Model name: model_name=Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001
a1: a1=[1, 0, 0]
a2: a2=[0, 1, 0]
a3: a3=[0, 0, 1]
Species: species=Fe
Lattice type: short_name=fcc
Lattice constant (meters) and cohesive energy (J): a=3.6583647802472123
cohesive_energy=4.002359371913126
mass=55.845
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=[1.0232253007741979e-19, 1.9428314299210798e-19, 2.53898533366614e-19, 3.0887882673895796e-19, 3.6379182869267398e-19, 4.1531142053557793e-19, 4.60053805216662e-19, 4.97378112082326e-19, 5.27651239581756e-19, 5.516999108580959e-19, 5.709148152296579e-19, 5.8641266981034e-19, 5.989897563872399e-19, 6.09229267255134e-19, 6.17571800988372e-19, 6.24308953734342e-19, 6.2962337362931995e-19, 6.33670471806804e-19, 6.365976485171219e-19, 6.38608380192792e-19, 6.3991735850277e-19, 6.4069441417026e-19, 6.410789365624199e-19, 6.41197497633336e-19, 6.41043688676472e-19, 6.404861312078399e-19, 6.39374220623844e-19, 6.375269109648419e-19, 6.34735919268414e-19, 6.308906953468139e-19, 6.2599444355331e-19, 6.200615834776079e-19, 6.1308089988327e-19, 6.04855325044314e-19, 5.949570777994619e-19, 5.82825396326814e-19, 5.675486421216239e-19, 5.47124094391392e-19, 5.17930833943278e-19, 4.751975787612299e-19, 4.1413862723948997e-19, 3.3286821747983995e-19, 2.31748441401564e-19, 1.152609074852868e-19, -8.68060902477834e-21, -1.542844828889712e-19, -3.48524687547288e-19, -6.210036633383999e-19, -1.0558055626265878e-18, -1.8546796715184e-18, -3.34249293738348e-18, -6.1790825808151195e-18, -1.1941695367388279e-17, -2.5027120546723798e-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: 0.015073191808499057
Energy: 0.03522495176345366
Energy: -3.427065816566465
Energy: 0.015613140137707803
Energy: 0.03522495176287525
Energy: -3.8550546459232944
Energy: 0.015613140137707803
Energy: -3.825710701433958
Energy: -3.4270658165658863
Energy: 0.015613140138320237
Energy: 0.01507319180788662
Energy: 0.03522495176345366
Energy: 0.015613140137707803
Energy: -3.8074548359338896
Energy: 0.03522495176287525
Energy: -3.856344204117884

minimum gb energy = -3.856344204117884 eV
minimum distance =  2.45059203583039 Angstroms
sigma value = 1


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

Energy: -4.721651109315023
Energy: -0.0059009519938233905
Energy: -5.093017065093326
Energy: 0.06207636167691104
Energy: -0.5998799455750023
Energy: 0.0334921718661125
Energy: -0.39187042696726143
Energy: 0.03349217186536975
Energy: -0.10326720042640096
Energy: -0.6131950316684132
Energy: 0.08035866544418853
Energy: -0.6131950312645589
Energy: -0.5876142675593143
Energy: 0.13322109435115778
Energy: -0.43525117483508485
Energy: 0.133221094347444
Energy: 0.14007337512919035
Energy: 0.027103629654806293
Energy: -0.09978603371327024
Energy: 0.02710359810630575
Energy: 0.13941510812183552
Energy: 0.00048340477988175753
Energy: -0.017679241990903177
Energy: 0.00046216565756029935
Energy: -0.14100294601636632
Energy: 0.4258382794341371
Energy: 0.0830046802136817
Energy: 0.4258382794341371
Energy: 0.08449209772604403
Energy: 0.4392644127489293
Energy: 0.024059456796937773
Energy: 0.4392644105944776
Energy: -0.045559326895271
Energy: 0.5988847555300213
Energy: -0.0943878244999608
Energy: 0.5988847555656732
Energy: -0.1507469849111964
Energy: -0.16599308002469884
Energy: -0.07458038328905711
Energy: -0.16599525458133357
Energy: -0.042943496104023385
Energy: 0.6164011732863768
Energy: -0.08804758984975783
Energy: 0.616401173285634
Energy: -0.09929301133903147
Energy: -0.18260266659285893
Energy: -0.1476429199582088
Energy: -0.1826026840546066
Energy: -0.18611421399356926
Energy: -0.3821375151790169
Energy: 0.16440922098848437
Energy: -0.3821561933721128
Energy: 0.1584716328545642
Energy: -0.3197434860541436
Energy: 0.198866179824526
Energy: -0.31974348586629503
Energy: 0.20540592044546355
Energy: 0.22689986240662668
Energy: -0.17766017982872148
Energy: 0.2268998624177679
Energy: 0.11406718404175381
Energy: 0.011781895786495656
Energy: 0.09687282076719471
Energy: 0.011781895792437666
Energy: -0.09221301472672357
Energy: -0.5909742649215521
Energy: 0.15733646308407045
Energy: -0.5909742649148673
Energy: 0.16121521574518993
Energy: -0.5473298284387975
Energy: 0.06660219608096053
Energy: -0.5473298263548396
Energy: 0.20821861549522802
Energy: -0.5889128485301952
Energy: -0.0986999765672549
Energy: -0.5889128485339089
Energy: 0.02766271278651839
Energy: -0.652267546224964
Energy: -0.6424955943718748
Energy: -0.652267546224221
Energy: -0.11795537287081645
Energy: 0.23774090150471838
Energy: 0.1314750444773129
Energy: 0.2377409015136314
Energy: -0.042934135542500286
Energy: 0.2280965077559571
Energy: 0.13890840868627521
Energy: 0.2280965074427186
Energy: 0.08744739594489304
Energy: 0.4653487525798079
Energy: -0.34430398819367575
Energy: 0.4653487525805507
Energy: -0.108946042638565
Energy: -0.4510190487752277
Energy: -0.33281744065851687
Energy: -0.45101905265509085
Energy: -0.09733064882993916
Energy: 0.5982197583885365
Energy: -0.06009498637669834
Energy: 0.5982197583892791
Energy: -0.14735168070752197
Energy: -0.2087745011998103
Energy: -0.13924362329893322
Energy: -0.20877431728862292
Energy: -0.09643813353388411
Energy: 0.6148883181669884
Energy: -0.041718418648455956
Energy: 0.6148883181669884
Energy: -0.1498011595354118
Energy: -0.2626476702193354
Energy: -0.03707726655639228
Energy: -0.2626475005440589
Energy: 0.16168899039043774
Energy: 0.41121734022571454
Energy: -0.1802619662829379
Energy: 0.41121734028432433
Energy: 0.2218963338186506
Energy: -0.108771260611767
Energy: 0.16097144264245053
Energy: -0.10877124349742441
Energy: -0.18083713960854067
Energy: 0.22229535110327067
Energy: 0.23928929720528846
Energy: 0.22229535078773638
Energy: 0.15273391104991205
Energy: 0.012192350345484406
Energy: 0.11219080364480905
Energy: 0.012192350381879224
Energy: 0.14016464451842472
Energy: -0.5638145570544597
Energy: -0.5866506129206389
Energy: -0.5638145570559453

minimum gb energy = -5.093017065093326 eV
minimum distance =  2.28999172822711 Angstroms
sigma value = 1


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

Energy: -3.0987885148006376
Energy: -0.2188300986920368
Energy: 0.16120861008241136
Energy: 0.15833523105870087
Energy: -0.10449474116216448
Energy: 0.16621705663445713
Energy: -0.23408697817872867
Energy: 0.1662170566310697
Energy: -0.010239206952633816
Energy: -0.1852989242545979
Energy: 0.40252959504847
Energy: -0.18529891441157956
Energy: -0.2964363016820691
Energy: 0.10836056596913003
Energy: -0.23292133584684008
Energy: 0.10836056664462186
Energy: 0.14924667624011492
Energy: 0.31877436650328883
Energy: 0.2202710676476557
Energy: 0.31877436650582947
Energy: -0.16166322876677766
Energy: 0.35134802968583545
Energy: 0.1060544433810886
Energy: 0.3513480298381945
Energy: 0.14171997063994324
Energy: 0.6377942108627235
Energy: 0.20588284871054774
Energy: 0.6377942108627235
Energy: 0.019180375406821156
Energy: 0.49134566776736405
Energy: 0.13083546999529866
Energy: 0.49134566776990457
Energy: 0.02627767329992072
Energy: 0.6778267484294512
Energy: 0.12659628543006782
Energy: 0.6778267484294512
Energy: 0.01145628573817869
Energy: 0.6692405075482734
Energy: 0.0716987280421512
Energy: 0.6692405075491201
Energy: 0.2801227912382405
Energy: 0.5917032109075828
Energy: 0.13608778263553653
Energy: 0.5917032109075828
Energy: 0.25506117624202856
Energy: 0.08738841375484636
Energy: 0.07951578394716298
Energy: 0.07630721878470846
Energy: 0.16475353532396206
Energy: 0.36675943880519035
Energy: 0.31057066254848065
Energy: 0.36675943861645455
Energy: -0.20576496119784382
Energy: 0.41517194428296494
Energy: 0.20395322213730735
Energy: 0.41517194428296494
Energy: 0.23410354746323703
Energy: -0.290208242478487
Energy: 0.07589347603148967
Energy: -0.2902082422042176
Energy: -0.2460450175545952
Energy: -0.3215786227458887
Energy: -0.22853554886489075
Energy: -0.3215785880279263
Energy: 0.09084135871028907
Energy: -0.2508846616134638
Energy: 0.28408597689746495
Energy: -0.25088466159398576
Energy: -0.1464948137162035
Energy: -0.34964864440307986
Energy: 0.1318242934469855
Energy: -0.3496486444005393
Energy: 0.2629767111582617
Energy: 0.3785044785221803
Energy: 0.20480793920743867
Energy: 0.378504478313928
Energy: -0.289298794350454
Energy: 0.15891888996042122
Energy: 0.2384401154526164
Energy: 0.15891889176513307
Energy: 0.13551663411309509
Energy: 0.5828461244194654
Energy: 0.16690463731434446
Energy: 0.5828461244186185
Energy: 0.14053800210325199
Energy: 0.10328613742205399
Energy: 0.1359972884335981
Energy: 0.10328772651911167
Energy: 0.13674981031769531
Energy: 0.6650150091161618
Energy: 0.11477671329915072
Energy: 0.6650150091161618
Energy: 0.09516797552209776
Energy: 0.5794031431181753
Energy: 0.09310959504561124
Energy: 0.5794031431181753
Energy: 0.27438289742641464
Energy: 0.6281356424938147
Energy: 0.04341613050870571
Energy: 0.6281356424955085
Energy: 0.28964825601264665
Energy: 0.04024094516327742
Energy: 0.06085560243873876
Energy: 0.04030820032716928
Energy: 0.16255897932232877
Energy: 0.3734068898029223
Energy: 0.3101993522602419
Energy: 0.37340688980800346
Energy: 0.22735242398566433
Energy: 0.3786566751997062
Energy: 0.20785213166175565
Energy: 0.3786566752005531
Energy: 0.2356186519627822
Energy: -0.23501902501759142
Energy: 0.06931760437453907
Energy: -0.2350190250023478

minimum gb energy = -3.0987885148006376 eV
minimum distance =  2.26762231143915 Angstroms
sigma value = 25


