Model name: model_name=EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000
a1: a1=[1, 0, 0]
a2: a2=[0, 1, 0]
a3: a3=[0, 0, 1]
Species: species=Fe
Lattice type: short_name=bcc
Lattice constant (meters) and cohesive energy (J): a=2.86696694791317
cohesive_energy=4.004851223003315
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=[1.9516594231744198e-19, 3.07725259562478e-19, 3.7033832241919797e-19, 4.39767044676954e-19, 4.83987119775354e-19, 5.12097308818884e-19, 5.326003632041819e-19, 5.494504548639599e-19, 5.64248158255584e-19, 5.773779957712139e-19, 5.89134767911506e-19, 5.9971073587254e-19, 6.0895529505072e-19, 6.16770712671372e-19, 6.23171408324202e-19, 6.282743409034919e-19, 6.322653628987859e-19, 6.35322315916458e-19, 6.37605417619908e-19, 6.39249250846392e-19, 6.40375581020094e-19, 6.41088549622224e-19, 6.41474674191018e-19, 6.415980417918361e-19, 6.4146345895458e-19, 6.410260647334979e-19, 6.40223374239864e-19, 6.39090635359626e-19, 6.3792104641680595e-19, 6.371952604016039e-19, 6.372401213473559e-19, 6.376422676824899e-19, 6.366361007563379e-19, 6.31283228622144e-19, 6.18682109395734e-19, 5.96512791311076e-19, 5.623768159470719e-19, 5.14721674145376e-19, 4.54620824250768e-19, 3.83234242146264e-19, 2.9742005945258996e-19, 1.9259124446660396e-19, 6.49165122034218e-20, -9.8795818870659e-20, -3.33863169169554e-19, -6.46169051728638e-19, -1.0113675915059639e-18, -1.4627632341924898e-18, -2.07598832997282e-18, -3.0053949735898798e-18, -4.530635085625199e-18, -7.126577798630039e-18, -1.233416455565292e-17, -2.11604274582282e-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: 0.012279316064591215
Energy: -3.8097690524179635
Energy: -2.6817101517247566
Energy: -3.799194215843749
Energy: -3.7940427667814602
Energy: -0.43077665080686606
Energy: -3.8778139688719193
Energy: -0.4276609757113581
Energy: -2.63971612089418
Energy: -3.869543998623756
Energy: 0.8898854642030157
Energy: -3.8897511588570257
Energy: -3.866178293456355
Energy: -0.43811742503129264
Energy: -3.871708284383318
Energy: -0.4157360964458015

minimum gb energy = -3.8897511588570257 eV
minimum distance =  2.32571137005643 Angstroms
sigma value = 1


