: 2.9616670891427
Energy: 4.32027411031379
Energy: 2.8933353875766255
Energy: 4.090159141304002
Energy: 2.89333529584785
Energy: 3.6061581569852827
Energy: 2.91755207521982
Energy: 3.2656946368367494
Energy: 2.9175520749413275
Energy: 3.917356972048645
Energy: 2.9170293691355784
Energy: 3.036823330684845
Energy: 2.9170295080988344
Energy: 4.918581196851973
Energy: 2.8774409844898186
Energy: 3.0274188544108074
Energy: 2.8774411262103836
Energy: 4.1674876394105365
Energy: 2.8503206967715053
Energy: 3.1150338422857913
Energy: 2.850320696797633
Energy: 4.845076177539001
Energy: 3.1718655916630807
Energy: 3.034053764180654
Energy: 3.1718654231001024
Energy: 5.141964882515313
Energy: 3.0168793296491594
Energy: 3.3421703057072856
Energy: 3.0168807987856487
Energy: 4.249064101951615
Energy: 2.8618056109350967
Energy: 2.96152096832369
Energy: 2.86180509258002

minimum gb energy = 2.83914093866991 eV
minimum distance =  2.02809279130658 Angstroms
sigma value = 9


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

Energy: 0.17577905331811428
Energy: 0.15396587020966282
Energy: 10.288719880826584
Energy: 0.2935801623100178
Energy: 2.864410270079197
Energy: 2.469722348010184
Energy: 2.7527049413437443
Energy: 2.332822944935641
Energy: 0.4031275137405068
Energy: 3.404409907509595
Energy: 3.514741211858935
Energy: 3.4069723359537503
Energy: 2.515416634754638
Energy: 0.7241613772874886
Energy: 2.7693764209520197
Energy: 2.762559500351008
Energy: 2.5806768804356333
Energy: 2.5960642482057783
Energy: 2.4698564687295264
Energy: 2.5222829930791644
Energy: 4.054633681502411
Energy: 2.5246315300577216
Energy: 2.1110300303245197
Energy: 0.9657174866188484
Energy: 2.3229405722522682
Energy: 2.668601027313547
Energy: 2.6777549140019556
Energy: 2.6685750869045384
Energy: 3.583549748876101
Energy: 3.5308259306662606
Energy: 5.746896824667722
Energy: 3.530825897858445
Energy: 3.691405514849459
Energy: 2.731353787589219
Energy: 0.25374420148554505
Energy: 2.1415416270864283
Energy: 3.5510696837754945
Energy: 0.14939579626666347
Energy: 0.07627404744334981
Energy: 0.07189995134491438
Energy: 2.353458703361828
Energy: 0.628526689870632
Energy: 5.802092620738244
Energy: 0.819479015006264
Energy: 3.601240260207991
Energy: -0.04395075313247798
Energy: 3.5451176344314512
Energy: 0.21975395209284732
Energy: 3.5556025500841466
Energy: 0.3270693360473081
Energy: 2.541215271282669
Energy: 1.872632547347441
Energy: 3.5549931069387384
Energy: 0.04514972970162446
Energy: 3.554768842196458
Energy: 0.16225406481822796
Energy: 2.3335233829608564
Energy: 2.7152008510366934
Energy: 3.5852417967319234
Energy: 0.6676609671405171
Energy: 3.5454162236181492
Energy: 0.06540818446363807
Energy: 3.601205204596257
Energy: 0.006296077847279351
Energy: 5.759160868487029
Energy: 0.7667852250680169
Energy: 2.7485707353261004
Energy: 1.0775257233974256
Energy: -0.22198837723340029
Energy: -0.03073727043900983
Energy: 3.5511302049313516
Energy: 0.06043923007993438
Energy: 0.05728295072308213
Energy: 1.0701982546376763
Energy: 3.663633862805771
Energy: 1.864641425449886
Energy: 5.711373631909973
Energy: 3.4047988694622786
Energy: 3.5832246450133454
Energy: 3.4617122693721485
Energy: 2.3330634856781094
Energy: 2.2398679944591775
Energy: 2.6093852546258947
Energy: 2.5295235875456834

minimum gb energy = -0.22198837723340029 eV
minimum distance =  2.02919719189433 Angstroms
sigma value = 25


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

Energy: 3.011084162787323
Energy: 3.8772506008805725
Energy: 9.099508216188283
Energy: 3.8772506004183236
Energy: 4.41158186365692
Energy: 3.6984684869143383
Energy: 4.327062518268193
Energy: 3.698468486708765
Energy: 4.296983504442086
Energy: 3.7870589198697466
Energy: 3.7857417584428017
Energy: 3.7870589198665345
Energy: 3.371926143250749
Energy: 3.8340413551565424
Energy: 3.710971950701155
Energy: 3.8340413571535867
Energy: 4.123294513218304
Energy: 3.6960569330807096
Energy: 5.044941316625651
Energy: 3.6960569330839217
Energy: 5.371192779465206
Energy: 3.417085168870596
Energy: 3.4051435539700017
Energy: 3.417085168835263
Energy: 4.2457540782509255
Energy: 3.8321360127396633
Energy: 3.675054818941067
Energy: 3.8321360127075423
Energy: 4.1481435964293745
Energy: 4.189942749170297
Energy: 4.722522856774535
Energy: 4.189942749173508
Energy: 4.2164577585779535
Energy: 3.4339845859907827
Energy: 3.4269778540778395
Energy: 3.433984585997207
Energy: 4.280806438806699
Energy: 3.4407689832897503
Energy: 3.439370790436176
Energy: 3.4407689832479926
Energy: 3.849789809160485
Energy: 3.8320985549495274
Energy: 4.616033562750776
Energy: 3.8320985549655884
Energy: 3.84722476677024
Energy: 3.383313670975084
Energy: 3.7440632519974915
Energy: 3.3833125819499386
Energy: 4.370293243303284
Energy: 3.7312590946081934
Energy: 3.7198644118901263
Energy: 3.7312590946017696
Energy: 4.098250525489249
Energy: 3.431725062343519
Energy: 4.440503861967377
Energy: 3.431725062863585
Energy: 3.6679854386049695
Energy: 3.4391478554534958
Energy: 4.367934385807181
Energy: 3.4391478554502837
Energy: 4.507218848205005
Energy: 3.5819346378211505
Energy: 3.7497302565912474
Energy: 3.5819346378211505
Energy: 3.8406640064561075
Energy: 3.4414325264184527
Energy: 3.7285548074225066
Energy: 3.44143252648576

minimum gb energy = 3.011084162787323 eV
minimum distance =  2.01516310736584 Angstroms
sigma value = 17