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

Energy: -2.215545304899242
Energy: 0.009229004190873327
Energy: 0.2966222751496236
Energy: 0.2780233224939963
Energy: -2.490623302454674
Energy: 0.2599748575060651
Energy: 0.2720750722286413
Energy: 0.259974857903609
Energy: -0.050137047937869494
Energy: -0.030935835596640867
Energy: 0.5216226414417248
Energy: -0.030935835591718554
Energy: -2.5648486222684164
Energy: 0.28587004415507783
Energy: 0.26571556212795183
Energy: 0.28587004404293864
Energy: 0.3027770208098579
Energy: 0.48761563700924543
Energy: 0.3344288068677986
Energy: 0.48761563699644744
Energy: 0.2103009918194669
Energy: 0.38524283631456274
Energy: 0.24829023375114534
Energy: 0.38524283631456274
Energy: 0.3343772434309715
Energy: 0.7039838676784245
Energy: 0.3522374482999023
Energy: 0.7039838676784245
Energy: 0.18318509570314004
Energy: 0.5839958699411626
Energy: 0.2472997304364919
Energy: 0.583995869951007
Energy: 0.34236916381688515
Energy: 0.7407660213785976
Energy: 0.18827355819801694
Energy: 0.740766021368753
Energy: 0.29019065510173037
Energy: 0.573137863694784
Energy: 0.24918457556388085
Energy: 0.5731378635501128
Energy: -2.7637203351347734
Energy: 0.4599921580038507
Energy: 0.35471033111454664
Energy: 0.45999215799892834
Energy: 0.30196344346268006
Energy: 0.445494892320058
Energy: 0.21205262593027308
Energy: 0.44549489231808903
Energy: -0.045369762726599885
Energy: -0.02270295497987788
Energy: 0.3194190090384516
Energy: -0.02270295498283127
Energy: 0.27209500049828433
Energy: 0.12753701830623146
Energy: -2.679313597856919
Energy: 0.12753701830623146
Energy: 0.2859188342596716
Energy: -0.05041124401104515
Energy: -0.017446907020180567
Energy: -0.05041869267613429
Energy: -2.66610942062288
Energy: -0.004599394863702273
Energy: -2.585599276459415
Energy: -0.004599394865671198
Energy: 0.340941280214515
Energy: 0.49030248604447313
Energy: 0.3016735321464546
Energy: 0.4903024861861462
Energy: 0.3615347716025813
Energy: 0.45951296287216
Energy: 0.20966403616402837
Energy: 0.4595129628711756
Energy: 0.35191364244989226
Energy: 0.7437936773532533
Energy: 0.32874706201732273
Energy: 0.7437936773512842
Energy: 0.24063021292686687
Energy: 0.6674200064817378
Energy: 0.33777919434606174
Energy: 0.6674200064827223
Energy: 0.20468072204427476
Energy: 0.7367326295979584
Energy: 0.35299840896120094
Energy: 0.7367326295979584
Energy: 0.1977626370600626
Energy: -2.9354601726909983
Energy: 0.24841525824184893
Energy: -2.8939918671054996
Energy: 0.35569468231637724
Energy: 0.5064500716145
Energy: 0.3095432729570043
Energy: 0.5064500716430493
Energy: 0.27171457436544233
Energy: 0.511464998391249
Energy: 0.31411061893837283
Energy: 0.5114649983981403
Energy: 0.3184900792681348
Energy: -0.03009492166011792
Energy: 0.021808546514628158
Energy: -0.03009492166405577

minimum gb energy = -2.9354601726909983 eV
minimum distance =  2.27917491664367 Angstroms
sigma value = 9


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

Energy: 0.4925013662065416
Energy: -1.1171547669244948
Energy: 0.3367192125722168
Energy: 0.4503985442256735
Energy: 0.21109051565249493
Energy: 0.4585991828349629
Energy: 0.4207989504481559
Energy: 0.4585991828384861
Energy: 0.16964637249127087
Energy: -1.2954010061523529
Energy: -1.4040179917111901
Energy: -1.2127066275126286
Energy: -1.3072158877381694
Energy: 0.6074459277795242
Energy: 0.36584879904120543
Energy: 0.607445927849961
Energy: 0.5428476855982997
Energy: 0.6511739307772749
Energy: 0.5062148253826104
Energy: 0.6511739307361978
Energy: 0.32198640093501085
Energy: 0.6097912285085223
Energy: 0.3950047576547691
Energy: 0.6097912284333877
Energy: 0.6017096424755827
Energy: 0.8441938350176881
Energy: 0.5133558563023106
Energy: 0.8441938350165138
Energy: 0.5092393161892409
Energy: 0.8023010078494345
Energy: 0.3013586212664199
Energy: 0.8023010078506088
Energy: 0.5094026032752302
Energy: 0.6503236508334784
Energy: 0.419714917691431
Energy: 0.6503236508358273
Energy: 0.36729209762959025
Energy: 0.6616820046983531
Energy: 0.43029322499784334
Energy: 0.6616820046971786
Energy: 0.4457677814979508
Energy: -1.3893289165388958
Energy: -1.3940761842688318
Energy: -1.3905653654617156
Energy: 0.3329227183954895
Energy: 0.1546448227441437
Energy: 0.07782351642049537
Energy: 0.1546448227441437
Energy: -1.407307736269959
Energy: -1.1414941342391136
Energy: 0.30025688323382316
Energy: 0.16104118189957853
Energy: -1.3450267024900613
Energy: 0.11337821800004165
Energy: -1.4012606011993374
Energy: 0.11337822304416666
Energy: 0.5342916389938297
Energy: 0.6806270769732681
Energy: 0.5005264999939795
Energy: 0.6806270769932062
Energy: 0.3829734277639079
Energy: 0.6139706508621339
Energy: 0.3977004387248326
Energy: 0.6139706507517941
Energy: 0.6021026185180882
Energy: 0.8220201261525082
Energy: 0.5131545169065722
Energy: 0.822020126154857
Energy: 0.6055601541866126
Energy: 0.8272757263726072
Energy: 0.31585128969138726
Energy: 0.8272757268656387
Energy: 0.5140473463118165
Energy: 0.6570609964747574
Energy: 0.4145771298663383
Energy: 0.6570609964747574
Energy: 0.53676394292407
Energy: 0.6306225685122159
Energy: 0.42048525819647353
Energy: 0.6306225684488255
Energy: 0.4455419406359764
Energy: 0.20538377518762227
Energy: -1.5087304440334932
Energy: 0.20538377519231985

minimum gb energy = -1.5087304440334932 eV
minimum distance =  2.29620272310176 Angstroms
sigma value = 25


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

Energy: 0.873188631753956
Energy: 0.4171512717494436
Energy: 0.5943167299246565
Energy: 0.6365876713736066
Energy: 0.3574636133182147
Energy: 0.6374760150016937
Energy: 0.45364614468865605
Energy: 0.6374760150016937
Energy: 0.5041352334621008
Energy: 0.4241406756749414
Energy: 0.6403426738059538
Energy: 0.42414067566335556
Energy: 0.48415370936959207
Energy: 0.6460727416882832
Energy: 0.6550663290639632
Energy: 0.6460727416897356
Energy: 0.7601428624984601
Energy: 0.8124408543763659
Energy: 0.6911849510275553
Energy: 0.8124408543763659
Energy: 0.5053840825306287
Energy: 0.817057929773491
Energy: 0.6423285354637835
Energy: 0.8170579297705863
Energy: 0.8264489191473373
Energy: 0.8059833033013103
Energy: 0.7459217546325251
Energy: 0.8059833033013103
Energy: 0.6572562786498107
Energy: 0.7836486019553798
Energy: 0.5987737503498113
Energy: 0.783648601984427
Energy: 0.4757711026951576
Energy: 0.4173850453171854
Energy: 0.3648949921219415
Energy: 0.41738506535529657
Energy: 0.4844278060374798
Energy: 0.4512753883540814
Energy: 0.3917177298948167
Energy: 0.451275388288725
Energy: 0.625333423217787
Energy: 0.641475770190554
Energy: 0.5036787815301179
Energy: 0.6414757702007206
Energy: 0.5386154902933471
Energy: 0.45730386202073703
Energy: 0.498791154800332
Energy: 0.4573038621789457
Energy: 0.6428211014110903
Energy: 0.8294854528447142
Energy: 0.7605576799306686
Energy: 0.8294854528447142
Energy: 0.5915406322145718
Energy: 0.8546487000791768
Energy: 0.49494055115354674
Energy: 0.8546487000777245
Energy: 0.7503078867902216
Energy: 0.8044039266450764
Energy: 0.6585502462457237
Energy: 0.8044039266450764
Energy: 0.5970739165686045
Energy: 0.8225295608137221
Energy: 0.6592746842849608
Energy: 0.8225295608151746
Energy: 0.37880946996780573
Energy: 0.42715300810581097
Energy: 0.47415719384518995
Energy: 0.4271530080477494

minimum gb energy = 0.3574636133182147 eV
minimum distance =  2.29243810063555 Angstroms
sigma value = 17