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

Energy: -3.3533862469623514
Energy: -3.9784969182651775
Energy: -3.466755201979151
Energy: -3.952876847638134
Energy: -3.040359383092134
Energy: -4.371809418527546
Energy: -3.6486964643670277
Energy: -4.326056195467851
Energy: -3.2122436777949575
Energy: -4.9517294490400845
Energy: -3.8162721336372094
Energy: -4.898198624762194
Energy: -3.057689063050694
Energy: -4.677575258159767
Energy: -3.3323752770186426
Energy: -4.7203471241586215
Energy: -3.6706902190821578
Energy: -4.866624783177113
Energy: -3.5534740666763414
Energy: -5.018606992650391
Energy: -3.0206753698769697
Energy: -4.680170230178771
Energy: -3.511042814848351
Energy: -4.896811917251671
Energy: -3.0873859986498053
Energy: -3.9894525606706632
Energy: -3.5110736896722283
Energy: -4.254801860869035
Energy: -3.418004588938984
Energy: -4.517093616619308
Energy: -2.6001320030350854
Energy: -4.6752447921693765
Energy: -3.302262356944072
Energy: -4.2679077478484455
Energy: -3.413998475866647
Energy: -4.551916715250555
Energy: -3.8668788528937736
Energy: -4.756634578368912
Energy: -3.1849572680367526
Energy: -4.896103588505307
Energy: -3.7594457676401665
Energy: -4.260295016634291
Energy: -3.1301636370906616
Energy: -4.247332829057988
Energy: -3.563278166508058
Energy: -4.255430466338177
Energy: -3.3222582921317825
Energy: -4.507672417404638
Energy: -3.7984678421601448
Energy: -4.17136554936302
Energy: -3.1506306303762996
Energy: -4.158315992898689
Energy: -4.051020775867642
Energy: -4.640678910368049
Energy: -3.109937245069899
Energy: -4.541143802147443
Energy: -3.1827586255609885
Energy: -4.6494052902260306
Energy: -3.7013908933639166
Energy: -4.6626117322606495
Energy: -4.137263461029517
Energy: -3.7385631329319735
Energy: -3.1966619297502925
Energy: -3.8857101008818167
Energy: -3.861274904209647
Energy: -4.455983758163588
Energy: -2.883732980445271
Energy: -4.584525515342869
Energy: -3.806663283985974
Energy: -4.823614064666192
Energy: -3.262776207418317
Energy: -4.600277352937961
Energy: -3.587707320680888
Energy: -4.5023352007376065
Energy: -3.3360211077442954
Energy: -4.381059400102182
Energy: -3.524508548425848
Energy: -4.734420964022277
Energy: -3.4973655002143866
Energy: -4.613225765973648
Energy: -3.2468476644629023
Energy: -5.3890297078883265
Energy: -2.7064709714581245
Energy: -5.726869775673172
Energy: -3.395542486848732
Energy: -4.813898122701759
Energy: -3.234251435601557
Energy: -4.691376732938858
Energy: -3.7738086622611604
Energy: -3.925927306881368
Energy: -3.47470826892125
Energy: -3.80970393098211
Energy: -3.9116877204808937
Energy: -4.6063090556631305
Energy: -3.1576435229447064
Energy: -4.5371459637148455
Energy: -3.2457936669050986
Energy: -4.105152412314017
Energy: -3.121752226178191
Energy: -3.97630238323756
Energy: -3.9474502843938892
Energy: -4.654253134649437
Energy: -3.6763641623502727
Energy: -4.664018675348175
Energy: -3.3476363354496383
Energy: -4.254453296463286
Energy: -3.3766701449662766
Energy: -4.242016245160086
Energy: -3.116440458792948
Energy: -4.604916610360855
Energy: -2.9843660856699934
Energy: -4.53671088901302
Energy: -3.3564274800214613
Energy: -3.7770413939911816
Energy: -3.0152053253089157
Energy: -3.8538694945180967
Energy: -3.1551945357299656
Energy: -4.280241358808903
Energy: -3.3361132103625146
Energy: -4.435698174625582
Energy: -3.2603490438134437
Energy: -4.141648107220098
Energy: -3.4267265341551862
Energy: -4.268012492035028
Energy: -2.7747642016229763
Energy: -4.983476942927453
Energy: -3.4166938843434846
Energy: -4.895588588949776
Energy: -3.427859686512222
Energy: -4.294332980632233
Energy: -3.78316635952885
Energy: -4.376701768649778

minimum gb energy = -5.726869775673172 eV
minimum distance =  2.26701493293166 Angstroms
sigma value = 1