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

Energy: 4.377811828919535
Energy: 3.8625747003903057
Energy: 8.243908012882931
Energy: 3.862574700392125
Energy: 4.329308966542179
Energy: 4.2869453948879555
Energy: 4.373854582798065
Energy: 4.286945394889775
Energy: 4.3103555594325895
Energy: 4.493090016304048
Energy: 4.244174284499063
Energy: 4.4930900162949525
Energy: 4.3142751691218235
Energy: 4.218002401750705
Energy: 4.460934690862945
Energy: 4.218002401774354
Energy: 4.301603110382946
Energy: 4.281229489557074
Energy: 4.472762596179945
Energy: 4.281229489553435
Energy: 5.204043350025703
Energy: 4.016444111105804
Energy: 3.9314674929944164
Energy: 4.016444111114899
Energy: 4.562028158322308
Energy: 4.20430023136358
Energy: 4.519525584324472
Energy: 4.204300231369037
Energy: 4.433931467921064
Energy: 4.302411358330914
Energy: 4.930802002123944
Energy: 4.302411358341829
Energy: 4.421509625802297
Energy: 4.2978897700494025
Energy: 4.144782102611003
Energy: 4.297889770093063
Energy: 4.678733534563737
Energy: 4.332998992105657
Energy: 4.2666675331674195
Energy: 4.332998992107475
Energy: 4.138682585067862
Energy: 4.119160693830826
Energy: 4.7138204011152816
Energy: 4.119160693823548
Energy: 4.122524836761567
Energy: 4.304256389902736
Energy: 4.354483246556516
Energy: 4.3042563899009165
Energy: 4.690057324985664
Energy: 4.596699706288568
Energy: 4.463233408932084
Energy: 4.596699706284929
Energy: 4.155516702647592
Energy: 4.11926846904611
Energy: 4.6066628962561875
Energy: 4.119268469055206
Energy: 4.124379202566187
Energy: 4.206877080907776
Energy: 4.974098258892443
Energy: 4.206877080905956
Energy: 4.987750213261453
Energy: 4.303539659069052
Energy: 4.152284898312486
Energy: 4.303539659069052
Energy: 4.380479883255929
Energy: 4.539110118603613
Energy: 4.310178966730466
Energy: 4.539110118590878
Energy: 4.402611877577857
Energy: 4.628933854140742
Energy: 4.486426266765251
Energy: 4.628933854131645
Energy: 4.540375354637113
Energy: 4.025419197037772
Energy: 4.505336630193507
Energy: 4.025419197037772
Energy: 5.169489178901966
Energy: 4.021029895984869
Energy: 4.503844910138355
Energy: 4.021029895984869
Energy: 4.303698773698819
Energy: 4.498557123569861
Energy: 4.896048361352768
Energy: 4.4985571235735
Energy: 4.203168736772187
Energy: 4.304983510552897
Energy: 4.408927516320402
Energy: 4.30498351056745
Energy: 4.757630002790343
Energy: 4.406754450181128
Energy: 4.409760934712224
Energy: 4.406754450181128
Energy: 4.299466199732791
Energy: 4.026347463412857
Energy: 4.524168328098245
Energy: 4.026347463409218
Energy: 4.301016926582439
Energy: 4.128724281496159
Energy: 4.525013185782098
Energy: 4.128724281492521
Energy: 4.688961497683558
Energy: 4.416340264657011
Energy: 4.502833918114506
Energy: 4.416340264655191
Energy: 4.219036800917979
Energy: 4.300773486021649
Energy: 4.412238920605548
Energy: 4.300773485988904
Energy: 4.344058691637589
Energy: 4.307109583307966
Energy: 5.088346601117034
Energy: 4.307109583304328
Energy: 4.298216874882645
Energy: 4.333636065723356
Energy: 4.508524169444896
Energy: 4.333636065721537
Energy: 4.661992223967769
Energy: 4.017719060328382
Energy: 3.9563475206824323
Energy: 4.017719060330201

minimum gb energy = 3.8625747003903057 eV
minimum distance =  2.00655857164389 Angstroms
sigma value = 53


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

Energy: 5.080900160957931
Energy: 5.077542040677899
Energy: 9.405618612831303
Energy: 5.077542040677899
Energy: 3.9716683217719093
Energy: 4.863589466763826
Energy: 4.058544224980704
Energy: 4.8635894667554505
Energy: 4.0205242713058595
Energy: 3.9747148688527587
Energy: 3.9414332253786206
Energy: 3.97471486964392
Energy: 3.9404247186362764
Energy: 3.9740422600339795
Energy: 4.047017285707569
Energy: 3.9740422597158775
Energy: 4.041780201494951
Energy: 4.853630297434795
Energy: 3.990493708472368
Energy: 4.853630297430607
Energy: 9.405618612822925
Energy: 5.077542040682086
Energy: 5.080900160957931
Energy: 5.077542040677899
Energy: 4.058544224984892
Energy: 4.863589466763826
Energy: 3.971668321713372
Energy: 4.863589466751263
Energy: 3.9414332301383426
Energy: 3.9747148690076215
Energy: 4.020512985021903
Energy: 3.974714869099759
Energy: 4.047017270520069
Energy: 3.9740422595819553
Energy: 3.9404247200260443
Energy: 3.974042260239194
Energy: 3.9904937078904195
Energy: 4.853630297401291
Energy: 4.041780201486574
Energy: 4.853630297451548
Energy: 5.080900160957931
Energy: 5.077542040677899
Energy: 9.405618612818737
Energy: 5.077542040682086
Energy: 3.9716683186993063
Energy: 4.863589466768014
Energy: 4.058544224984892
Energy: 4.863589466751263
Energy: 4.020502483439952
Energy: 3.9747148696941768
Energy: 3.941433228719259
Energy: 3.974714869874168

minimum gb energy = 3.9404247186362764 eV
minimum distance =  2.06287235971674 Angstroms
sigma value = 9


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

Energy: 5.117713252026411
Energy: 4.603191808116646
Energy: 7.599502026871754
Energy: 4.603191808107345
Energy: 4.721897856433329
Energy: 4.385569174412964
Energy: 4.47393738184436
Energy: 4.385569174089142
Energy: 4.6092862047602425
Energy: 4.641820189907868
Energy: 4.7051359136077355
Energy: 4.641820189917029
Energy: 4.573776909344545
Energy: 4.819911435078661
Energy: 4.836165666749638
Energy: 4.8199114350771115
Energy: 4.594769649634724
Energy: 4.509349182144731
Energy: 5.036309213483268
Energy: 4.509349182143181
Energy: 5.486540425007811
Energy: 4.991576960514148
Energy: 5.222750149900819
Energy: 4.991576960511048
Energy: 4.665599512290153
Energy: 4.64242513850761
Energy: 4.595895336350244
Energy: 4.64242513849986
Energy: 4.556425177110958
Energy: 4.832453634837962
Energy: 4.493944098674209
Energy: 4.832453634830212
Energy: 4.726294720266861
Energy: 4.642994139413414
Energy: 4.682875613211529
Energy: 4.642994139414965
Energy: 4.782201684951893
Energy: 4.643426204634734
Energy: 4.767858888142099
Energy: 4.643426204634734
Energy: 4.613651378529156
Energy: 4.722709880471759
Energy: 5.222196421688381
Energy: 4.722709880474858
Energy: 4.8574285841287175
Energy: 4.821657156928771
Energy: 4.567803416177902
Energy: 4.821657156942722
Energy: 4.594258840377052
Energy: 4.699356038666379
Energy: 4.73341287571068
Energy: 4.6993560386741295
Energy: 4.583201688794128
Energy: 4.818017470169887
Energy: 4.73738735861141
Energy: 4.818017470172988
Energy: 4.58447225679221
Energy: 4.833916219128318
Energy: 4.583169083731265
Energy: 4.833916219140718
Energy: 5.322486657473217
Energy: 4.699722852461255
Energy: 4.741054354361272
Energy: 4.699722852458156
Energy: 4.9576371168928945
Energy: 4.702129978792509
Energy: 5.28744757240613
Energy: 4.702129978797159
Energy: 4.622411821894395
Energy: 4.706996657546097
Energy: 4.785428781311818
Energy: 4.706996657541446
Energy: 5.4689683382009955
Energy: 4.726485442328292
Energy: 4.527881891823071
Energy: 4.726485442326743
Energy: 4.875704297432398
Energy: 4.7004611831624095
Energy: 4.672593032449522
Energy: 4.700461183153109
Energy: 4.357309021254238
Energy: 4.8337914786885205
Energy: 5.431324156476756
Energy: 4.833791478686971
Energy: 4.83946659507069
Energy: 4.510134869638766
Energy: 5.093417953088586
Energy: 4.510134869641868
Energy: 4.753781493238546
Energy: 4.6056742836893
Energy: 5.204412199149726
Energy: 4.60567428368775
Energy: 4.640898022256715
Energy: 4.6464253441179055
Energy: 5.09224219180816
Energy: 4.646425344103954
Energy: 4.49561381987106
Energy: 4.832900390367856
Energy: 4.4822518216447556
Energy: 4.832900390367856
Energy: 5.181983330236875
Energy: 5.011881082176779
Energy: 4.532336272954829
Energy: 5.01188108216903
Energy: 5.119112441890412
Energy: 4.406640655324413
Energy: 4.843658692038622
Energy: 4.406640655313563
Energy: 5.085460692107567
Energy: 4.400798742866518
Energy: 4.8353689251960725
Energy: 4.400798742846367
Energy: 5.017119775435254
Energy: 5.012194216059017
Energy: 4.593917289613576
Energy: 5.0121942160636666
Energy: 4.492119988144928
Energy: 4.833540114434009
Energy: 4.648657257044705
Energy: 4.833540114423158
Energy: 4.441433518395623
Energy: 4.531219619465862
Energy: 5.229314118139306
Energy: 4.531219619467413
Energy: 4.760877034896738
Energy: 4.503763192582322
Energy: 5.206771884831107
Energy: 4.5037631926458745
Energy: 5.281256024470048
Energy: 4.509597234209391
Energy: 5.211803669347745
Energy: 4.509597234210941
Energy: 4.3767789082888955
Energy: 4.832837985974734
Energy: 5.421185954979177
Energy: 4.832837985963885
Energy: 4.486605682761507
Energy: 4.7000226489395
Energy: 4.665653316308425
Energy: 4.700022648947109

minimum gb energy = 4.357309021254238 eV
minimum distance =  1.97812198542857 Angstroms
sigma value = 73