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

Energy: 0.7761945656682026
Energy: -0.5884082032893309
Energy: -0.49674530036996034
Energy: 0.17533236062704569
Energy: -0.055599344644603726
Energy: 0.5240096990717367
Energy: -0.351001981727903
Energy: 0.5240096990487052
Energy: 0.4836739434436803
Energy: 0.4087358333088316
Energy: 0.36987542954231895
Energy: 0.40873580124116543
Energy: 0.492440329245407
Energy: 0.8346891004862741
Energy: 0.5007873606460942
Energy: 0.8346891004854515
Energy: -0.3877834530969392
Energy: 0.8691480645671914
Energy: 0.5163968996257428
Energy: 0.8691480645696591
Energy: 0.49120397352164885
Energy: 0.9825917380869039
Energy: 0.5130206458249358
Energy: 0.9825917380869039
Energy: 0.4328041543038025
Energy: 0.5134183086789568
Energy: 0.5371820627163142
Energy: 0.5134183086773118
Energy: 0.4443581649193603
Energy: 0.5386820669533523
Energy: -0.14614507774763286
Energy: 0.5386820669533523
Energy: 0.29393738791077284
Energy: -0.32440256547790847
Energy: 0.42824372626330093
Energy: -0.3244025646442168
Energy: 0.44951209233675743
Energy: -0.2371728359244987
Energy: 0.47519891655161794
Energy: -0.23717273941072597
Energy: 0.5252453115411837
Energy: 0.8054628812449374
Energy: 0.5392947234889466
Energy: 0.8054628812457599
Energy: 0.4805603475177361
Energy: 0.06155242310950008
Energy: 0.593472613607252
Energy: -0.09335207222250473
Energy: 0.5237286545647614
Energy: 0.8013291287491279
Energy: 0.6521427086515243
Energy: 0.8013291286192024
Energy: -0.2522113295940066
Energy: 0.7125187059189028
Energy: 0.49621384606332175
Energy: 0.7125187060545487
Energy: -0.1947320863430213
Energy: -0.19386827815126378
Energy: 0.4591436221665776
Energy: -0.19386826378771166
Energy: -0.4015177316321733
Energy: -0.23293370848243536
Energy: 0.47004416019448225
Energy: -0.23293370864687055
Energy: 0.4930191664232341
Energy: 0.5207023440861874
Energy: -0.41898718173403143
Energy: 0.5207023440894777
Energy: 0.42409062852185553
Energy: 0.5432455578194442
Energy: 0.5368863776245993
Energy: 0.5432455578194442
Energy: 0.512501422143401
Energy: 0.1513489101276049
Energy: 0.5035288432694796
Energy: 0.15113705126342689
Energy: 0.6933569284111015
Energy: 0.925603778358635
Energy: 0.5256507789962992
Energy: 0.925603778358635
Energy: 0.5443234875094229
Energy: 0.4869829463388417
Energy: 0.4780414333082511
Energy: 0.48698294637088374
Energy: 0.3736288678838043
Energy: -0.1528249548110598
Energy: 0.37820661241347464
Energy: -0.15282496140828333
Energy: 0.4783620945338047
Energy: -0.23239800063353347
Energy: -0.18848198803965355
Energy: -0.23239800070999322
Energy: 0.42964627388862187
Energy: -0.2211812887301475
Energy: 0.483260385400016
Energy: -0.22118128875729165
Energy: 0.49754142499770054
Energy: 0.8685651370616643
Energy: 0.4595719274549063
Energy: 0.868565137058374
Energy: 0.5584736223583268
Energy: 0.7035489432312472
Energy: 0.5125763068454993
Energy: 0.7035489435173824
Energy: 0.5410914485483734
Energy: 0.9126952805077648
Energy: 0.4978599667032732
Energy: 0.9126952805069423
Energy: 0.5767279217443075
Energy: 0.8203732757707615
Energy: 0.27111972350422603
Energy: 0.8203732757699389
Energy: -0.4101311789720261
Energy: 0.7726212348202497
Energy: 0.5289045346289649
Energy: 0.7726212371659376
Energy: 0.4636536355174005
Energy: 0.35586748144940156
Energy: -0.2694994707870528
Energy: 0.35586748176428856

minimum gb energy = -0.5884082032893309 eV
minimum distance =  2.27379744887817 Angstroms
sigma value = 53


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

Energy: 1.2745312450431758
Energy: 0.6344006881908727
Energy: 0.7953770533968414
Energy: 0.7440920583875531
Energy: 0.5720192453820007
Energy: 0.6101928005851065
Energy: 0.6313174419389493
Energy: 0.6101926526392029
Energy: 0.6522486539054113
Energy: 0.6204035338351171
Energy: 0.7367983774112148
Energy: 0.6204035338294361
Energy: 0.6461218037994955
Energy: 0.7451897310739471
Energy: 0.6104660485864606
Energy: 0.7451897310701597
Energy: 0.6253445557284794
Energy: 0.7449490114134217
Energy: 0.7470484315038896
Energy: 0.7449490114134217
Energy: 0.6234623792787247
Energy: 0.7809773011077438
Energy: 0.7464870593017765
Energy: 0.7809773011077438
Energy: 0.5790813902505869
Energy: 0.6129841564738339
Energy: 0.6597098807108261
Energy: 0.6129841564757276
Energy: 0.5987779354023025
Energy: 0.5966786180953018
Energy: 0.6183367226499094
Energy: 0.5966786190132927
Energy: 0.6553856396167491
Energy: 0.6212691119916004
Energy: 0.7350970443753305
Energy: 0.6212691119897068
Energy: 0.6742862828129299
Energy: 0.6221463490321745
Energy: 0.6277083443526935
Energy: 0.6221463490586856
Energy: 0.6462424336468346
Energy: 0.7817091328466691
Energy: 0.7479222098995654
Energy: 0.7817091328466691
Energy: 0.6545094538605415
Energy: 0.7423159934361527
Energy: 0.81595053124475
Energy: 0.7423159934361527
Energy: 0.587546718786432
Energy: 0.5904792250425805
Energy: 0.6446772633003938
Energy: 0.5904792223036712

minimum gb energy = 0.5720192453820007 eV
minimum distance =  2.30980087505591 Angstroms
sigma value = 9


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

Energy: 0.3959958144990768
Energy: 0.03085271092793693
Energy: 0.515322828458202
Energy: 0.4630580795974602
Energy: -0.44570430227295504
Energy: 1.1080721198070365
Energy: 0.468399088173563
Energy: 1.108072119808438
Energy: 0.5228058175935796
Energy: 0.5288546029485454
Energy: -0.24022188151920112
Energy: 0.5288546029561914
Energy: -0.8264063656029218
Energy: 0.5300879460607073
Energy: 0.38848403226095507
Energy: 0.5300879460579039
Energy: -0.706506979333619
Energy: 0.8433002277751429
Energy: -0.6627698975565575
Energy: 0.8433002277940664
Energy: -0.4432540656307779
Energy: 0.867059757181904
Energy: -0.6586663486145529
Energy: 0.867059757181203
Energy: 0.4769365389966506
Energy: -0.3764262878943093
Energy: -0.5450888945311043
Energy: -0.376422641111457
Energy: 0.5712493121523721
Energy: 0.31767658311420605
Energy: 0.3129945419297775
Energy: 0.317676583114907
Energy: 0.4930625245832148
Energy: 0.8083615692562754
Energy: 0.5040883622921312
Energy: 0.8083615699064298
Energy: 0.8050982213349575
Energy: 0.7776594520402604
Energy: -0.5226740160462836
Energy: 0.7776594611146417
Energy: -0.8343875714836618
Energy: -0.7282007275506069
Energy: 0.5632225299464271
Energy: -0.7282007275744367
Energy: 0.5123694305359694
Energy: 0.49160433964085176
Energy: 0.29273816390843627
Energy: 0.49160433964085176
Energy: 0.5032954192118281
Energy: -0.4083246181126545
Energy: -0.6334281386524414
Energy: -0.3046206289939239
Energy: 0.4510032380355934
Energy: -0.7154808926936826
Energy: -0.7295123664029958
Energy: -0.7149201089068553
Energy: -0.6523737559008793
Energy: 0.7067777837351367
Energy: 0.4952445871766327
Energy: 0.7067777840707269
Energy: 0.4618043462616724
Energy: 0.9576309946908078
Energy: 0.49422693863594486
Energy: 0.9576309946908078
Energy: -0.3278165388836143
Energy: 1.0401310945971831
Energy: 0.48755639099193293
Energy: 1.0401310945978839
Energy: -0.656106129705288
Energy: -0.6556167007546456
Energy: 0.5531030428739722
Energy: -0.655616701542107
Energy: -0.7048629550205487
Energy: 1.0086215366703672
Energy: -0.285469063511639
Energy: 1.0086215366661617
Energy: -0.335179126939359
Energy: 0.5224128628808129
Energy: 0.5320064644733699
Energy: 0.5224128628787104
Energy: 0.42942844146545855
Energy: 0.5280173334425223
Energy: -0.6912477876332659
Energy: 0.5280173334418214
Energy: -0.6686309963230225
Energy: 0.7596446693937215
Energy: -0.6420520977382876
Energy: 0.7596446693972261
Energy: -0.6630814600038643
Energy: -0.5719203616120454
Energy: 0.48070891803409227
Energy: -0.5010854567065262
Energy: 0.41369416651852536
Energy: -0.3390732499765452
Energy: 0.48572144521037963
Energy: -0.3390693473601128
Energy: -0.5767882179452987
Energy: 0.27534556699653867
Energy: 0.541184236739937
Energy: 0.27534556699303425
Energy: 0.5039472701642781
Energy: 0.8337275042033276
Energy: 0.530040641096781
Energy: 0.8337274876707761
Energy: -0.3230951739399497
Energy: 0.8237758746242108
Energy: 0.7997837449814913
Energy: 0.8237756657723125
Energy: 0.5671522481760055
Energy: -0.8063630119246918
Energy: -0.847787184096424
Energy: -0.8063699277206311
Energy: -0.18206714598732532
Energy: -0.6134299098368443
Energy: 0.45715175106266615
Energy: -0.6134299099447149
Energy: -0.6309802540991807
Energy: -0.8816731368885883
Energy: 0.49146219311622136
Energy: -0.8816731401217109
Energy: 0.5284309809504645
Energy: -0.6679373733271616
Energy: 0.4301421873087677
Energy: -0.6679373743506897
Energy: 0.5389841171635767
Energy: 0.7529158935436647
Energy: -0.5132691324415458
Energy: 0.7529159016722511
Energy: 0.4917989536636539
Energy: 0.9752671913294146
Energy: 0.4655337100706997
Energy: 0.9752671921925067
Energy: 0.5447771978617078
Energy: 1.035575367589654
Energy: 0.5647280116799753
Energy: 1.035575367589654
Energy: 0.553126843474087
Energy: -0.653337244437876
Energy: -0.6552116798276688
Energy: -0.653337244444184

minimum gb energy = -0.8816731401217109 eV
minimum distance =  2.25701017575889 Angstroms
sigma value = 73