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

Energy: -1.860835880823997
Energy: -4.139660048818332
Energy: -2.8236956784274247
Energy: -4.200926861176142
Energy: -3.6342679781683698
Energy: -4.541521489882635
Energy: -2.7514797794752144
Energy: -4.57043931013622
Energy: -2.7583462721885175
Energy: -4.364211044220859
Energy: -3.126245166930041
Energy: -4.271099701000089
Energy: -2.5071837235857886
Energy: -3.9981471635917756
Energy: -3.0008801485979735
Energy: -4.2016079290331465
Energy: -2.8641201266538436
Energy: -3.7873600871942616
Energy: -2.1788220967658543
Energy: -3.8006490827943917
Energy: -3.4767027896415628
Energy: -4.179881330280816
Energy: -2.5192934511795215
Energy: -4.151787092924905
Energy: -3.363632462401683
Energy: -4.114474122277179
Energy: -4.110982773833688
Energy: -4.051705513245207
Energy: -2.7896621992764463
Energy: -4.459693323317551
Energy: -3.0890162406416475
Energy: -4.439743692526599
Energy: -2.597529126008182
Energy: -4.72565295603961
Energy: -3.6020389956973973
Energy: -4.736308525119255
Energy: -2.656361781007171
Energy: -3.948835171596955
Energy: -3.8725986854880206
Energy: -4.036561569255456
Energy: -3.624584626333742
Energy: -4.026131108751948
Energy: -3.6346547016543105
Energy: -4.224848106817622
Energy: -3.4155253782906168
Energy: -4.620729083543904
Energy: -3.1881867595776483
Energy: -4.769829756780139
Energy: -3.4995489546285734
Energy: -4.301021725640849
Energy: -2.613742518858606
Energy: -4.324354714569561
Energy: -3.361935528521266
Energy: -4.37355009645678
Energy: -2.67345721210695
Energy: -4.387540691961456
Energy: -3.3809574858801503
Energy: -4.096612019572109
Energy: -3.762105438650083
Energy: -4.025371971799175
Energy: -3.1947115842762104
Energy: -3.847174236198431
Energy: -2.7838051124243526
Energy: -3.8021811995237087
Energy: -3.3939556568375093
Energy: -4.46429590528191
Energy: -2.7360738922831076
Energy: -4.370138274830167
Energy: -2.9406779757191024
Energy: -4.0425853696689975
Energy: -2.408606092839485
Energy: -4.155706047036143
Energy: -2.8908741425952496
Energy: -4.316093383317029
Energy: -3.5585800827227487
Energy: -4.389387384383713
Energy: -3.002929710512573
Energy: -3.2483899149075923
Energy: -2.4975386916000906
Energy: -3.5768419529512907
Energy: -3.4170571476329887
Energy: -4.25772011965022
Energy: -3.048717670639987
Energy: -4.1033797144278745
Energy: -2.693122297477463
Energy: -4.30589504830555
Energy: -2.7385769402988274
Energy: -4.25840562382104
Energy: -3.3374897789038376
Energy: -4.434112195593165
Energy: -2.555290310647398
Energy: -4.40599345094002
Energy: -3.5656506995352926
Energy: -4.131579381644023
Energy: -2.610512678996433
Energy: -4.171033798077066
Energy: -3.2752131537477798
Energy: -4.646392749458543
Energy: -3.5802057065865562
Energy: -4.556616246305287
Energy: -3.835736527566724
Energy: -4.537133187126682
Energy: -2.9711002521578496
Energy: -4.43121768353997
Energy: -2.7528920395871506
Energy: -4.286528625047834
Energy: -3.7329646981521893
Energy: -4.298829713508063
Energy: -2.593736128037859
Energy: -4.335780992807135
Energy: -2.704726175823073
Energy: -4.388935000396359
Energy: -3.838095724909755
Energy: -4.1074560942123295
Energy: -2.9280830101645345
Energy: -4.136274996872096

minimum gb energy = -4.769829756780139 eV
minimum distance =  2.24986731918899 Angstroms
sigma value = 25