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

Energy: 5.343047296471801
Energy: 4.834109142671861
Energy: 8.122580452402255
Energy: 4.834109142671861
Energy: 4.853738621531528
Energy: 4.58883918645714
Energy: 4.885751508832725
Energy: 4.588839186619342
Energy: 4.670181555674736
Energy: 5.014547462229746
Energy: 4.4069772789598805
Energy: 5.014547462229746
Energy: 4.793464066424643
Energy: 4.563235026885613
Energy: 5.042665829744524
Energy: 4.563235026888072
Energy: 5.171430630707844
Energy: 4.563798860457778
Energy: 5.193748312842934
Energy: 4.5637988604602375
Energy: 6.017941710880315
Energy: 4.5873306978601205
Energy: 4.324693354839478
Energy: 4.587330697857661
Energy: 4.5722937976656555
Energy: 4.854347012592146
Energy: 4.6334601944453
Energy: 4.854347012597065
Energy: 4.577129826048766
Energy: 4.5627567743999915
Energy: 4.931140609691445
Energy: 4.5627567743999915
Energy: 5.5948899786083
Energy: 5.019542538645216
Energy: 4.720389146408563
Energy: 5.019542538645216
Energy: 4.555694683286491
Energy: 5.015050015553496
Energy: 4.698633602001721
Energy: 5.015050015551037
Energy: 4.569641373066244
Energy: 4.565037832999709
Energy: 6.138148758099292
Energy: 4.565037832994791
Energy: 5.118721963079317
Energy: 4.56600462436784
Energy: 5.281351582032797
Energy: 4.5660046243703
Energy: 5.131023187206421
Energy: 4.580083857335927
Energy: 4.3147211326140935
Energy: 4.580083857338386
Energy: 4.530182993546066
Energy: 5.197716570094295
Energy: 5.922635439271143
Energy: 5.197716570091835
Energy: 4.77659726667892
Energy: 4.565130441771625
Energy: 5.023322002304673
Energy: 4.565130441774085
Energy: 5.377210860840409
Energy: 5.0296864416760645
Energy: 4.351830654917279
Energy: 5.029686441680983
Energy: 5.258164309162432
Energy: 4.322168684100223
Energy: 5.301862860217469
Energy: 4.3221686841149785
Energy: 5.2536120556228045
Energy: 4.325755242526144
Energy: 5.205733696157862
Energy: 4.325755242528603
Energy: 5.392595306964393
Energy: 5.029487804582197
Energy: 5.022439709898514
Energy: 5.029487804582197
Energy: 4.765853098531028
Energy: 4.576916113173157
Energy: 4.382328109133741
Energy: 4.5769161131706975
Energy: 4.564591336964373
Energy: 4.673101314182017
Energy: 5.7783838060725365
Energy: 4.673101314118075
Energy: 5.146306051046984
Energy: 4.577444454832176
Energy: 4.3122408097162115
Energy: 4.577444454834636

minimum gb energy = 4.3122408097162115 eV
minimum distance =  1.97358627104626 Angstroms
sigma value = 7


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

Energy: 5.649341719552643
Energy: 4.301917653068199
Energy: 7.891631050498222
Energy: 4.301917653073416
Energy: 5.432534304204124
Energy: 4.362405084127242
Energy: 4.737583662626191
Energy: 4.362405084127242
Energy: 4.750032276442884
Energy: 4.590643192238338
Energy: 4.590689417049525
Energy: 4.590643192240076
Energy: 4.679671224291859
Energy: 4.158045695519752
Energy: 4.5737072837503066
Energy: 4.158045695509317
Energy: 5.1570674541241655
Energy: 4.589091836428991
Energy: 4.151729315923264
Energy: 4.589091836432469
Energy: 5.154115999340068
Energy: 4.1589907928779954
Energy: 4.1896327705243115
Energy: 4.1589907928797345
Energy: 4.352760101428688
Energy: 4.584538318167702
Energy: 5.479123748660902
Energy: 4.584538318167702
Energy: 4.1908439306009395
Energy: 4.158997490705917
Energy: 5.127919662948296
Energy: 4.158997490704179
Energy: 5.653574816448436
Energy: 4.590023910851646
Energy: 4.590848069498573
Energy: 4.590023910855123
Energy: 4.577849526514906
Energy: 4.159281481769584
Energy: 4.6804756286639035
Energy: 4.1592814817800186
Energy: 4.582872724774467
Energy: 4.589257182482102
Energy: 5.089112826503707
Energy: 4.589257182482102
Energy: 5.477913800068178
Energy: 4.1597431914277605
Energy: 5.523335013759005
Energy: 4.159743191436456
Energy: 5.530241866945522
Energy: 4.160404599886373
Energy: 5.521724620760643
Energy: 4.160404599884634
Energy: 4.584101045496579
Energy: 4.593759760692458
Energy: 5.265731067517259
Energy: 4.593759760692458
Energy: 4.584101144062466
Energy: 4.161122791431566
Energy: 4.664138317959418
Energy: 4.161122791443739
Energy: 5.6424621210210235
Energy: 5.095328194748722
Energy: 4.758882665379785
Energy: 5.095328194746982
Energy: 4.1500737075653555
Energy: 4.160914859045696
Energy: 5.135643979497966
Energy: 4.160914859047435
Energy: 4.153747255060197
Energy: 4.587890358355107
Energy: 5.396296833866137
Energy: 4.587890358356845
Energy: 5.1622245342413
Energy: 4.161181846726043
Energy: 4.150781118175891
Energy: 4.161181846724304
Energy: 5.1493640851111495
Energy: 4.588209037467461
Energy: 4.14848892066814
Energy: 4.5882090374692
Energy: 4.664466286681333
Energy: 4.750423712152644
Energy: 4.57687757064011
Energy: 4.750423712154383
Energy: 4.658481556207443
Energy: 4.589917140604506
Energy: 4.589754276025453
Energy: 4.589917140606244
Energy: 5.1461976346980425
Energy: 4.67475830702588
Energy: 4.768137197344664
Energy: 4.674758307034574
Energy: 5.539582666697224
Energy: 4.164926770009291
Energy: 5.472565329140817
Energy: 4.164926770007552
Energy: 5.4317740797949785
Energy: 4.157257187964451
Energy: 4.72607180467881
Energy: 4.157257187943583
Energy: 5.087734289815631
Energy: 4.5919868292942745
Energy: 4.591287706232544
Energy: 4.591986829292535
Energy: 4.697051350934189
Energy: 4.157258533920523
Energy: 4.574668706852853
Energy: 4.157258533866615
Energy: 5.149826301871324
Energy: 4.590612164367882
Energy: 5.695591022351207
Energy: 4.590612164364405
Energy: 5.119711709355689
Energy: 4.158585557271439
Energy: 4.1802790256546505
Energy: 4.158585557269699
Energy: 5.473796181545236
Energy: 4.64194536636964
Energy: 5.472838175758335
Energy: 4.641945366373117
Energy: 4.180280002439913
Energy: 4.158604484088036
Energy: 5.119711709366124
Energy: 4.158604484088036

minimum gb energy = 4.14848892066814 eV
minimum distance =  1.99046647099764 Angstroms
sigma value = 29


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

Energy: 3.054958579506088
Energy: 4.089652496173392
Energy: 8.4385755027093
Energy: 4.089652496179315
Energy: 5.8845270127846945
Energy: 3.8529533909939873
Energy: 4.030477666814681
Energy: 3.85295339099991
Energy: 5.268165380031433
Energy: 3.94518942166791
Energy: 3.9288734253366497
Energy: 3.94518942166791
Energy: 5.631864927395606
Energy: 4.088716888931322
Energy: 3.9177376455116653
Energy: 4.088716888931322
Energy: 5.081359979841057
Energy: 3.9254640005379136
Energy: 3.913800088023001
Energy: 3.9254640005379136
Energy: 5.21200891575674
Energy: 3.9472354882075447
Energy: 3.9199835916869654
Energy: 3.9472354882134675
Energy: 5.879953695270253
Energy: 3.943229305428827
Energy: 5.468208628387899
Energy: 3.943229305428827
Energy: 3.0726247237240543
Energy: 3.948493581326732
Energy: 7.061968315174336
Energy: 3.948493581326732
Energy: 5.326379370457389
Energy: 4.0338871273831005
Energy: 4.049573645677796
Energy: 4.033887127389024

minimum gb energy = 3.054958579506088 eV
minimum distance =  2.00390876931777 Angstroms
sigma value = 5