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

Energy: 0.4989381881005946
Energy: -0.43584501374136525
Energy: -0.37928963305631586
Energy: 0.527540870668243
Energy: 0.4019790190022633
Energy: 0.9101877452842154
Energy: 0.4028011961245145
Energy: 0.9101877453131273
Energy: 0.447273628229492
Energy: 0.4553734817729499
Energy: 0.4232977670535739
Energy: 0.4553734817707259
Energy: -0.4160104872958066
Energy: 0.7218065582917734
Energy: 0.40607405649126943
Energy: 0.7218065583406756
Energy: -0.37576826213180864
Energy: 0.828228484685811
Energy: 0.18707359486274622
Energy: 0.8282284846835871
Energy: -0.3492268292038536
Energy: 0.043457007727133325
Energy: -0.15147188471156378
Energy: 0.04099445476721666
Energy: 0.45409515155284014
Energy: 0.5720646812002289
Energy: 0.2420047433897024
Energy: 0.572064673606495
Energy: 0.37721521039475797
Energy: 0.4837029285205563
Energy: 0.5335174963748004
Energy: 0.48370292852166824
Energy: 0.37061519794865594
Energy: 0.9043161112672179
Energy: 0.32299929878908556
Energy: 0.9043161112672179
Energy: -0.14886144860785835
Energy: 0.7991474076709068
Energy: 0.45769755363558373
Energy: 0.7991474077498328
Energy: 0.4893604405545021
Energy: 0.5267128577547029
Energy: 0.21906984702106755
Energy: 0.5267128577547029
Energy: 0.49005369843139834
Energy: 0.5361655283000522
Energy: 0.5644297859992393
Energy: 0.5361655282111182
Energy: 0.5179838485007918
Energy: 0.7042772607690986
Energy: 0.3780764831336376
Energy: 0.7042772607757706
Energy: 0.5421286526955212
Energy: 0.6443053283755532
Energy: 0.5515674960335625
Energy: 0.6443053289379678
Energy: 0.47115230656627244
Energy: 0.6903283913868965
Energy: 0.4897755300758094
Energy: 0.6903283913880085
Energy: -0.1669094170224981
Energy: 0.7737823674576075
Energy: 0.4803685665703403
Energy: 0.7737823660826816
Energy: 0.42649859583726196
Energy: 0.17915839364686037
Energy: 0.5449613846856003
Energy: 0.17917360700756643
Energy: -0.3539290080825872
Energy: -0.45080626780282945
Energy: 0.3564884919767018
Energy: -0.5129064737487521
Energy: -0.3113011592884045
Energy: -0.24475654107171474
Energy: 0.5136399184280613
Energy: -0.22943456406416116
Energy: 0.32323384985921383
Energy: 0.37923605873188804
Energy: 0.4269296818570742
Energy: 0.37923602240593185
Energy: -0.2577782665844869
Energy: 0.6772357177198475
Energy: 0.5131618812619518
Energy: 0.6772357178410041
Energy: 0.5929954654349192
Energy: -0.23151908509301794
Energy: 0.4187086197797419
Energy: -0.23151908593555307

minimum gb energy = -0.5129064737487521 eV
minimum distance =  2.24833577057454 Angstroms
sigma value = 7


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

Energy: -0.13115970790909187
Energy: -0.18686772379418873
Energy: -0.044734919448983036
Energy: -0.39726706843326515
Energy: -0.5580071969252307
Energy: -0.35974561915424647
Energy: -0.19417036443420785
Energy: -0.129894928865945
Energy: -1.1884509027740202
Energy: 0.6631513102762885
Energy: -0.48976148090124955
Energy: 0.6631513102519491
Energy: 0.3154161520659672
Energy: -1.4011957919489388
Energy: -0.07477778948759498
Energy: -1.3679023066801503
Energy: -1.1487499042710074
Energy: 0.4157896437780115
Energy: 0.21770487536222444
Energy: 0.41578964377565253
Energy: -0.5116501541059397
Energy: 0.6696954852028686
Energy: 0.19624662348048544
Energy: 0.6696954850260234
Energy: 0.13716940604155983
Energy: -0.8172718241377761
Energy: -0.5246157170972982
Energy: -0.822274512570595
Energy: -0.24019022670062218
Energy: -0.7148311433325605
Energy: -0.4079454798191989
Energy: -0.7145557019589117
Energy: -0.27236216257829315
Energy: -1.106347245389101
Energy: -1.0705519133520733
Energy: -1.138387827185829
Energy: -1.4819375163176227
Energy: 0.8509668308609748
Energy: -0.6689008196364618
Energy: 0.8509668308609748
Energy: -0.5739207597624338
Energy: 0.6360358308632024
Energy: -0.31252991535947416
Energy: 0.6360358311815094
Energy: -0.15840806819759565
Energy: -0.436768038779176
Energy: 0.4795057584888075
Energy: -0.4367655550331756
Energy: -0.6082467458868771
Energy: 0.8207392685936717
Energy: -0.4116578643105379
Energy: 0.8207392685952444
Energy: -0.05137821902832685
Energy: -0.012914645896073322
Energy: -0.652663624351901
Energy: -0.012914226657754723
Energy: -0.8222715169199507
Energy: -0.205262567517205
Energy: -0.5959873637987425
Energy: -0.1836291552479046
Energy: -0.17395931946149754
Energy: -0.6200009594039191
Energy: -0.560466030081252
Energy: -0.6200009594542062
Energy: -0.18394252858314755
Energy: -0.2182236584776095
Energy: -0.13856012571873824
Energy: -0.2182236584776095
Energy: 0.30375779173164547
Energy: 0.7387834300610512
Energy: -0.3233259528651988
Energy: 0.7387834300610512
Energy: 0.3965246081498641
Energy: 0.5391241531370752
Energy: -0.5019362622952956
Energy: 0.5391241586017621
Energy: 0.39749566455725677
Energy: 0.3811412198833024
Energy: -0.39717953526031674
Energy: 0.38114121988487504
Energy: -0.778862106111547
Energy: 0.8923942535298245
Energy: 0.22259190466601936
Energy: 0.8923942535290381
Energy: -0.30739102932745493
Energy: 0.7569989813591563
Energy: -0.5224765006229357
Energy: 0.7569989813607289
Energy: -0.3175198272056824
Energy: 0.7005510013777585
Energy: -0.9536254819664055
Energy: 0.7005510013722543
Energy: -0.05022097432786694
Energy: -0.4534842142188333
Energy: -0.7119263188499553
Energy: -0.4534842112943119
Energy: -0.3537958607524036
Energy: -0.1379391307232115
Energy: -0.1617100145802918
Energy: -0.13794998398654915
Energy: -1.0658000091530193
Energy: -0.21165309664278684
Energy: -0.45020975168128424
Energy: -0.2115102340426711
Energy: -0.34422699466364115
Energy: -0.8571491848852915
Energy: -0.7217977006789891
Energy: -0.8571491849505183
Energy: -0.54223196587065
Energy: 0.1864570046303434
Energy: -0.45770735073362795
Energy: 0.18645811217045163
Energy: -1.1201574055255579
Energy: -1.2050441121756383
Energy: -0.3807725288015718
Energy: -1.1764636821457426
Energy: -0.45839173464741045
Energy: 0.6616049225867663
Energy: -1.1477369913637967
Energy: 0.6616049234442223
Energy: -0.10893989716812037
Energy: -0.13567246548940878
Energy: -0.3761811815085549
Energy: -0.13567246548940878

minimum gb energy = -1.4819375163176227 eV
minimum distance =  2.22595056710271 Angstroms
sigma value = 29


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

Energy: 0.8902723071298259
Energy: -0.2921593464017329
Energy: -0.3279554547732649
Energy: 0.8675822769997542
Energy: 0.3330017600404284
Energy: -0.30907830264616354
Energy: -0.36285387893219184
Energy: -0.3090927755202006
Energy: -0.33831240325569756
Energy: -0.2977510156194113
Energy: 0.7156049669676664
Energy: -0.29775101475477334
Energy: 0.5408321007092356
Energy: -0.02447112253156651
Energy: -0.5263540096163517
Energy: -0.02447112499720885
Energy: -0.014904523809735329
Energy: -0.30420524505724156
Energy: 0.53542626541509
Energy: -0.3042052939347262
Energy: -0.05390950411425668
Energy: -0.31632576769732035
Energy: 0.5370248904329173
Energy: -0.31632568827871915
Energy: 0.7207943882561262
Energy: -0.290563390871182
Energy: -0.5253014839275899
Energy: -0.2905633907587657
Energy: -0.423049061858956
Energy: -0.3900185306275445
Energy: 0.5484616676209362
Energy: -0.38220900274740516
Energy: 0.5461615412784201
Energy: -0.4693630667880452
Energy: -0.3663283852578955
Energy: -0.4589159746446287

minimum gb energy = -0.5263540096163517 eV
minimum distance =  2.2805042505437 Angstroms
sigma value = 5