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

Energy: -3.7222728440002983
Energy: -3.6032363165802668
Energy: -2.5632865071507145
Energy: -3.578065252021583
Energy: -2.9412794487087788
Energy: -3.4729338619644228
Energy: -3.14854659251069
Energy: -3.4880710133166595
Energy: -2.866664830162762
Energy: -3.7901337800666073
Energy: -3.269305073587289
Energy: -3.8304262155458275
Energy: -2.511938194797297
Energy: -3.4560511495601216
Energy: -2.944788742462606
Energy: -3.392433561442767
Energy: -2.672165374845805
Energy: -3.6274831791231326
Energy: -2.54543621381147
Energy: -3.6396141031286366
Energy: -3.2080027076673288
Energy: -3.330845761236577
Energy: -2.660958249783786
Energy: -3.3466859609749187
Energy: -3.042139484328101
Energy: -3.187954102318772
Energy: -2.696429899584929
Energy: -3.2620825090543994
Energy: -2.988439884625416
Energy: -3.585082103103686
Energy: -2.8570251025409164
Energy: -3.6823984847374294
Energy: -2.5455433486925436
Energy: -3.398287709367387
Energy: -3.2601356069606124
Energy: -3.472400935004391
Energy: -3.091682247257296
Energy: -3.573900689028346
Energy: -2.853968124808708
Energy: -3.444814952885236
Energy: -2.9164680442291027
Energy: -3.469288435269328
Energy: -2.9302618265610874
Energy: -3.4719784975660226
Energy: -2.865384519252341
Energy: -3.462295287395203
Energy: -2.5231373382423654
Energy: -3.5149918785229644
Energy: -2.608759964610491
Energy: -3.2551179663228638
Energy: -3.126593927666785
Energy: -3.2432210887590465
Energy: -3.287159004413854
Energy: -3.620846437224908
Energy: -2.6633019629140398
Energy: -3.636533267728163
Energy: -2.6186065980121906
Energy: -3.5682649904420196
Energy: -2.8179192471215573
Energy: -3.556904069539022
Energy: -3.282188108721565
Energy: -3.725399132455387
Energy: -2.859134443013671
Energy: -3.6425006450009674
Energy: -3.0275495593691946
Energy: -3.3248771143028275
Energy: -2.7469436661700497
Energy: -3.522636419893509
Energy: -3.259068429053029
Energy: -3.636300905311469
Energy: -3.117760240735541
Energy: -3.6247522825263205
Energy: -3.099372806759026
Energy: -3.521327005405501
Energy: -3.650596685915404
Energy: -3.5927596834519817
Energy: -2.877375343907688
Energy: -3.675567408136023
Energy: -2.921193953445842
Energy: -3.63238036612736
Energy: -2.6628648168686624
Energy: -3.509430211875838
Energy: -2.6479334100058476
Energy: -3.5121143730814937
Energy: -3.039753027056077
Energy: -3.5091431816091685
Energy: -2.734009738910418
Energy: -3.481856755615748
Energy: -2.989965111011716
Energy: -3.463900593960803
Energy: -3.9163141908731207
Energy: -3.5195995385285186
Energy: -2.89551345451702
Energy: -3.418485412090632
Energy: -3.341197564705919
Energy: -3.3510690047765785
Energy: -2.8233790541323645
Energy: -3.357180069147686
Energy: -2.855388444773494
Energy: -3.2555159731316694

minimum gb energy = -3.9163141908731207 eV
minimum distance =  2.23230008014204 Angstroms
sigma value = 9


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

Energy: -3.1518834573974357
Energy: -3.191846974236999
Energy: -2.8699300835160213
Energy: -3.256735455043862
Energy: -2.746071087178264
Energy: -3.0150617174747834
Energy: -2.9371209371423586
Energy: -2.8572296607058867
Energy: -2.478108096039612
Energy: -3.1195148232183634
Energy: -2.9206115619599156
Energy: -3.2911491799062
Energy: -2.8572912216453057
Energy: -2.641220519175988
Energy: -2.8496437371114256
Energy: -2.623173684509171
Energy: -2.8255895977858865
Energy: -2.388168203934086
Energy: -2.630111922286156
Energy: -2.450579747461034
Energy: -3.241268016928321
Energy: -2.602158727848349
Energy: -2.6614874967068176
Energy: -2.653146826393505
Energy: -2.2778468536265706
Energy: -3.679027083725442
Energy: -2.703643072448972
Energy: -3.709452681921489
Energy: -2.429082314554476
Energy: -2.878673011507584
Energy: -2.7483090988319043
Energy: -2.902448813601579
Energy: -2.9550021983080597
Energy: -2.9538379861706683
Energy: -2.3766367842376357
Energy: -2.8969630437435154
Energy: -2.5679776759537605
Energy: -2.9327058330657114
Energy: -2.431452220611179
Energy: -3.0748488845430666
Energy: -2.5441220091664305
Energy: -2.8069595044919042
Energy: -2.614231763782847
Energy: -2.8305227971197446
Energy: -3.161932351261901
Energy: -2.7957264366166923
Energy: -2.764514882589452
Energy: -2.8600675115975727
Energy: -3.4171752191938998
Energy: -3.232822875089254
Energy: -2.356045439819706
Energy: -3.2635544787220474
Energy: -2.7414520304035004
Energy: -2.8701827322138604
Energy: -2.133695871611485
Energy: -2.8007460357477947
Energy: -2.9307176240046284
Energy: -2.6979183945974734
Energy: -2.5374016265844035
Energy: -2.7073425912498514
Energy: -2.9902036420246483
Energy: -2.9273646223493497
Energy: -2.578449226668506
Energy: -2.9282011502337366
Energy: -3.265939646645922
Energy: -3.303671404727011
Energy: -2.407635010046979
Energy: -3.249995962364586
Energy: -3.2515910782190107
Energy: -2.9990453015927065
Energy: -2.7486616483462094
Energy: -2.884915049537971
Energy: -2.5118290424079537
Energy: -2.9142325568535394
Energy: -2.5274151907963973
Energy: -2.8744917968918373
Energy: -3.2036038878833866
Energy: -3.2180233613681253
Energy: -2.528766192645703
Energy: -3.2352051136125937
Energy: -3.11176910033956
Energy: -2.859870398050353
Energy: -2.8332685658236194
Energy: -2.8039801055314655

minimum gb energy = -3.709452681921489 eV
minimum distance =  2.23238576814321 Angstroms
sigma value = 25