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

Energy: 4.030004734991423
Energy: 3.535444612747046
Energy: 7.36610847738606
Energy: 3.5354446127486883
Energy: 4.695231591312748
Energy: 3.406330978184091
Energy: 4.2481597965696665
Energy: 3.4063309781906623
Energy: 3.930278018528384
Energy: 4.1891183648269
Energy: 4.173677615155266
Energy: 4.1891183648269
Energy: 3.932842452395314
Energy: 4.101891345238798
Energy: 4.5853105505277565
Energy: 4.101891345242084
Energy: 3.5807964650229436
Energy: 4.213622800920186
Energy: 3.875087200772916
Energy: 4.213622800915258
Energy: 4.7271882273519354
Energy: 4.454006313866486
Energy: 3.8852548244405845
Energy: 4.454006313871415
Energy: 4.393751122394961
Energy: 3.9994273899213537
Energy: 4.6133429832471275
Energy: 3.999427389916425
Energy: 4.383545782049004
Energy: 4.001451036967498
Energy: 4.585469464653161
Energy: 4.001451036957641
Energy: 5.391138063552688
Energy: 3.7035728783711086
Energy: 4.16762651567311
Energy: 3.7035728783711086
Energy: 4.935188472823055
Energy: 3.704506806390132
Energy: 4.168431510821182
Energy: 3.7045068063967026
Energy: 4.3082183343403475
Energy: 4.21438058253636
Energy: 4.789574680169838
Energy: 4.2143805825412874
Energy: 4.314778803888988
Energy: 4.222033073825143
Energy: 3.85151177518712
Energy: 4.2220330738235
Energy: 4.839601961033593
Energy: 4.352959276717352
Energy: 3.7044630679773425
Energy: 4.352959276712424
Energy: 3.7380147397166477
Energy: 4.206792200583763
Energy: 3.700504171146951
Energy: 4.206792200583763
Energy: 3.925135998578884
Energy: 3.5885318519640794
Energy: 4.730257798349026
Energy: 3.588531851965721
Energy: 5.348370372738797
Energy: 3.732930890813133
Energy: 4.122606152160956
Energy: 3.732930890818061
Energy: 4.576866403371254
Energy: 3.683017245718894
Energy: 4.735790000160237
Energy: 3.683017245712323
Energy: 3.851092140367697
Energy: 4.007272116466021
Energy: 4.659053129846199
Energy: 4.007272116466021
Energy: 4.4000585817360465
Energy: 3.888157251670336
Energy: 4.077891846362589
Energy: 3.8881572516539094
Energy: 4.088149507930781
Energy: 4.24568243832632
Energy: 3.963459660374681
Energy: 4.245682438323034
Energy: 4.0971025628434194
Energy: 4.114492767967898
Energy: 4.4723417504437455
Energy: 4.114492767962971
Energy: 4.398103298792264
Energy: 4.203907549523145
Energy: 4.073284893703038
Energy: 4.203907549570784
Energy: 3.917420583333066
Energy: 4.208066581678092
Energy: 4.06669862366788
Energy: 4.2080665816731635
Energy: 4.484333934339074
Energy: 3.504374063439661
Energy: 5.112665014879068
Energy: 3.5043740634347325
Energy: 4.438949048334683
Energy: 3.5078127561111714
Energy: 5.858886743293936
Energy: 3.507812756112814
Energy: 4.604779300851098
Energy: 4.202683873446535
Energy: 4.065501148530717
Energy: 4.202683873408753
Energy: 3.9380786966871235
Energy: 4.207891319884499
Energy: 4.069137125193663
Energy: 4.207891319877928
Energy: 4.091699465491198
Energy: 4.097617563480736
Energy: 5.109815352714635
Energy: 4.097617563480736
Energy: 4.09808368702902
Energy: 4.218952316468934
Energy: 3.9748359585342463
Energy: 4.218952316363951
Energy: 4.97575935268028
Energy: 4.5684963487862715
Energy: 4.1786618198455185
Energy: 4.568496348782987
Energy: 4.322780017829543
Energy: 4.007221727100366
Energy: 4.593733659442852
Energy: 4.007221727102009
Energy: 4.366223867486062
Energy: 3.6031910975468646
Energy: 4.557167826424973
Energy: 3.6031910975402943
Energy: 5.974623639193282
Energy: 3.6855105990281514
Energy: 4.117569413472377
Energy: 3.6855105990281514

minimum gb energy = 3.406330978184091 eV
minimum distance =  1.9886835665563 Angstroms
sigma value = 1


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

Energy: 3.8394007378229658
Energy: 3.739417272590615
Energy: 7.898481234558405
Energy: 3.739417272595157
Energy: 3.317402002427568
Energy: 3.618211298859678
Energy: 4.094576922950637
Energy: 3.6182112988755777
Energy: 4.553028041745865
Energy: 4.424423375232456
Energy: 4.6616133807495945
Energy: 4.424423375232456
Energy: 4.075064194582285
Energy: 4.449076243402822
Energy: 4.500663154665456
Energy: 4.449076243402822
Energy: 3.5571387409740147
Energy: 3.7436603933498245
Energy: 3.5370102219985498
Energy: 3.7436603933475534
Energy: 3.524011038150773
Energy: 3.5543166988666863
Energy: 3.533006153977203
Energy: 3.5543166988598727
Energy: 4.501199304163448
Energy: 4.429437921068154
Energy: 4.560855094668781
Energy: 4.429437921068154
Energy: 4.498346418304588
Energy: 4.4355474440702825
Energy: 4.541889550791833
Energy: 4.4355474440702825
Energy: 5.605603974607842
Energy: 3.736686375065235
Energy: 3.6556199688247566
Energy: 3.736686375065235
Energy: 5.605603974603402
Energy: 3.7199610196611106
Energy: 3.6562126846797156
Energy: 3.7199610196588395
Energy: 4.49818049700672
Energy: 4.4355671285827105
Energy: 4.541889550789666
Energy: 4.4355671285781675
Energy: 4.5018322791665355
Energy: 4.429451817155182
Energy: 4.560855094675596
Energy: 4.429451817157453
Energy: 3.5237780455137946
Energy: 3.5542695297533364
Energy: 3.532506008300878
Energy: 3.5542695297533364
Energy: 3.557064836085195
Energy: 3.743404298699009
Energy: 3.5305908585761605
Energy: 3.7434042987012806
Energy: 4.075222581984555
Energy: 4.448961187217536
Energy: 4.5004478582707605
Energy: 4.448961187212993
Energy: 4.5530280417322375
Energy: 4.424375593342625
Energy: 4.6616943424841875
Energy: 4.424375593342625
Energy: 3.316895327673527
Energy: 3.61800425104554
Energy: 4.094561913226435
Energy: 3.6180042510364547
Energy: 3.8394007378275083
Energy: 3.739417272592886
Energy: 7.898481233514024
Energy: 3.739417272592886
Energy: 3.317402002425297
Energy: 3.618211298871035
Energy: 4.094576922946095
Energy: 3.6182112988619495
Energy: 4.553028041750408
Energy: 4.424423375232456
Energy: 4.661613380751865
Energy: 4.424423375232456
Energy: 4.075064194582285
Energy: 4.449076243396009
Energy: 4.500663154665456
Energy: 4.449076243400551
Energy: 3.5571387409740147
Energy: 3.7436603933498245
Energy: 3.5370102219735657
Energy: 3.7436603933475534
Energy: 3.524011038150773
Energy: 3.5543166988621437
Energy: 3.5330061539794744
Energy: 3.554316698864415
Energy: 4.501199304163448
Energy: 4.429437921070426
Energy: 4.560855094668781
Energy: 4.429437921068154

minimum gb energy = 3.316895327673527 eV
minimum distance =  2.00638919351764 Angstroms
sigma value = 17