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

Energy: 0.05823068371987202
Energy: -0.3836156874322869
Energy: -1.3242141423354907
Energy: -0.17915238238264192
Energy: -0.48709156193919745
Energy: -1.2981363027170767
Energy: -0.6872598856701007
Energy: -1.2981361952612065
Energy: -0.6878229840729086
Energy: -0.007497101362486221
Energy: -0.39235780637920414
Energy: -0.001917932079276958
Energy: -0.8537172200355894
Energy: 0.19009690228359516
Energy: -0.7939602652988896
Energy: 0.1900972171966145
Energy: -0.34581681762352157
Energy: -0.2617247956883867
Energy: -0.1724516657604227
Energy: -0.26173260359341355
Energy: -0.213953241913625
Energy: -0.8183837400424098
Energy: 0.2963233199750797
Energy: -0.8198511180913499
Energy: -0.2473292916317999
Energy: -0.3684695807606991
Energy: -0.6608573321173254
Energy: -0.36846935568150285
Energy: -0.4753179392804024
Energy: -0.21075214256242603
Energy: -0.49048332560045227
Energy: -0.17420912398603194
Energy: -0.5665014328688265
Energy: -0.12617101031107672
Energy: -0.2562859463263591
Energy: -0.11829297136230725
Energy: 0.02803160070888847
Energy: -0.2558952600148508
Energy: -0.49500875300347646
Energy: -0.25589526504921967
Energy: -0.5537350189819642
Energy: -0.34416818836551405
Energy: -0.4232799206979864
Energy: -0.3441681883618003
Energy: -0.0043411979412170155
Energy: -0.40660266208036083
Energy: -0.6327472249869837
Energy: -0.40660260374453117
Energy: -0.4271459018024854
Energy: -0.09997532043860038
Energy: -0.3191045376565454
Energy: -0.0999459243966256
Energy: -0.5717626308768213
Energy: -0.2528811747617488
Energy: -0.35290141397813285
Energy: -0.2769778787297005
Energy: -0.4614762844807131
Energy: -0.5643455847229552
Energy: -0.3323280793231889
Energy: -0.5643716566930829
Energy: -0.5400769271193047
Energy: -0.5773888038891909
Energy: -0.4377302298280373
Energy: -0.5773946956633458
Energy: -0.8140806285026861
Energy: -0.41008035108493646
Energy: -0.10963535462374298
Energy: -0.41008001462611715
Energy: -0.015547572876497393
Energy: -0.49353542388397165
Energy: -0.3669307155512872
Energy: -0.48155322685694857
Energy: -0.21741887359517018
Energy: -0.09864976814510064
Energy: -0.9435204597259653
Energy: -0.15509432887719066
Energy: -0.5932394806491669
Energy: -0.49463117088615455
Energy: -0.3557828336545377
Energy: -0.49517649533201563
Energy: -0.18552428052095668
Energy: 0.4320617953725269
Energy: -0.8991020037219313
Energy: 0.4320617953710414
Energy: 0.3072650115206533
Energy: -0.9111509933628749
Energy: -1.0804707007058316
Energy: -0.9111505266135095
Energy: -0.6290049070459667
Energy: -1.050415220567269
Energy: -0.8390283168134043
Energy: -1.0510329401559864
Energy: -0.19033445179866254
Energy: -0.28661313292288626
Energy: -0.33344035590647686
Energy: -0.2866064177919969
Energy: -0.7692139472253388
Energy: -0.6853054802994429
Energy: -0.3721096872780716
Energy: -0.5795037360251675
Energy: -0.5417785468348436
Energy: -0.6990450347291103
Energy: -0.13911270508020684
Energy: -0.699044843935656
Energy: -0.9207245291319546
Energy: -1.0757379465277501
Energy: -0.4997232066575596
Energy: -1.0752406113743571
Energy: -0.9548470134966371
Energy: -0.7182368408544563
Energy: -0.7573078945095615
Energy: -0.7182368291130423
Energy: -0.24597838029782862
Energy: -1.0060384194058354
Energy: -0.369355847303652
Energy: -0.9333096217844984
Energy: -0.4882794934628593
Energy: 0.1944611279571117
Energy: -0.6374728461020107
Energy: 0.19446087195305597
Energy: -0.25347227358530355
Energy: -0.02008963531748249
Energy: -0.7097625904030078
Energy: -0.02009526890632351
Energy: -0.3788002757782609
Energy: -0.48134741636031475
Energy: 0.4008051995650053
Energy: -0.4813471332504922
Energy: -0.22097115146762478
Energy: -1.3697844342908028
Energy: -1.468125068434205
Energy: -1.3103601865188068

minimum gb energy = -1.468125068434205 eV
minimum distance =  2.23328631679744 Angstroms
sigma value = 1


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

Energy: 0.29209664733596546
Energy: -0.24367018446582747
Energy: -0.22325945327723257
Energy: -0.10986986658908597
Energy: -0.10770128721776037
Energy: -0.32712658661115446
Energy: 0.037031658888428125
Energy: -0.32712144988363845
Energy: -0.2977395374712552
Energy: 0.6147562322997554
Energy: -0.16273228634898948
Energy: 0.6147562492496831
Energy: -0.07247551136965735
Energy: -0.03621738258876929
Energy: -0.023061545591138523
Energy: -0.009646513281762727
Energy: -0.33938343981483476
Energy: 0.029694152072719388
Energy: 0.1170869703671199
Energy: 0.028699577427114296
Energy: -0.07938270257128145
Energy: 0.015643056550581003
Energy: 0.09999624150357692
Energy: 0.015643057991803107
Energy: -0.10701953325464346
Energy: -0.32171342950112575
Energy: 0.09752546649063384
Energy: -0.3217134292711763
Energy: -0.12209829612606916
Energy: 0.7781138752866027
Energy: 0.00970390927432442
Energy: 0.7781138750843816
Energy: -0.05570159764322145
Energy: 0.43568637122225784
Energy: -0.16867907337123722
Energy: 0.4356863716369698
Energy: 0.16363404648614852
Energy: 0.03147862273458804
Energy: -0.10355286879923987
Energy: 0.047589409330787875
Energy: -0.07167078685180339
Energy: -0.32304778456982397
Energy: -0.3350007007577488
Energy: -0.32292453478939065
Energy: 0.41479061867879424
Energy: -0.323108334246521
Energy: -0.23989941580823604
Energy: -0.3231085981219462
Energy: 0.8261262200611434
Energy: -0.15880616482593785
Energy: -0.16542843393092055
Energy: -0.15880616339190454
Energy: -0.18800173594686137
Energy: 0.2080459000063574
Energy: -0.1517739102683613
Energy: 0.44954033676450267
Energy: -0.03958577260203986
Energy: 0.44256521605904686
Energy: 0.18705211519961745
Energy: 0.44256521640807894
Energy: -0.029835660412939887
Energy: 0.2564061837067555
Energy: -0.051076336993313216
Energy: 0.2564061135974199
Energy: 0.022989300693148456
Energy: 0.06999900814971344
Energy: 0.14733258711925754
Energy: 0.06999872879639188
Energy: -0.028321010860568988
Energy: -0.13144580512733317
Energy: 0.1343727887578105
Energy: -0.1314458050914357
Energy: -0.07337188730614413
Energy: -0.044640790839295036
Energy: 0.1854352453299587
Energy: -0.04464079119752326
Energy: -0.08043361710430516
Energy: -0.18212049408499908
Energy: 0.12123322629558979
Energy: -0.18212065392355142
Energy: 0.18967481997236457
Energy: 0.4248912844207671
Energy: -0.1760983221408665
Energy: 0.4248912844505495
Energy: 0.20955628207962662
Energy: 0.13207875574899597
Energy: -0.12373283379524086
Energy: 0.13207875561450869
Energy: -0.0925072744247207
Energy: -0.1978857785091094
Energy: -0.24431700039468218
Energy: -0.19788578100148912
Energy: 0.40572678777962784
Energy: -0.41360175545222627
Energy: -0.3816067435698512
Energy: -0.4136017460995939

minimum gb energy = -0.41360175545222627 eV
minimum distance =  2.25044168106276 Angstroms
sigma value = 17


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

Energy: -0.3306682081535496
Energy: -1.39569505596161
Energy: -1.3554944895348913
Energy: -1.1365478808796883
Energy: -1.1011155357482707
Energy: 0.601165208168305
Energy: -1.0978009159740667
Energy: 0.6011652081689397
Energy: -0.8333195014684793
Energy: 0.4813004374508911
Energy: -0.7060963077450766
Energy: 0.48130043356539143
Energy: -0.389815907687635
Energy: -0.6210982314406801
Energy: -1.01054034324482
Energy: -0.6211021980115167
Energy: -0.28714437107691715
Energy: -1.294041631804665
Energy: -0.36283936842129266
Energy: -1.2838277775896383
Energy: -1.279741147095286
Energy: -1.2909096415031691
Energy: -0.12405870725746278
Energy: -1.2909080050844068
Energy: -1.172845221932157
Energy: -1.3362544434468975
Energy: -1.3003838957983502
Energy: -1.3362544434691137
Energy: -1.2394470921064686
Energy: -1.2685507972685877
Energy: -0.5098084719312459
Energy: -1.269474491040105
Energy: -0.9220794403625028
Energy: -0.7785627443557908
Energy: -0.7401118967655426
Energy: -0.7051961370684223
Energy: -0.872280791817592
Energy: -0.932567207261873
Energy: -1.0089600253970095
Energy: -0.932565823154769
Energy: -0.9139455967556612
Energy: -1.2841348270707933
Energy: -1.0477326516116878
Energy: -1.286614966391468
Energy: -0.4987223340264327
Energy: -1.1647915197551715
Energy: -0.908596808054684
Energy: -1.1476118291404651
Energy: -0.24474566208210816
Energy: -1.1632877403966762
Energy: -1.1017158877707245
Energy: -1.1632877788012868
Energy: -1.0538918091302463
Energy: -1.1479567625753913
Energy: -1.0704413910007882
Energy: -0.9624768795510896
Energy: -0.23125323670558168
Energy: -1.0144089895768051
Energy: -1.1111145624918242
Energy: -1.0144089690541838
Energy: -0.7333985472690758
Energy: -1.125721743869129
Energy: -1.1207565708719864
Energy: -1.175612688874314
Energy: -0.965506658943372
Energy: -1.15293487005581
Energy: -0.6082446266141961
Energy: -1.1858360741385845
Energy: -0.887027294675288
Energy: -0.9947017782387427
Energy: -0.8619874282822407
Energy: -0.9947017798649237
Energy: -1.03244783049401
Energy: -1.0055278870478934
Energy: -0.4165292169282716
Energy: -1.005527888297781
Energy: -1.1277591628922259
Energy: -1.2753556009315792
Energy: -0.07550389590182781
Energy: -1.2773010763693755
Energy: -0.919671054909181
Energy: -1.1693666297437877
Energy: -0.731667192245444
Energy: -1.1693582402786398
Energy: -0.7529541286995308
Energy: -0.3560486449659397
Energy: -0.9052828953053585
Energy: -0.35586925924427026
Energy: -1.0010254289071947
Energy: -1.1900978312967692
Energy: -0.3780354843073416
Energy: -1.1882049731299857
Energy: -0.3597739207432751
Energy: -1.2931602325059015
Energy: -1.1439586894144522
Energy: -1.2461408973940518
Energy: -0.3225628723219887
Energy: -1.3022426953944823
Energy: -1.310387346029075
Energy: -1.302246000288043
Energy: -1.2276214260154843
Energy: -1.2464529305562917
Energy: -1.2688796272139713
Energy: -1.2464020161001879
Energy: -0.8149883157088486
Energy: -1.1859603460278632
Energy: -1.2467140378324206
Energy: -1.1859604205339098
Energy: -0.8544884752654022
Energy: -0.781630498356368
Energy: -0.6533979570647219
Energy: -0.9847584893893017
Energy: -0.7956407794841011
Energy: -0.8239259864336264
Energy: -0.5793282203390904
Energy: -0.8243127112146815
Energy: -0.8753827418118721
Energy: -1.1926748459333472
Energy: -0.32607926215293626
Energy: -1.181385434144797
Energy: -0.4646422747887215
Energy: -1.2906925307229344
Energy: -0.16211773179737538
Energy: -1.2906931080078192
Energy: -1.0996020510001552
Energy: -1.1418154685470412
Energy: -0.08678281369458067
Energy: -1.141628279454738
Energy: -1.140873615020839
Energy: -1.1622721650588597
Energy: -1.098176951299947
Energy: -1.1622734330227376
Energy: -1.1354121698261213
Energy: -0.9336776347507715
Energy: -0.23161849879568253
Energy: -0.9360182513554198
Energy: -0.8941299489916104
Energy: -0.4816838753829291
Energy: -0.6943844126543229
Energy: -0.4817112772776749
Energy: -0.4892547552228111
Energy: -1.1374350594118219
Energy: -1.18039224199015
Energy: -1.1267487767796063
Energy: -1.174770955386111
Energy: -1.0590265186115846
Energy: -1.292628289832345
Energy: -1.0590252221554657
Energy: -0.39743014173047075
Energy: -1.1417450831844922
Energy: -1.1000939603155033
Energy: -1.1416977232377508

minimum gb energy = -1.39569505596161 eV
minimum distance =  2.19216875056001 Angstroms
sigma value = 89