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

Energy: -3.531278771219563
Energy: -3.716418745332183
Energy: -3.4641375875929534
Energy: -3.7619397098346736
Energy: -3.4339172409787757
Energy: -3.831984201062709
Energy: -3.033202568481162
Energy: -3.777348113525028
Energy: -2.958864971698491
Energy: -3.676836724600295
Energy: -3.3619506565824686
Energy: -3.598468045412588
Energy: -3.4251175492198387
Energy: -3.967787564228778
Energy: -3.5844099303851826
Energy: -3.8863475544164845
Energy: -3.6086420986780263
Energy: -3.3513814948135305
Energy: -3.480926269907481
Energy: -3.2959206074798466
Energy: -3.3151284603420175
Energy: -4.008293740056886
Energy: -3.413741182069861
Energy: -4.03401216605368
Energy: -3.638303330763675
Energy: -3.7492609377605035
Energy: -3.381079442232882
Energy: -3.630404767122209
Energy: -3.2578786445156003
Energy: -3.897260318043374
Energy: -3.23347792575242
Energy: -3.8856487530556874
Energy: -3.8767008328074524
Energy: -3.7887504261020073
Energy: -3.5954641638352403
Energy: -3.7512484779578172
Energy: -4.1197375870906106
Energy: -3.7685766697505354
Energy: -3.8036380366607543
Energy: -3.733551636419156
Energy: -3.548728727031448
Energy: -4.050449761660342
Energy: -3.181057744199147
Energy: -4.044556261541893
Energy: -3.6122982555827514
Energy: -3.8946055056897895
Energy: -3.3056678491438185
Energy: -3.999261047017403
Energy: -3.7082963095134907
Energy: -3.71434218928767
Energy: -3.572516684000544
Energy: -3.638687033788114
Energy: -3.220242387088256
Energy: -3.837981772339098
Energy: -3.5991153695898594
Energy: -3.7572048960330373
Energy: -3.1162705578849623
Energy: -3.807921580400031
Energy: -3.6514951250919245
Energy: -3.8383405701521593
Energy: -3.151577729260503
Energy: -4.010631970413856
Energy: -3.459236159235085
Energy: -3.9166597699971835
Energy: -3.6791392541555816
Energy: -3.9469698717234007
Energy: -2.7589467215167534
Energy: -3.790727782818152

minimum gb energy = -4.1197375870906106 eV
minimum distance =  2.26019531679587 Angstroms
sigma value = 17