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

Energy: 4.2137336976376405
Energy: 3.507332072001931
Energy: 7.239991179031533
Energy: 3.507332072010354
Energy: 3.7635147111922245
Energy: 3.8041834569194637
Energy: 4.162675876640152
Energy: 3.8041834569347786
Energy: 3.7380174236966486
Energy: 4.072913359374604
Energy: 3.844466486843932
Energy: 4.07291335938175
Energy: 3.951246149947691
Energy: 3.882822848789579
Energy: 4.633677496313232
Energy: 3.882822848795195
Energy: 4.100400949269403
Energy: 4.059241159010577
Energy: 4.214367237389706
Energy: 4.05924115899373
Energy: 4.3982166983161814
Energy: 4.095831634711668
Energy: 4.2009609721687164
Energy: 4.095831634704776
Energy: 3.969077791256727
Energy: 4.262054451529372
Energy: 3.7111475737937183
Energy: 4.2620544515365175
Energy: 3.977280966020311
Energy: 4.253797589253043
Energy: 3.992494988818574
Energy: 4.253797589250236
Energy: 4.289987087672662
Energy: 3.692294763119549
Energy: 4.180717845356705
Energy: 3.6922947631126566
Energy: 4.272905767629171
Energy: 3.692300559303971
Energy: 4.266190886913207
Energy: 3.6923005592942717
Energy: 3.969954049786421
Energy: 3.853546280571497
Energy: 3.9900657639706285
Energy: 3.853546280578388
Energy: 3.9792560827333134
Energy: 3.8544045594055234
Energy: 4.065230643739054
Energy: 3.854404559411139
Energy: 4.27446570869494
Energy: 4.258198280437724
Energy: 4.161488903170806
Energy: 4.258198280387186
Energy: 3.9559235110285247
Energy: 4.057770550694054
Energy: 4.1573667348351515
Energy: 4.057770550691246
Energy: 3.972960592711451
Energy: 4.4612906439238635
Energy: 4.170878304103178
Energy: 4.461290643929479
Energy: 3.849455356547548
Energy: 4.25883628508981
Energy: 3.8352195358778984
Energy: 4.258836285101041
Energy: 4.443050858857471
Energy: 3.706276067903328
Energy: 3.8101255509106005
Energy: 3.706276067896182
Energy: 3.9094581564449884
Energy: 3.9053576406049118
Energy: 4.314533139388756
Energy: 3.905357640602104
Energy: 3.97597190749934
Energy: 3.38536300382628
Energy: 3.813526885799082
Energy: 3.385363003781357
Energy: 4.7942622532270756
Energy: 3.6249793533183574
Energy: 3.753958891151557
Energy: 3.624979353314273
Energy: 3.8975941445996773
Energy: 3.983600436465378
Energy: 4.448254286409454
Energy: 3.98360043646257
Energy: 3.889560083885202
Energy: 4.057007635984139
Energy: 3.5850011209271435
Energy: 4.057007635934876
Energy: 4.351083168393736
Energy: 4.0884496987147925
Energy: 4.371530201427642
Energy: 4.088449698711984
Energy: 4.018542228372058
Energy: 4.262247301050478
Energy: 3.7688371328061137
Energy: 4.262247301053286
Energy: 4.006538616453865
Energy: 4.466161454641797
Energy: 4.454526081000113
Energy: 4.466161454636181
Energy: 3.741281526155489
Energy: 4.062399555447744
Energy: 3.810292214633945
Energy: 4.062399555416859
Energy: 3.940717664858893
Energy: 4.043024356533148
Energy: 4.144039304451902
Energy: 4.043024356534679
Energy: 4.026942465703528
Energy: 3.398801211542537
Energy: 5.323608406231608
Energy: 3.3988012115256914
Energy: 4.094258273021532
Energy: 3.397552794643616
Energy: 4.464805774427209
Energy: 3.39755279462677
Energy: 3.727274904152887
Energy: 4.0677561025986835
Energy: 3.809898445085897
Energy: 4.067756102571883
Energy: 3.7643200723025387
Energy: 4.056541012115716
Energy: 4.146413484724651
Energy: 4.056541012191523
Energy: 4.008972631773699
Energy: 4.463141674944211
Energy: 4.1403984619971865
Energy: 4.463141674937319
Energy: 4.019906465226988
Energy: 4.258543810995287
Energy: 3.7627769870899477
Energy: 4.258543810994011
Energy: 4.35501925280529
Energy: 4.253438866365135
Energy: 3.5886911860479276
Energy: 4.253438866351097
Energy: 3.88249385959778
Energy: 4.056155296421679
Energy: 4.003332313483273
Energy: 4.056155296445416
Energy: 4.035000631094198
Energy: 3.5443253441043447
Energy: 4.2588927848057505
Energy: 3.5443253441451845
Energy: 5.232818933295188
Energy: 3.6285882456912057
Energy: 3.7420445503507764
Energy: 3.6285882456996283
Energy: 3.9842094998696185
Energy: 3.3914184486558785
Energy: 3.9334371528088896
Energy: 3.391418448664301

minimum gb energy = 3.385363003781357 eV
minimum distance =  1.99875743829623 Angstroms
sigma value = 89


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

Energy: 4.0243685519401105
Energy: 3.4023542110696035
Energy: 7.629822821609841
Energy: 3.4023542110622573
Energy: 3.3713035278567594
Energy: 3.9409554714820554
Energy: 4.02521623721409
Energy: 3.9409554714747093
Energy: 4.365865855778455
Energy: 3.6054013822664333
Energy: 3.489415710903974
Energy: 3.6054013822664333
Energy: 4.039172287457384
Energy: 4.021025051023583
Energy: 4.463991061734666
Energy: 4.021025051027257
Energy: 4.076204552375808
Energy: 4.23521148983649
Energy: 3.6635797144978626
Energy: 4.23521148983649
Energy: 4.021857808677319
Energy: 5.067043816066349
Energy: 3.6582561219300955
Energy: 5.067043816066349
Energy: 4.024702870222031
Energy: 3.6022072421653073
Energy: 3.681772713206027
Energy: 3.6022072421653073
Energy: 4.011286439953796
Energy: 4.032008974169357
Energy: 4.937380088174414
Energy: 4.0320089741730305
Energy: 4.36539454836924
Energy: 4.231972624254737
Energy: 3.3610532002196
Energy: 4.23197262425841
Energy: 4.0247441739901095
Energy: 4.221062528852417
Energy: 3.4169179143582067
Energy: 4.2210625288487424
Energy: 3.6693760431456806
Energy: 3.6257951653781015
Energy: 4.940796557189085
Energy: 3.6257951653781015
Energy: 3.668893210873232
Energy: 3.3414748272148382
Energy: 4.9368519969142355
Energy: 3.3414748272295305
Energy: 4.3536744242065835
Energy: 4.2300360883738835
Energy: 3.3627979550688893
Energy: 4.23003608837021
Energy: 4.370841178404993
Energy: 4.227413557405436
Energy: 3.357908796913638
Energy: 4.227413557409109
Energy: 4.023672036598573
Energy: 4.034900256412608
Energy: 4.9399350132777995
Energy: 4.034900256412608

minimum gb energy = 3.3414748272148382 eV
minimum distance =  1.99718278715694 Angstroms
sigma value = 13