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

Energy: -0.2836659927244548
Energy: -0.9700916250192132
Energy: -0.9804602665911856
Energy: 1.1811569192852367
Energy: -0.2557599886991394
Energy: -0.9411910103015454
Energy: -0.8850539457876411
Energy: -0.8805081538587688
Energy: -0.6503615761663526
Energy: -0.8563128356711688
Energy: -0.9636798128737423
Energy: -0.8373865297301334
Energy: -0.6489645127681108
Energy: -0.8082031264991927
Energy: -1.078141720205678
Energy: -0.808203141045041
Energy: -0.6166845590793352
Energy: -0.9008151011349146
Energy: -0.2279078142771864
Energy: -0.9056679374925696
Energy: -0.9188233628420683
Energy: -0.9184205049581106
Energy: -0.2779280613299726
Energy: -0.9143111772303288
Energy: -0.9106330042869563
Energy: -1.0203007142570966
Energy: -0.9701176459735393
Energy: -0.9907782715668164
Energy: -0.9613657987081196
Energy: -0.9547805906606966
Energy: -0.5857364418150791
Energy: -1.0377370572825795
Energy: -1.0658131296561544
Energy: -0.9721029773824346
Energy: -0.6669344572758339
Energy: -0.9606910916091937
Energy: -0.8794218922087883
Energy: -0.8625664377705399
Energy: -0.6905373834665122
Energy: -0.9027743809339906
Energy: -0.9994849585429121
Energy: -0.8017173761500682
Energy: -0.6840964321920908
Energy: -0.8073932993694513
Energy: -0.25997539733578245
Energy: -0.995072021125802
Energy: -0.6070470704437048
Energy: -0.9455574464129188
Energy: -0.22563474677490503
Energy: -0.9015574418176494
Energy: -0.8699795020989525
Energy: -0.872570237192819
Energy: -0.9320087555679676
Energy: -0.9266560291381546
Energy: -0.9419006081758715
Energy: -0.9195327316799704
Energy: -0.6423229239676549
Energy: -0.920210555292791
Energy: -1.0290153594373863
Energy: -0.9182498213477625

minimum gb energy = -1.078141720205678 eV
minimum distance =  2.23630071854821 Angstroms
sigma value = 13


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

Energy: -0.7730876487543704
Energy: -1.6053732244490515
Energy: -1.2720107663869777
Energy: -1.0440752992336262
Energy: -1.5099461864886856
Energy: -0.8794957979040434
Energy: -1.6643344667830575
Energy: -0.8794957976611607
Energy: -1.562555960363895
Energy: -0.3647399108495484
Energy: -0.6024006607344631
Energy: -0.36473432255853616
Energy: -0.5036927929323983
Energy: -1.4816288729288136
Energy: -1.6566936647703798
Energy: -1.4532308373928808
Energy: -1.5229193808014827
Energy: -1.4233981109750593
Energy: -1.283733451556149
Energy: -1.4155813588307022
Energy: -0.8325152738774247
Energy: -1.5275018131451636
Energy: -1.3904870285743234
Energy: -1.5275017432815183
Energy: -0.8507699060455116
Energy: 0.5462729607628563
Energy: -1.4983855519281306
Energy: 0.54627296076216
Energy: -0.961293372066818
Energy: -1.7488198842812865
Energy: -1.0867260522202846
Energy: -1.75356835422915
Energy: -1.757446019522386
Energy: -1.5452952380265121
Energy: -1.064988341062509
Energy: -1.5452897870997782
Energy: -1.7935516961399423
Energy: -1.6602808023277322
Energy: -1.5024407280861953
Energy: -1.6602807615316655
Energy: -1.720047041511917
Energy: -1.5920501069631867
Energy: -0.8544071603747565
Energy: -1.5920501351783345
Energy: -1.0421927636155488
Energy: -1.6891447266386699
Energy: -1.5252380339649743
Energy: -1.6891220544910395
Energy: -1.5985444377870832
Energy: -1.2586576113445676
Energy: -1.4835209994506116
Energy: -1.1738691390429743
Energy: -1.5723767328494758
Energy: -1.1814503227808695
Energy: -0.2493878186409007
Energy: -1.3408267889879357
Energy: -1.2792179784064002
Energy: -1.7919382917940947
Energy: -1.0408197652544071
Energy: -1.791938286874739
Energy: -1.3332317588954434
Energy: -1.736669443747986
Energy: -1.7959210124507152
Energy: -1.7409482111412071
Energy: -1.2431788425773325
Energy: -1.0218929603542302
Energy: -1.7798167812612218
Energy: -1.0218929604328286
Energy: -0.9730432987334255
Energy: -1.3194165409520588
Energy: -1.753369906914297
Energy: -1.3194165158465438
Energy: -1.1125888021388262
Energy: -1.7169864994332986
Energy: -1.6602743035538396
Energy: -1.7169865617056252
Energy: -1.5909648261219476
Energy: -1.4653997387508235
Energy: -1.1234271011019832
Energy: -1.465475597566599
Energy: -0.5796820000655079
Energy: -1.6922695207886929
Energy: -1.6495387283957792
Energy: -1.7046748362413537
Energy: -1.5224875593584717
Energy: -1.5231283682697494
Energy: -1.329160602329515
Energy: -1.5233893736798647
Energy: -1.5434123327813423
Energy: -1.0810359186638758
Energy: -0.24904057073817418
Energy: -1.0799270316555394
Energy: -1.605338659453129
Energy: 0.4745197364495464
Energy: -1.510799320092837
Energy: 0.4745197360292796
Energy: -1.0317903532297292
Energy: -1.7492409500134383
Energy: -1.1408179243395502
Energy: -1.7511280136352565
Energy: -1.7603659738173154
Energy: -1.7468828250317452
Energy: -1.0700585977974832
Energy: -1.677710619081779
Energy: -1.8208039049996236
Energy: -0.7299718477593927
Energy: -1.5011587146468968
Energy: -0.7299716980674568
Energy: -1.79500233349497
Energy: -1.7387093414005412
Energy: -1.1873362038616493
Energy: -1.738702845449543
Energy: -1.1959216377033515
Energy: -1.7831132197134423
Energy: -1.2695790593190215
Energy: -1.7831425377371437
Energy: -0.5401629097718025
Energy: -1.3402092744339464
Energy: -1.636468710350672
Energy: -1.2418622428436146
Energy: -1.4949070409317622
Energy: -1.694918256778141
Energy: -0.30797685216152215
Energy: -1.6869644247218847
Energy: -1.324913988417235
Energy: -1.6842311386762765
Energy: -1.4918633708825089
Energy: -1.687518348689234
Energy: -1.2683201597914935
Energy: -1.7595471901048152
Energy: -1.8120610237985868
Energy: -1.7595464940876742
Energy: -1.23913420228439
Energy: -1.4270384583627567
Energy: -1.1587884052642061
Energy: -1.4270384436032346
Energy: -1.0584341096528143
Energy: -1.8322401035548044
Energy: -1.701997380673834
Energy: -1.841525919676226

minimum gb energy = -1.841525919676226 eV
minimum distance =  2.21172253946351 Angstroms
sigma value = 37


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

Energy: 0.03170989081607671
Energy: -0.719801310786114
Energy: -0.801715343181385
Energy: -0.36820202220085313
Energy: -0.5028909338947607
Energy: -0.6800720614165089
Energy: -0.6139565071440323
Energy: -0.680069435197412
Energy: -0.5421920753675441
Energy: -0.8364523384587826
Energy: -0.5188392586429589
Energy: -0.8530893138824057
Energy: -0.5837766331754913
Energy: -0.7731186012901948
Energy: -0.6054568211579265
Energy: -0.7338095212314792
Energy: -0.6866793073308368
Energy: -0.6310925020417746
Energy: -0.46097388446518467
Energy: -0.6587865917499359
Energy: -0.8072574923908135
Energy: 0.3177502924110967
Energy: -0.6880189381304243
Energy: 0.31775029294141094
Energy: -0.2653091156878758
Energy: 0.40472344268243277
Energy: -0.6231777148005574
Energy: 0.40472344258547743
Energy: -0.615062819369704
Energy: -0.19425845225729443
Energy: -0.19046777892008648
Energy: -0.19947295663368203
Energy: -0.5612733134298078
Energy: -0.04682394175098228
Energy: -0.1265365285324538
Energy: -0.046834155023637664
Energy: -0.694571963209685
Energy: -0.5645031598818343
Energy: -0.5959934237759412
Energy: -0.6087863597522788
Energy: -0.8449262019519161
Energy: -0.7594664281122272
Energy: 0.22377591677783887
Energy: -0.7129058694416369
Energy: -0.5554522041603988
Energy: -0.9162218471767078
Energy: -0.5531399285249113
Energy: -0.9102751772846659
Energy: -0.6557738786996293
Energy: -0.9789346612660551
Energy: -0.5052225928753902
Energy: -0.949598021689727
Energy: -0.486010708467065
Energy: -0.023682759880610606
Energy: -0.5799655432063624
Energy: -0.022379009762298074
Energy: -0.4527314771605466
Energy: -0.4602780514487
Energy: -0.47847209007563163
Energy: -0.45999391218781466
Energy: -0.43117233285529477
Energy: 0.31774819156796363
Energy: -0.83769701990604
Energy: 0.317748191702046
Energy: -0.6022408232444181
Energy: -0.8491708265210877
Energy: -0.42587501716806975
Energy: -0.8372639921577628
Energy: -0.20854121202819742
Energy: -0.9264213209540813
Energy: -0.8929082303494911
Energy: -0.9410636287902514
Energy: -0.18060543562275977
Energy: -0.42960449114288646
Energy: -0.649184662897285
Energy: -0.4055258148621722
Energy: -0.558054353814191
Energy: -0.3005339438691898
Energy: -0.5522867520466087
Energy: -0.29545752367193023

minimum gb energy = -0.9789346612660551 eV
minimum distance =  2.24144663747657 Angstroms
sigma value = 25