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

Energy: -3.4738967317061524
Energy: -4.722222375951859
Energy: -3.333175696409215
Energy: -4.641612585402621
Energy: -3.5621941148467027
Energy: -4.505976519841703
Energy: -3.4317341189244366
Energy: -4.649970864389453
Energy: -3.3768370862873485
Energy: -4.1445860130958545
Energy: -3.650747451622716
Energy: -4.168286230981555
Energy: -3.8254043488793057
Energy: -4.669649806187
Energy: -3.605043408879245
Energy: -4.523649217294793
Energy: -3.8302624210050396
Energy: -3.8003152761055663
Energy: -4.129117323008045
Energy: -3.986474848923311
Energy: -3.629501008263941
Energy: -4.7650661042653635
Energy: -3.0001769894220622
Energy: -4.582750149250352
Energy: -3.099177047414717
Energy: -3.911243886879425
Energy: -3.536387441705125
Energy: -3.9748749572336384
Energy: -4.610506234826512
Energy: -4.358451461024202
Energy: -3.567777531447537
Energy: -4.331011552901756
Energy: -3.6330674613190306
Energy: -4.338534241859774
Energy: -2.88736249784418
Energy: -4.450303082482363
Energy: -3.5215720159198285
Energy: -4.062297520592518
Energy: -3.393001215141654
Energy: -4.239292031781352
Energy: -4.485686335527096
Energy: -4.643434954738878
Energy: -4.067748586012603
Energy: -4.562684817331283
Energy: -3.297159052728636
Energy: -4.502630922225074
Energy: -3.463772864760704
Energy: -4.711969428336129
Energy: -3.3974694272171884
Energy: -4.471593505913939
Energy: -4.268875044270532
Energy: -4.432269559253217
Energy: -4.628986844305185
Energy: -4.647617775025835
Energy: -3.915789818016223
Energy: -4.583105901179831
Energy: -3.749804049579673
Energy: -3.9740600398454657
Energy: -3.563421025631275
Energy: -3.970733299266929
Energy: -4.1044895830268
Energy: -3.789311175694049
Energy: -4.668381914460787
Energy: -3.7401232556685464
Energy: -3.658755307502238
Energy: -4.642492621358188
Energy: -3.613020110383111
Energy: -4.663901924154199
Energy: -4.069781028388329
Energy: -4.4633611301694405
Energy: -3.420016519121334
Energy: -4.289312638092765
Energy: -3.3364322839276066
Energy: -4.515424121512755
Energy: -2.9795492710320337
Energy: -4.476282669315155
Energy: -3.523731232251178
Energy: -4.271402735026872
Energy: -3.663788606522307
Energy: -4.333178717881522
Energy: -3.7747409866018167
Energy: -4.550900750461244
Energy: -3.4217966090439567
Energy: -4.393198775712193
Energy: -4.1451262078303195
Energy: -4.421129523227189
Energy: -3.373806151724885
Energy: -4.490861642343273
Energy: -4.0626377018897815
Energy: -4.204564646723593
Energy: -3.291558048593908
Energy: -4.176743279145972
Energy: -3.8393452828997328
Energy: -4.432182601987225
Energy: -4.241461788280901
Energy: -4.582274407922259
Energy: -3.3598660280966097
Energy: -4.584523243464988
Energy: -3.5825028380933817
Energy: -4.382446427346528
Energy: -3.03852466813726
Energy: -4.10747297923146
Energy: -3.731702357475757
Energy: -4.287708939679719
Energy: -3.8646725926905727
Energy: -4.273836636201784
Energy: -4.281523462429557
Energy: -4.402566311226402
Energy: -3.6477308919344322
Energy: -3.905352107210995
Energy: -2.616941005794676
Energy: -4.0808028696674175
Energy: -3.9914629876396956
Energy: -4.610354323249153
Energy: -3.809981434579807
Energy: -4.677502891361808
Energy: -4.001038302925082
Energy: -4.5527301178228505
Energy: -4.125611609106498
Energy: -4.439627792164783

minimum gb energy = -4.7650661042653635 eV
minimum distance =  2.27545497784027 Angstroms
sigma value = 53


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

Energy: -3.6579474708867052
Energy: -4.546738982403095
Energy: -4.811544171985157
Energy: -4.565554100974308
Energy: -4.020180020150916
Energy: -4.604490557041709
Energy: -4.114434605933297
Energy: -4.594406993493703
Energy: -3.923636570432604
Energy: -4.412617491747692
Energy: -3.958940957448104
Energy: -4.43014401389579
Energy: -4.524535846088963
Energy: -4.616336541345345
Energy: -4.582346784309747
Energy: -4.62656316052659
Energy: -4.306907140701763
Energy: -3.8030330220322637
Energy: -3.9900284471389633
Energy: -3.7343260833480407
Energy: -4.670251233798996
Energy: -4.559396717504251
Energy: -4.670364582747364
Energy: -4.593362916008154
Energy: -3.875402075044713
Energy: -4.636327636581405
Energy: -3.742748200530342
Energy: -4.561147474659302
Energy: -4.048782257474593
Energy: -4.730017813567965
Energy: -3.8650474284026246
Energy: -4.751642085927563
Energy: -3.9574220825446873
Energy: -4.540589697076932
Energy: -3.9236474458155652
Energy: -4.585855855963801
Energy: -4.116226471347253
Energy: -4.560292849643736
Energy: -4.70479981069526
Energy: -4.6100141780784005
Energy: -4.8308953496304685
Energy: -4.628106701574378
Energy: -4.289933868112785
Energy: -4.700125390935127
Energy: -3.9603474415031834
Energy: -4.5965681016810445
Energy: -3.958738305273637
Energy: -4.631857286877579
Energy: -3.8070345342968337
Energy: -4.52803420259446
Energy: -3.897948860026377
Energy: -4.507792347585574

minimum gb energy = -4.8308953496304685 eV
minimum distance =  2.2630440939972 Angstroms
sigma value = 9