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

Energy: 3.486545135667926
Energy: 3.4456704424063087
Energy: 7.192347287588427
Energy: 3.44567044240477
Energy: 3.4560602414448924
Energy: 3.4173841304244665
Energy: 3.5482584375269015
Energy: 3.417384130430625
Energy: 3.912334140556489
Energy: 3.8288803726418417
Energy: 3.7788230454250025
Energy: 3.828880372644921
Energy: 3.959967153568839
Energy: 3.832242789651844
Energy: 3.670259188675561
Energy: 3.8322427896533835
Energy: 3.4826994768866766
Energy: 4.18118827987654
Energy: 3.639894161752177
Energy: 4.18118827987654
Energy: 4.097208699856426
Energy: 4.159579153609631
Energy: 3.9493022301723752
Energy: 4.159579153605011
Energy: 3.829630517417643
Energy: 3.8269351232062663
Energy: 3.8237516100041424
Energy: 3.8269351232047266
Energy: 3.8294816519031034
Energy: 3.778095211575322
Energy: 3.8502123809318842
Energy: 3.7780952115707036
Energy: 3.6136481474703577
Energy: 4.179722414823019
Energy: 3.4497132532158012
Energy: 4.179722414824559
Energy: 4.242757172499305
Energy: 4.166995860896637
Energy: 4.052524811173649
Energy: 4.166995860899716
Energy: 3.6013728289238838
Energy: 3.8231540317583694
Energy: 4.054771520089153
Energy: 3.82315403175529
Energy: 3.6752955091547403
Energy: 3.797539599992467
Energy: 3.8454476762038574
Energy: 3.7975396000063224
Energy: 4.333006054483625
Energy: 3.446035544016872
Energy: 3.3361521902715765
Energy: 3.4460355440076347
Energy: 3.8378805732385786
Energy: 3.4444771816127626
Energy: 3.9073947265222437
Energy: 3.44447718161892
Energy: 3.601709868906892
Energy: 3.8169123065439226
Energy: 3.8981678928663257
Energy: 3.8169123065439226
Energy: 3.6758882731978195
Energy: 3.7993550236130122
Energy: 3.909317945453126
Energy: 3.799355023589919
Energy: 4.3454447894748265
Energy: 4.174787258076027
Energy: 3.4474259982831703
Energy: 4.174787258076027
Energy: 3.6175354379955245
Energy: 4.174301586913909
Energy: 3.9779557675327646
Energy: 4.1743015869154485
Energy: 3.8090677134956925
Energy: 3.8117142525215724
Energy: 3.8452648227355604
Energy: 3.8117142525215724
Energy: 3.8452389384568395
Energy: 3.811837750545487
Energy: 3.809108985914807
Energy: 3.811837750545487
Energy: 3.9778745573950234
Energy: 4.174305336864
Energy: 3.6185328305111515
Energy: 4.174305336865539
Energy: 3.4474149782700176
Energy: 4.174783195103228
Energy: 4.345444789476367
Energy: 4.174783195101688
Energy: 3.909317945473141
Energy: 3.799373972378612
Energy: 3.675890141637227
Energy: 3.7993739723693745
Energy: 3.898167892860168
Energy: 3.8170316012265895
Energy: 3.601983723969508
Energy: 3.8170316012312084
Energy: 3.9072242478284602
Energy: 3.4443916274050683
Energy: 3.837751144853417
Energy: 3.4443916274112265
Energy: 3.3361780820277946
Energy: 3.44547402457442
Energy: 4.33300605450056
Energy: 3.4454740245636435
Energy: 3.845420410884344
Energy: 3.7975571246520308
Energy: 3.6752855295998867
Energy: 3.797557124650491
Energy: 4.054771520112107
Energy: 3.8217912037193353
Energy: 3.600550542581985
Energy: 3.8217912037239548
Energy: 4.052624091259226
Energy: 4.1670516161572655
Energy: 4.240140030776709
Energy: 4.167051616155726
Energy: 3.4537895746399148
Energy: 4.179708878394584
Energy: 3.6140122861588693
Energy: 4.179708878394584
Energy: 3.850224758470186
Energy: 3.7781107835082643
Energy: 3.829418593050477
Energy: 3.77811078352366
Energy: 3.8237528186323866
Energy: 3.826961525878283
Energy: 3.830042618399938
Energy: 3.8269615258798226
Energy: 3.9490890547071116
Energy: 4.159621837890108
Energy: 4.097238232884289
Energy: 4.159621837893186
Energy: 3.639874507973823
Energy: 4.1811727988465766
Energy: 3.4825352882030916
Energy: 4.181172798848117
Energy: 3.6716474686585667
Energy: 3.8275080596165756
Energy: 3.9598657460925577
Energy: 3.827508059613496

minimum gb energy = 3.3361521902715765 eV
minimum distance =  2.01089953981339 Angstroms
sigma value = 37


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

Energy: 3.1612794987300243
Energy: 3.0304900179915157
Energy: 6.860734701357098
Energy: 3.0304900180047594
Energy: 3.1456896114436517
Energy: 3.4304700262636825
Energy: 3.3638766767713983
Energy: 3.4304700262583854
Energy: 4.211715424770106
Energy: 3.5933798237942867
Energy: 3.3487682354019244
Energy: 3.593379823796935
Energy: 3.841590561342698
Energy: 3.7882610354037385
Energy: 3.504603165964923
Energy: 3.78826103540109
Energy: 3.4858244702168735
Energy: 3.6080314434076732
Energy: 4.390427455865441
Energy: 3.6080314434129717
Energy: 3.984107843358194
Energy: 4.014623809044971
Energy: 3.8700853478449018
Energy: 4.014623809047619
Energy: 3.7136644838678787
Energy: 3.6003128316716166
Energy: 3.619297633226454
Energy: 3.600312831668968
Energy: 3.7337017919791986
Energy: 4.530271463702536
Energy: 3.837421573472788
Energy: 4.530271463699886
Energy: 3.753734769497276
Energy: 3.6026075027303346
Energy: 3.833983604304756
Energy: 3.6026075027170914
Energy: 3.994821044597674
Energy: 4.013145931071625
Energy: 3.8397610694456223
Energy: 4.01314593108222
Energy: 3.3323483909693743
Energy: 3.595470222242178
Energy: 4.377531901105939
Energy: 3.5954702222474757
Energy: 3.3352218295012124
Energy: 4.032117667871063
Energy: 3.8620730432602244
Energy: 4.032117667868413
Energy: 4.214091237672773
Energy: 3.6013778772425997
Energy: 3.4962458001463923
Energy: 3.6013778772425997
Energy: 3.2034666150744533
Energy: 3.579113460267598
Energy: 3.4811008514333337
Energy: 3.579113460272896
Energy: 2.8698036384266103
Energy: 2.9827917608934307
Energy: 4.3906153706619095
Energy: 2.982791760898728
Energy: 2.830420184493285
Energy: 3.1222769136931934
Energy: 3.707010737863255
Energy: 3.1222769136931934
Energy: 4.207733652083865
Energy: 3.599181129770272
Energy: 3.497002575460142
Energy: 3.5991811297676235
Energy: 3.8408840646960076
Energy: 3.5837337875438253
Energy: 3.4831546636315194
Energy: 3.5837337875438253
Energy: 3.3326851481991495
Energy: 3.5928025109209623
Energy: 4.388909603320509
Energy: 3.5928025109183137
Energy: 3.328122201004385
Energy: 4.039429041920233
Energy: 4.388850503317316
Energy: 4.039429041922881

minimum gb energy = 2.830420184493285 eV
minimum distance =  1.9966800767121 Angstroms
sigma value = 25


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

Energy: 2.5454606311729555
Energy: 3.0424271164206074
Energy: 5.862589146388923
Energy: 3.0424271164123344
Energy: 2.876133133331209
Energy: 3.211846124268293
Energy: 3.1688019929550064
Energy: 3.2118461242703615
Energy: 3.6756794105464556
Energy: 3.1048552305042496
Energy: 2.8387834026205527
Energy: 3.1048552305063177
Energy: 3.4023153296724358
Energy: 3.37379731435971
Energy: 3.1517888073875757
Energy: 3.3737973143659157
Energy: 3.151074246565078
Energy: 3.3965036549484457
Energy: 3.7891818058455646
Energy: 3.396503654956719
Energy: 3.389955498845948
Energy: 3.5767162652132782
Energy: 3.585365163017781
Energy: 3.576716265217415
Energy: 3.371675791041797
Energy: 3.400352276805717
Energy: 3.421239428186283
Energy: 3.4003522768119216
Energy: 3.6532988036370364
Energy: 3.656018466945998
Energy: 3.6979512098544407
Energy: 3.656018466945998
Energy: 3.270799130769107
Energy: 3.3985760970353263
Energy: 3.492417577372103
Energy: 3.3985760970125747
Energy: 3.626042834387036
Energy: 3.957756436734915
Energy: 3.523855302373541
Energy: 3.9577564367369833
Energy: 3.1581711242303343
Energy: 3.4146005112043016
Energy: 3.6204488186897335
Energy: 3.4146005112105065
Energy: 3.663467895127769
Energy: 3.657497023233596
Energy: 3.6901195212173414
Energy: 3.6574970232294595
Energy: 3.4156191465474115
Energy: 3.395629300091832
Energy: 3.3829152421772184
Energy: 3.3956293000980367
Energy: 3.5933567605033288
Energy: 3.659784090591073
Energy: 3.3766893748951423
Energy: 3.6597840905952097
Energy: 3.1351198301732235
Energy: 3.3964360198365
Energy: 3.8079497590827107
Energy: 3.3964360198592516
Energy: 3.2909221933342616
Energy: 3.3792470502303154
Energy: 3.420940545501634
Energy: 3.3792470502344525
Energy: 3.6670351300107913
Energy: 3.1166400318644665
Energy: 2.8881680053117553
Energy: 3.1166400318644665
Energy: 3.0417251753175654
Energy: 3.0377895276900553
Energy: 3.0090932171666913
Energy: 3.0377895277107387
Energy: 2.592787923230263
Energy: 3.0442353665787683
Energy: 3.7846382734726207
Energy: 3.0442353665766997
Energy: 2.8552077723778133
Energy: 3.0140100988919563
Energy: 3.1835753101072317
Energy: 3.0140100988733414
Energy: 3.674138623440908
Energy: 3.114583731432986
Energy: 2.888033753417319
Energy: 3.114583731432986
Energy: 3.497982112564178
Energy: 3.328789056300586
Energy: 3.023521016614357
Energy: 3.328789056300586
Energy: 3.1332918034080808
Energy: 3.3970527721911137
Energy: 3.78246984694161
Energy: 3.39705277218284
Energy: 3.199102573129901
Energy: 3.3813862849764464
Energy: 3.611407977678659
Energy: 3.381386284974378
Energy: 3.369407525315497
Energy: 3.3984650365778757
Energy: 3.331004819312684
Energy: 3.398465036582013
Energy: 3.8731571972603174
Energy: 3.6640235148165554
Energy: 3.321753965883963
Energy: 3.664023514820692

minimum gb energy = 2.5454606311729555 eV
minimum distance =  2.0058230004767 Angstroms
sigma value = 41