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

Energy: -0.6739207433209008
Energy: -0.7748568582076044
Energy: -1.6630437148780977
Energy: -0.7367435162414965
Energy: -0.9782048461957145
Energy: -1.5611224449330012
Energy: -1.3821303446242887
Energy: -1.5451394945477115
Energy: -0.8259897446420932
Energy: -1.6946307929500573
Energy: -1.5382369876786763
Energy: -1.703624713234862
Energy: -0.8735870500053021
Energy: 0.25821708163191687
Energy: -1.0887474076180939
Energy: 0.25821708163191687
Energy: -1.0531215403764533
Energy: -0.4671396510775155
Energy: -1.0960646644484167
Energy: -0.4666742917817073
Energy: -1.321324172810125
Energy: -1.212947757546502
Energy: -1.156035382003888
Energy: -1.0533189193449888
Energy: -1.1362606006856255
Energy: 0.754907285585912
Energy: -1.1363465759596056
Energy: 0.7549072855868472
Energy: -1.2725163431761135
Energy: -1.5093056285339783
Energy: -0.6895142322505351
Energy: -1.3746689503299798
Energy: -1.4618381467919674
Energy: -1.3577034723307628
Energy: -1.006640653156147
Energy: -1.3578490337038926
Energy: -1.4078354997821656
Energy: -0.7120857462661014
Energy: -0.9859116087424106
Energy: -0.7120857454911541
Energy: -1.6826636194395406
Energy: -1.7611281792619018
Energy: -0.6831215048038699
Energy: -1.7898954489788832
Energy: -0.7788651303422395
Energy: -0.8573664556035525
Energy: -1.0577586312486444
Energy: -0.8573859794694749
Energy: -0.7614066042866918
Energy: -0.8722051570541419
Energy: -1.0004574928520895
Energy: -0.8722050876373909
Energy: -0.8357298851764325
Energy: -0.6971900871542739
Energy: -0.7193547752623023
Energy: -0.6971900871729781
Energy: -1.4895080128972724
Energy: 0.21063087961273363
Energy: -1.0216195149469964
Energy: 0.21062711343903673
Energy: -1.5112705875080974
Energy: -0.8715530432496285
Energy: -0.9178128316035277
Energy: -0.9087241938358552
Energy: -1.1358964668654719
Energy: 0.4146114299085438
Energy: -1.002439811890733
Energy: 0.4146114299085438
Energy: -1.066880314141198
Energy: -0.7756756719684276
Energy: -1.083302453220205
Energy: -0.7546178272238521
Energy: -1.1334256974256218
Energy: -0.2774585678660231
Energy: -1.2620431316043599
Energy: -0.2774585679277468
Energy: -0.9786994768569369
Energy: -1.6038847880700295
Energy: -1.2958704134200147
Energy: -1.5772083862806798
Energy: -0.8068726529412645
Energy: -1.5509110196628375
Energy: -1.2023076513379265
Energy: -1.545278080861403
Energy: -1.2103224633369685
Energy: -0.0007009445791537368
Energy: -0.7472409484808855
Energy: -0.0007009445539031201
Energy: -0.8039775915134477
Energy: -0.926285937965448
Energy: -1.3472643586323907
Energy: -0.927732721670977
Energy: -0.6457351280630755
Energy: -1.4539307639170007
Energy: -1.6873988724148279
Energy: -1.4344280080113463
Energy: -0.9332754783543715
Energy: -1.4460406236264909
Energy: -0.8301101061442997
Energy: -1.4460406283265914
Energy: 0.32007510445297943
Energy: -0.8282145786188732
Energy: -1.6766647260907757
Energy: -0.830109961730964

minimum gb energy = -1.7898954489788832 eV
minimum distance =  2.255731318731 Angstroms
sigma value = 41


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

Energy: -0.934355009611193
Energy: -1.0785623034324912
Energy: -2.112112893395643
Energy: -1.2189091272398629
Energy: -1.3400321930086176
Energy: -1.6313240906775575
Energy: -1.753434675213122
Energy: -1.729788799413886
Energy: -1.2489808539751135
Energy: -2.143736099867155
Energy: -2.005248239793206
Energy: -2.038170018362269
Energy: -1.3758325007303926
Energy: -1.8017769393695906
Energy: -1.5379393180673488
Energy: -1.8710767274210105
Energy: -1.4554437731313246
Energy: -1.7213536302843584
Energy: -1.84601675462921
Energy: -1.7402762309488957
Energy: -1.4202610351758946
Energy: -0.8708035136849839
Energy: -1.7669787078450505
Energy: -0.5708211329468622
Energy: -1.6263081858881117
Energy: 0.590533613860901
Energy: -1.4947649220599426
Energy: 0.5905336138616678
Energy: -1.5551149376824844
Energy: -0.44286616477841956
Energy: -1.602227570123097
Energy: -0.4428665102626434
Energy: -1.7749757350436013
Energy: -1.5822732507100776
Energy: -1.4408155297442318
Energy: -1.5950896715362706
Energy: -1.8857359003551106
Energy: 0.20222688125989233
Energy: -1.544286872125384
Energy: 0.20222688126525937
Energy: -1.9698677631068624
Energy: -1.7449840504504925
Energy: -1.1904225415635414
Energy: -1.7722567628191699
Energy: -1.994400502879694
Energy: 0.4391348988862372
Energy: -1.3867047458928867
Energy: 0.4391348988862372
Energy: -1.9354681944119323
Energy: -2.0875059057597287
Energy: -1.2210322099765898
Energy: -2.0875059056616583
Energy: -1.9084933283146128
Energy: -1.7065144249036888
Energy: -1.0287013994518865
Energy: -1.7065145551547658
Energy: -2.1611180770630503
Energy: -2.2077805408721805
Energy: -1.4410898181544303
Energy: -2.207780541243097
Energy: -1.0077361615980154
Energy: -1.848548611086859
Energy: -1.141403666371084
Energy: -1.8485486101840494
Energy: -1.311686197120232
Energy: -1.9611640986403929
Energy: -1.6375068376536528
Energy: -1.9614888351939963
Energy: -2.0567776961932025
Energy: -2.184938833509511
Energy: -1.4759753440848238
Energy: -2.1680230306035937
Energy: -1.9407044964563467
Energy: -1.7018079916543851
Energy: -1.0721592442573105
Energy: -1.7160914651762709
Energy: -1.740404674908295
Energy: 0.1306072400428992
Energy: -1.1265436532925368
Energy: 0.13060724137869492
Energy: -1.026022808813998
Energy: -0.29107810151224595
Energy: -1.410655128753865
Energy: -0.290868991054478
Energy: -1.6938633835477757
Energy: 0.5830702579432419
Energy: -1.7556851213998534
Energy: 0.5830702579432419
Energy: -1.4859004537133318
Energy: -1.5649788439590184
Energy: -1.466073547864421
Energy: -1.503364975599515
Energy: -1.5521065749627165
Energy: -0.6843942412031132
Energy: -1.6058504841418675
Energy: -0.8467641050640181
Energy: -1.3868011976613714
Energy: -1.7527839205858748
Energy: -1.763590230889598
Energy: -1.6781366474824633
Energy: -1.1762640760500684
Energy: -0.4306944927093844
Energy: -1.7431985609844691
Energy: -0.42872533945296637
Energy: -1.276084044463775
Energy: -0.4538901596302673
Energy: -1.8416179724337793
Energy: -0.4538901347077047
Energy: -1.3358743986575659
Energy: 0.12266350780079878
Energy: -1.7669721337877784
Energy: 0.12266350780156549
Energy: -0.8879157784643212
Energy: -1.8364213192337764
Energy: -1.7176596645394242
Energy: -1.8364320503834553
Energy: -1.4227894837111612
Energy: -1.7343094131818888
Energy: -2.003718106267119
Energy: -1.73430941285694
Energy: -1.4942175700224052
Energy: -2.2956889709201955
Energy: -2.332788443716242
Energy: -2.296369493152504
Energy: -1.5763486233528237
Energy: -2.0771864438349796
Energy: -1.9590535643878488
Energy: -2.0771864418623207

minimum gb energy = -2.332788443716242 eV
minimum distance =  2.23779129566108 Angstroms
sigma value = 15