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

Energy: 2.5627571657888923
Energy: 2.789711958464382
Energy: 5.1430922138425395
Energy: 2.7897119584609906
Energy: 2.760794479727803
Energy: 3.036393218498266
Energy: 2.9017261251854016
Energy: 3.036393218513373
Energy: 3.285804365452395
Energy: 2.9479825039130048
Energy: 2.831708380000518
Energy: 2.9479825038960477
Energy: 3.1078512825848654
Energy: 3.1390057937812887
Energy: 2.9856257785832483
Energy: 3.1390057937812887
Energy: 2.970137416496745
Energy: 2.9770535872291255
Energy: 3.3979440460919776
Energy: 2.977053587225734
Energy: 3.0755263052275006
Energy: 3.2398786190150064
Energy: 3.100564457488877
Energy: 3.2398786190150064
Energy: 3.4768985690299936
Energy: 3.161120698124484
Energy: 2.944792421596662
Energy: 3.1611206981261795
Energy: 3.35304587769412
Energy: 3.3429532899816086
Energy: 3.16095486077918
Energy: 3.3429532899697385
Energy: 3.1236933639284814
Energy: 3.160496553855128
Energy: 3.294945503494889
Energy: 3.1604965538585192
Energy: 3.3377441811999553
Energy: 3.5263215784964763
Energy: 3.338420649856551
Energy: 3.5263215784846067
Energy: 3.333494638632158
Energy: 3.185007999382779
Energy: 3.117788562379103
Energy: 3.1850079993810834
Energy: 3.3143230211950296
Energy: 3.5333492601353433
Energy: 3.2816531992609406
Energy: 3.5333492601353433
Energy: 3.3236728846663923
Energy: 3.180573253813798
Energy: 3.1313809813420344
Energy: 3.180573253818885
Energy: 3.376057616504765
Energy: 3.333238573776419
Energy: 3.323930722794025
Energy: 3.333238573784897
Energy: 3.1365809655599426
Energy: 3.1602915561206384
Energy: 3.29103067938461
Energy: 3.1602915561189424
Energy: 3.090068286293596
Energy: 3.3342040520283325
Energy: 3.3096410881574863
Energy: 3.334204052031724
Energy: 3.4889692779371106
Energy: 3.1628105021828876
Energy: 2.9657875476318756
Energy: 3.162810502179496
Energy: 3.1271566219041462
Energy: 3.1470579285439917
Energy: 3.1036875840607903
Energy: 3.1470579285473836
Energy: 2.919510216035199
Energy: 2.982241090067527
Energy: 3.447530752004207
Energy: 2.982241090064136
Energy: 2.934809661019895
Energy: 3.0599009900803797
Energy: 2.970144270664544
Energy: 3.0599009900786838
Energy: 3.320362496858163
Energy: 2.9439132049507535
Energy: 2.764907761943521
Energy: 2.9439132049473624
Energy: 2.767219298334132
Energy: 2.8271751368377975
Energy: 2.880309431500002
Energy: 2.8271751368344065
Energy: 2.601053153413542
Energy: 2.763431922060735
Energy: 3.3964546209200264
Energy: 2.763431922060735
Energy: 2.864319508571952
Energy: 2.864747866293815
Energy: 2.9714790170612346
Energy: 2.864747866298902
Energy: 3.2943249701453863
Energy: 2.943549616364657
Energy: 2.764999268999967
Energy: 2.94354961637144
Energy: 3.1691223809954807
Energy: 2.930690369306616
Energy: 2.903797851989312
Energy: 2.9306903693083117
Energy: 2.9196051833971026
Energy: 2.981137687357591
Energy: 3.402032440919469
Energy: 2.9811376873592867
Energy: 2.932232160403662
Energy: 3.1225677095590383
Energy: 3.3669989943651735
Energy: 3.1225677095539512
Energy: 3.5332375513362235
Energy: 3.1574206315100026
Energy: 2.965873996854152
Energy: 3.157420631506611
Energy: 3.341041759446383
Energy: 3.1479887199135055
Energy: 3.104318438886917
Energy: 3.1479887199135055
Energy: 3.13751375575043
Energy: 3.158790250617178
Energy: 3.2772972379075878
Energy: 3.1587902506086993
Energy: 3.093288234488541
Energy: 3.3346731214792618
Energy: 3.535943274521175
Energy: 3.334673121484349

minimum gb energy = 2.5627571657888923 eV
minimum distance =  2.01039844943844 Angstroms
sigma value = 15


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

Energy: 2.649472780989794
Energy: 2.6396665692341483
Energy: 4.542604460875005
Energy: 2.639666569228403
Energy: 2.643958510278652
Energy: 2.7874264663615134
Energy: 2.819613518991969
Energy: 2.7874264663615134
Energy: 2.94318680412867
Energy: 2.69902095855597
Energy: 2.6276676183807424
Energy: 2.6990209584943314
Energy: 2.759531630913153
Energy: 2.860357151348944
Energy: 2.7369817165446113
Energy: 2.860357151382114
Energy: 2.6914974891485146
Energy: 2.816143065241503
Energy: 3.072246459559464
Energy: 2.8161430652399355
Energy: 2.7659902600951862
Energy: 2.934344330320998
Energy: 2.8838271850322
Energy: 2.934344330323871
Energy: 3.217712607459604
Energy: 2.8475299869052733
Energy: 2.694943827525964
Energy: 2.8475299868292696
Energy: 2.8625592859337727
Energy: 3.002148160071807
Energy: 2.8845432332851026
Energy: 3.002148160064755
Energy: 2.776442509773941
Energy: 2.962891219427945
Energy: 3.0548321597055574
Energy: 2.9628912194266395
Energy: 2.9419607662132963
Energy: 3.055340381776014
Energy: 3.059134742939447
Energy: 3.0553403817775813
Energy: 3.0532586590870996
Energy: 2.999366371743484
Energy: 2.772674712412172
Energy: 2.9993663717450514
Energy: 3.0559982961126915
Energy: 3.2016342641328857
Energy: 3.0615710807241516
Energy: 3.2016342641341917
Energy: 2.8840618701359455
Energy: 2.9682447847354343
Energy: 2.902585967824203
Energy: 2.9682447847398743
Energy: 2.988850444340341
Energy: 3.203655094793369
Energy: 3.071905289808904
Energy: 3.203655094793369
Energy: 2.906748342566944
Energy: 2.960532871409929
Energy: 2.889919726964874
Energy: 2.9605328714172416
Energy: 3.054396107602557
Energy: 3.2046081340759445
Energy: 3.064344256773918
Energy: 3.204608134073071
Energy: 3.041641700715944
Energy: 2.9401418343159964
Energy: 2.788937620261867
Energy: 2.940141834317563
Energy: 3.0863933609000953
Energy: 3.0646960948229913
Energy: 2.8595982856739144
Energy: 3.064696094805753
Energy: 2.7791857071508748
Energy: 2.9522296146538745
Energy: 3.0342488733396564
Energy: 2.9522296146567477
Energy: 2.8667245856417787
Energy: 3.0578350350420154
Energy: 2.882154344294196
Energy: 3.0578350350420154
Energy: 3.224992590246738
Energy: 2.8194264078593605
Energy: 2.672745013409625
Energy: 2.8194264078523084
Energy: 2.9031721842471474
Energy: 2.8741653306347907
Energy: 2.7513220668685348
Energy: 2.874165330629045
Energy: 2.6834268724988313
Energy: 2.808229633145265
Energy: 3.1141670860915114
Energy: 2.8082296331583243
Energy: 2.765620311428823
Energy: 2.813420873303028
Energy: 2.785227890577662
Energy: 2.8134208733087736
Energy: 2.9536535078938133
Energy: 2.6858572607705287
Energy: 2.6098593064729982
Energy: 2.685857260784893
Energy: 2.6477106200172797
Energy: 2.6801548315113815
Energy: 2.6559660458490653
Energy: 2.680154831507203
Energy: 2.6310296539785227
Energy: 2.633837118056833
Energy: 3.054794044078911
Energy: 2.633837118068325
Energy: 2.6368188363100273
Energy: 2.7002858014423015
Energy: 2.819522045793989
Energy: 2.7002858014336826
Energy: 2.9487773561801287
Energy: 2.685075995468687
Energy: 2.6099292341810867
Energy: 2.6850759954527548
Energy: 2.9401507192385994
Energy: 2.7552309233852013
Energy: 2.6841667414906474
Energy: 2.7552309233852013
Energy: 2.684457651984009
Energy: 2.8076532121865543
Energy: 3.058062211008503
Energy: 2.8076532121808078
Energy: 2.7729126282201397
Energy: 2.891145148182912
Energy: 2.9566815342318886
Energy: 2.8911451481857853
Energy: 3.2154287441568514
Energy: 2.8196067461539753
Energy: 2.6720316520359835
Energy: 2.8196067461497965
Energy: 3.072326127465561
Energy: 2.92358449368572
Energy: 2.74923800799572
Energy: 2.9235844935969184
Energy: 2.7788042458885136
Energy: 2.9380745710292673
Energy: 3.202643560593565
Energy: 2.9380745710190808
Energy: 2.9451455303897394
Energy: 3.05844868192739
Energy: 3.058150741981915
Energy: 3.058448681931569
Energy: 3.0480903363122067
Energy: 2.9401675654022057
Energy: 2.7878804747335235
Energy: 2.940167565403772

minimum gb energy = 2.6098593064729982 eV
minimum distance =  2.01562871673831 Angstroms
sigma value = 85


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

Energy: 2.2968851517654882
Energy: 2.2400581061477065
Energy: 4.027885797780398
Energy: 2.240058106146461
Energy: 2.1732827588181745
Energy: 2.2960985629205775
Energy: 2.239158768070497
Energy: 2.2960985629180852
Energy: 2.7191472005078676
Energy: 2.193358499808706
Energy: 2.2829068300212683
Energy: 2.1933584997950017
Energy: 2.4191008538166767
Energy: 2.3053359301439573
Energy: 2.235566310151588
Energy: 2.305335930142711
Energy: 2.3445137616670535
Energy: 2.316040878029199
Energy: 2.823388004186276
Energy: 2.316040878030445
Energy: 2.473100996903
Energy: 2.285273501610404
Energy: 2.3503721032666207
Energy: 2.2852735016128958
Energy: 2.9536821159566307
Energy: 2.269918338319846
Energy: 2.29103604779513
Energy: 2.2699183383347967
Energy: 2.562013472250449
Energy: 2.578325797415111
Energy: 2.4495013942169237
Energy: 2.5783257974437657
Energy: 2.281794448098641
Energy: 2.4533520935223843
Energy: 3.041904098059188
Energy: 2.4533520935261217
Energy: 2.6112002987581686
Energy: 0.5880732971940522
Energy: 2.582912307360828
Energy: 0.5880732972052651
Energy: 2.7762152430734344
Energy: 2.481636353644419
Energy: 2.40140931403022
Energy: 2.4816363536344523
Energy: 2.831459567220872
Energy: 2.785266561579563
Energy: 2.625187405219098
Energy: 2.785266561580809
Energy: 2.3847307469527883
Energy: 2.4395653119868754
Energy: 2.7794854384661223
Energy: 2.4395653119856293
Energy: 2.8250198239383133
Energy: 3.0117235404299083
Energy: 2.827894641916634
Energy: 3.0117235404373837
Energy: 2.5693233867754266
Energy: 2.4390440609327997
Energy: 2.5740820421031234
Energy: 2.4390440609303075
Energy: 2.815348732649836
Energy: 3.027570988221278
Energy: 2.8327474659439518
Energy: 3.0275709882200323
Energy: 2.5248554010002664
Energy: 2.4489847481415485
Energy: 2.5630706703485107
Energy: 2.4489847481440403
Energy: 2.8207959561929843
Energy: 3.027483404598983
Energy: 2.8300180601643206
Energy: 3.027483404593999
Energy: 2.3387986424297544
Energy: 2.4524513514116686
Energy: 2.782356879340044
Energy: 2.4524513514066855
Energy: 2.5923424980666723
Energy: 2.8092034551831246
Energy: 2.8104141010520562
Energy: 2.8092034551843703
Energy: 2.7691458787111607
Energy: 2.4359603941267665
Energy: 2.346284810350398
Energy: 2.4359603941267665
Energy: 2.608304457416206
Energy: 2.7892436713252162
Energy: 2.5856627267032897
Energy: 2.7892436713252162
Energy: 2.2463801764880573
Energy: 2.436970001509626
Energy: 3.0178722279521466
Energy: 2.436970001512118
Energy: 2.371269895104829
Energy: 2.5141042540168685
Energy: 2.589339108447961
Energy: 2.5141042540268352
Energy: 2.956404827226641
Energy: 2.387116611745213
Energy: 2.24275860071497
Energy: 2.3871166117389833
Energy: 2.4711023603197297
Energy: 2.4551346130730773
Energy: 2.354138181258759
Energy: 2.4551346130581266
Energy: 2.0651096995824614
Energy: 2.3182015183188907
Energy: 2.829768200116211
Energy: 2.3182015183139075
Energy: 2.24454495172041
Energy: 2.321177048044823
Energy: 2.439143288977665
Energy: 2.3211770480485603
Energy: 2.71526970361655
Energy: 2.0404283891770603
Energy: 2.048159323975406
Energy: 2.0404283891695854
Energy: 2.2153302543255515
Energy: 2.211153638611483
Energy: 2.237780962798226
Energy: 2.2111536386127293
Energy: 1.961344783391137
Energy: 1.9823287670250624
Energy: 2.824062924351587
Energy: 1.982328767027554
Energy: 2.132440307512301
Energy: 2.2318742860690453
Energy: 2.4276243775509134
Energy: 2.231874286066553
Energy: 2.7163995174954114
Energy: 2.036636625943892
Energy: 2.04878111934272
Energy: 2.036636625945138
Energy: 2.424384260996515
Energy: 2.3202572343817085
Energy: 2.231696588362912
Energy: 2.3202572343842003
Energy: 2.064872563922363
Energy: 2.313398034140003
Energy: 2.825494242751703
Energy: 2.313398034111348
Energy: 2.2523804080735443
Energy: 2.3437242161057696
Energy: 2.5872880947442676
Energy: 2.3437242161107528
Energy: 2.955489188647529
Energy: 2.3844797676900087
Energy: 2.2430370637956307
Energy: 2.3844797676663365
Energy: 2.620955455568338
Energy: 2.5159020087663353
Energy: 2.4426281487299533
Energy: 2.5159020087725645
Energy: 2.2462378796178766
Energy: 2.4378456631366046
Energy: 3.0398922551835432
Energy: 2.4378456631390963
Energy: 2.3636145506778234
Energy: 2.5645639615725906
Energy: 2.8227597033073555
Energy: 2.5645639615775746
Energy: 2.767679679949234
Energy: 2.453627255633576
Energy: 2.3460181478762405
Energy: 2.45362725563856
Energy: 2.8313428619885515
Energy: 2.79017369313143
Energy: 2.627057939174752
Energy: 2.790173693133921
Energy: 2.3380664613920157
Energy: 2.6029845523564665
Energy: 2.780697804146035
Energy: 2.6029845523589583

minimum gb energy = 0.5880732971940522 eV
minimum distance =  2.01216055236684 Angstroms
sigma value = 113


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

Energy: 0.05996434637269114
Energy: 0.06082254392658632
Energy: -4.034138568113885
Energy: 0.06082254392658632
Energy: 0.0675094721979823
Energy: 2.69557095330152
Energy: 0.06750947219989781
Energy: 2.695570953303329
Energy: -4.03413856810452
Energy: 0.06082254392754409
Energy: 0.05996434637460665
Energy: 0.06082254392754409
Energy: 0.06750947219713095
Energy: 2.695570953299604
Energy: 0.06750947219617319
Energy: 2.695570953303329
Energy: 0.059964346373648884
Energy: 0.06082254392658632
Energy: -4.034138568112076
Energy: 0.06082254392754409
Energy: 0.06750947219894005
Energy: 2.6955709532986467
Energy: 0.06750947220362243
Energy: 2.69557095330152

minimum gb energy = -4.034138568113885 eV
minimum distance =  2.11744776631751 Angstroms
sigma value = 1