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

Energy: -1.4432484040832851
Energy: -2.173627396745807
Energy: -2.332923755291252
Energy: -2.242656517085002
Energy: -1.7436790207333515
Energy: -2.6545936835001545
Energy: -2.2325489092044997
Energy: -2.6535773324506264
Energy: -1.5352001449458272
Energy: -2.7646073500258725
Energy: -2.250730070726292
Energy: -2.764607523176544
Energy: -1.6613080275095322
Energy: -2.174845840876302
Energy: -1.5212894712748695
Energy: -2.1748648009611173
Energy: -1.6049507697457528
Energy: -2.199126135679229
Energy: -1.8187846924974849
Energy: -2.2049185568239396
Energy: -1.7830953468447777
Energy: -0.9896491897952304
Energy: -1.600947122153892
Energy: -0.9970696166974988
Energy: -2.039526159716195
Energy: 0.39007426028005926
Energy: -2.102996103929748
Energy: 0.3900742602820078
Energy: -2.0316252181912464
Energy: -1.8623618604466134
Energy: -2.03328034009569
Energy: -1.8576987383194363
Energy: -1.7549096683318173
Energy: -2.584645440286038
Energy: -1.8685072354523122
Energy: -2.7099748531500167
Energy: -1.7933594004619484
Energy: -1.438123254006315
Energy: -2.0698586479574277
Energy: -1.4381232249974576
Energy: -2.0410008552505645
Energy: -1.478127019025078
Energy: -1.5558498632373468
Energy: -1.480147263421665
Energy: -2.2677668493691034
Energy: -0.5303091638836045
Energy: -1.9576883438137176
Energy: -0.5301389147931642
Energy: -1.9696407102301399
Energy: -2.675350538949882
Energy: -1.5235413734919616
Energy: -2.6753662335446076
Energy: -1.9498682442822233
Energy: -2.6908839569271055
Energy: -1.6185358210645784
Energy: -2.685321033283246
Energy: -1.462765545222322
Energy: 0.360281853948634
Energy: -1.6605290303543236
Energy: 0.36028185394928347
Energy: -1.7194479966528922
Energy: -2.743626930429983
Energy: -1.3195170982569122
Energy: -2.7435412759481532
Energy: -2.1607411889496007
Energy: -2.493071246221761
Energy: -1.7627977204423808
Energy: -2.49307124016643
Energy: -2.7527897188333763
Energy: -2.7040250006653554
Energy: -1.7651119748184263
Energy: -2.704041515086841
Energy: -2.6053526389270742
Energy: -2.607597490241135
Energy: -1.3062915610895462
Energy: -2.6075974944883873
Energy: -2.364767757468989
Energy: -2.5964656361890475
Energy: -1.1632126130034315
Energy: -2.596465699320767
Energy: -1.5036884532295478
Energy: -2.6075151822881266
Energy: -1.5280148670417955
Energy: -2.6075152497741505
Energy: -1.884145661707441
Energy: -2.6787551038693445
Energy: -1.6173864933614481
Energy: -2.6787597297432653
Energy: -2.0128948765402077
Energy: -2.7471215533489284
Energy: -1.5638999239460645
Energy: -2.573251797612889
Energy: -1.9110848341576852
Energy: -1.0993614041921758
Energy: -1.9907650555483187
Energy: -1.1005787646589926
Energy: -1.98376319520239
Energy: 0.5005267355175241
Energy: -1.8709886708237335
Energy: 0.5005267355168747
Energy: -1.7822142911013867
Energy: -1.2779444378509892
Energy: -1.548753706075799
Energy: -1.8726439650334132
Energy: -1.232566805750923
Energy: -1.290531929988282
Energy: -1.9826129798681555
Energy: -1.288818874317959
Energy: -1.8710539111591102
Energy: -1.6036442523526724
Energy: -1.8276445976558453
Energy: -1.6036422570632467
Energy: -1.6063466929809518
Energy: 0.33417029442914514
Energy: -1.9405532714950722
Energy: 0.3341702944596725
Energy: -1.8578594664269203
Energy: -2.7527152427796553
Energy: -2.258793656995921
Energy: -2.75393986995108
Energy: -1.7597377382094574
Energy: -0.955100452026935
Energy: -1.3279087725947876
Energy: -0.7760205691661314
Energy: -1.789870722812909
Energy: -2.5510110830378028
Energy: -1.34242161443655
Energy: -2.5509869508456866
Energy: -1.670378087859321
Energy: -2.660196383424749
Energy: -1.2634667339490309
Energy: -2.660196077617146
Energy: -1.6815244270437786
Energy: -2.779592284447034
Energy: -2.389563241822426
Energy: -2.7570251734897506
Energy: -1.3725162702767812
Energy: -2.4539528682991905
Energy: -1.5637907087903795
Energy: -2.4539904762034226
Energy: -1.6785746077446542
Energy: -2.824884861144615
Energy: -2.6235613960011297
Energy: -2.8261755665189296
Energy: -1.4030795971583259
Energy: -2.7632107618298494
Energy: -2.578255674107911
Energy: -2.7640863817008205

minimum gb energy = -2.8261755665189296 eV
minimum distance =  2.25547164445531 Angstroms
sigma value = 85


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

Energy: -0.2903292061274896
Energy: -1.57709506361277
Energy: -1.0567500596848642
Energy: -1.0641685068049735
Energy: -0.49911871262597857
Energy: -1.3723682938278392
Energy: -1.1950479169326984
Energy: -1.372368099929908
Energy: -0.19227752768280998
Energy: -1.211342076240896
Energy: -1.3605296800734703
Energy: -1.2113420764475602
Energy: -0.5721880312527724
Energy: -1.5723205363951263
Energy: -0.6404273343679453
Energy: -1.608054051985982
Energy: -0.5807634727522226
Energy: -1.2755201167607126
Energy: -1.2510877351988432
Energy: -1.2786270864327085
Energy: -0.6052935428165414
Energy: -0.5077943570273318
Energy: -1.0198413688113366
Energy: -0.5149087157366871
Energy: -0.5436499214986442
Energy: -0.9294162211770498
Energy: -0.8681346711904925
Energy: -0.9294187222327351
Energy: -0.5649741710887676
Energy: -1.3031320404749005
Energy: -1.0864005688095162
Energy: -1.3357051879620294
Energy: -0.7839559797105017
Energy: -0.9465167938150181
Energy: -0.8641877663977783
Energy: -0.7746092150771088
Energy: -0.8483840441779494
Energy: -1.2899635448626872
Energy: -0.704665826329797
Energy: -1.2898410218699015
Energy: -0.6785663868137828
Energy: -0.9430333882287554
Energy: -0.8922611282183399
Energy: -0.9581519372652239
Energy: -1.0571764287348107
Energy: -1.193302584538612
Energy: -0.6065402194504458
Energy: -0.9515991173114773
Energy: -0.945221933042989
Energy: -0.6917855613150959
Energy: -0.39649100869624837
Energy: -0.7222868415800082
Energy: -0.9146669836266285
Energy: -0.8077758651703343
Energy: -0.6987080393157697
Energy: -0.8293543434010232
Energy: -1.3610067631322207
Energy: -0.9815855002525369
Energy: -0.5475697125658485
Energy: -0.9816017061035245
Energy: -0.909318419251309
Energy: -0.3097169272354044
Energy: -0.5604975259123353
Energy: -0.3097169273210046
Energy: -1.4501932468584473
Energy: -1.5852105106345633
Energy: -0.5269088145721247
Energy: -1.5839008340446215
Energy: -1.3935956167365435
Energy: -0.6276684663686628
Energy: -0.43013458308464375
Energy: -0.6276684548413439
Energy: -0.5122049202963044
Energy: -1.5270492135736426
Energy: 0.08436429117429539
Energy: -1.5270492294462135
Energy: -1.5674647844817884
Energy: -1.549701955666423
Energy: -0.03720604845929321
Energy: -1.5497019522350164
Energy: -0.6181093250582289
Energy: -1.312501464898241
Energy: -0.4375749166180826
Energy: -1.3125006403547677
Energy: -1.5870709678768011
Energy: -1.5653852493068618
Energy: -0.3035938739458045
Energy: -1.565385249366549
Energy: -1.207508159351278
Energy: -1.163884653116075
Energy: -0.19723115813386868
Energy: -1.163884653125088
Energy: -1.5209394926075008
Energy: -1.3571786671823873
Energy: -0.4013113050407108
Energy: -1.3571786200387144
Energy: -1.1636221256682884
Energy: -1.6201373464700215
Energy: -0.5564330041139264
Energy: -1.6201876440160734
Energy: -0.9002902085420589
Energy: -0.809460040159064
Energy: -0.7393768305220021
Energy: -0.8094606199570298
Energy: -0.8056553305758044
Energy: -0.9238845653194695
Energy: -0.5413855868248999
Energy: -0.9248884861582614
Energy: -1.0268432302714212
Energy: -0.3515141539143999
Energy: -0.6590888394671833
Energy: -0.35151419714353566
Energy: -0.9060415380969149
Energy: -1.2884941061017414
Energy: -0.7233848728078618
Energy: -1.2595667823070276
Energy: -0.7537306419495395
Energy: 0.31375284588764396
Energy: -0.6193448534564556
Energy: 0.31375284590229047
Energy: -0.755543126945774
Energy: -0.8135254852684866
Energy: -0.5765830794387302
Energy: -0.8135255237919689
Energy: -0.9317327789857599
Energy: 0.263492466325837
Energy: -0.7196305702447193
Energy: 0.2634924663596367
Energy: -0.639817216299682
Energy: 0.44296192063370826
Energy: -1.1342595106927904
Energy: 0.44296192063370826
Energy: -0.7273095137994738
Energy: -1.2055425087486051
Energy: -1.0655429127992264
Energy: -1.205542507868534
Energy: -0.7449704453992687
Energy: -0.7439333734430791
Energy: -0.5414028155922884
Energy: -0.7829220736302874
Energy: -0.772658949391266
Energy: -1.0046005118866552
Energy: -1.204927621081669
Energy: -1.033845916097608
Energy: -0.5116127006491975
Energy: -0.8875402174428733
Energy: -1.0767632131826976
Energy: -0.8997867484339391
Energy: -0.48495703960404074
Energy: -1.6042916337216804
Energy: -1.2494291606601706
Energy: -1.604291588620889
Energy: -0.5035069230086535
Energy: 0.24968715488195856
Energy: -1.36451255066915
Energy: 0.24968715495065885
Energy: -0.29412330165242256
Energy: -1.5479733266860793
Energy: -1.239530501995754
Energy: -1.5479733268657043
Energy: -0.34439249470352296
Energy: -1.5190658676100912
Energy: -1.5734056809238939
Energy: -1.5190658699429072
Energy: -0.48659023899314946
Energy: -1.2411061876219618
Energy: -1.2160473034780765
Energy: -1.2411061876517926
Energy: -0.9254456325365831
Energy: -1.531647696333259
Energy: -1.6002467671447602
Energy: -1.5316477470237182

minimum gb energy = -1.6201876440160734 eV
minimum distance =  2.24770148799191 Angstroms
sigma value = 113


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

Energy: 0.01705336981565087
Energy: 0.2522732286223125
Energy: 1.2469101508948603
Energy: 0.017696659883774817
Energy: -1.9768806624971689
Energy: -2.672162600297055
Energy: -3.3203185486833995
Energy: -4.186077791535009
Energy: -1.6684751447305741
Energy: -2.250071081173704
Energy: -3.1374096422332416
Energy: -2.15906504429937
Energy: 0.018192344581361937
Energy: -1.4443633578058668
Energy: -3.218915285633792
Energy: -1.4443630454841494
Energy: -3.216364996703454
Energy: -2.4101372505530745
Energy: -2.3201317884609702
Energy: -2.410136414899811
Energy: -1.8345979599737532
Energy: -2.194973105932916
Energy: -3.2631741920741275
Energy: -2.0678146201223493

minimum gb energy = -4.186077791535009 eV
minimum distance =  2.41528753371785 Angstroms
sigma value = 1