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

Energy: -3.7744569149826765
Energy: -5.7571628890904
Energy: -3.26093655264218
Energy: -5.755334701154412
Energy: -3.86955461652811
Energy: -5.563089127372483
Energy: -3.2647843316407066
Energy: -5.777566765432949
Energy: -3.782313972724462
Energy: -5.147101546363418
Energy: -3.5675280129885865
Energy: -5.121418824505819
Energy: -4.353981160356863
Energy: -5.775829861422498
Energy: -3.2154721818429763
Energy: -5.742252343629499
Energy: -3.040219885272332
Energy: -5.314926745790071
Energy: -3.8396512073745788
Energy: -5.319231958168059
Energy: -4.844016342102504
Energy: -5.713187442435067
Energy: -3.0774612742686913
Energy: -5.758895547820046
Energy: -3.734986479182312
Energy: -5.5972893714105725
Energy: -3.124255656775006
Energy: -5.4889346793345934
Energy: -4.359815723091888
Energy: -5.583220886421557
Energy: -3.8430015515884794
Energy: -5.6304792882464625
Energy: -4.018330739499225
Energy: -5.790590875382888
Energy: -3.3495214948820973
Energy: -5.821694230617552
Energy: -3.6067495527532185
Energy: -5.796043079314353
Energy: -3.04692042915569
Energy: -5.694970429519876
Energy: -3.469982984395737
Energy: -5.563496551618052
Energy: -2.999395518582778
Energy: -5.283012726989028
Energy: -3.289203728174209
Energy: -5.731012884600177
Energy: -3.0753917787926657
Energy: -5.7779929737705205
Energy: -3.3171850826199263
Energy: -5.823061286590163
Energy: -3.192299733420741
Energy: -5.744857998052101
Energy: -3.283963660227211
Energy: -5.444570752828236
Energy: -4.087977218561918
Energy: -5.7676418627310655
Energy: -3.8869064781440907
Energy: -5.823271923082339
Energy: -3.4050449272868057
Energy: -5.767384956908345
Energy: -3.4635311029113707
Energy: -5.173556057751529
Energy: -4.276962562862428
Energy: -4.9162284396849065
Energy: -4.70041732974754
Energy: -5.77849347006419
Energy: -3.5814511877425375
Energy: -5.7403866735713605
Energy: -3.6850451328688547
Energy: -5.374635324991717
Energy: -2.7478511452529326
Energy: -5.180830781555848
Energy: -3.7357846693672987
Energy: -5.78799048947102
Energy: -3.35887612597865
Energy: -5.7733840822505735
Energy: -3.84433413566558
Energy: -5.553094632489355
Energy: -4.196953342776666
Energy: -5.348368951521756
Energy: -4.73303312025521
Energy: -5.834322159997193
Energy: -3.113616762102121
Energy: -5.921740796804585
Energy: -3.379687035988726
Energy: -5.2794518523999985
Energy: -3.4348970297555734
Energy: -5.158683142716225
Energy: -3.147097936060606
Energy: -5.817385669274718
Energy: -4.036216200731622
Energy: -5.937670296455604
Energy: -3.764604989443934
Energy: -5.755636101288337
Energy: -3.8672239623571976
Energy: -5.752987285428539
Energy: -4.14471507501473
Energy: -5.756710814200696
Energy: -4.660434527743971
Energy: -5.736842002605661
Energy: -4.9142380351216275
Energy: -5.938524932249341
Energy: -3.100942471812513
Energy: -5.911100698476344
Energy: -4.026170836539722
Energy: -5.872792323433061
Energy: -3.6454178183628425
Energy: -5.8070365839171805
Energy: -4.419665373722474
Energy: -5.688175052361382
Energy: -3.6931279353647013
Energy: -5.580364123437117
Energy: -3.7462925953864006
Energy: -5.6879175631600685
Energy: -3.390679148458517
Energy: -5.588609969581968
Energy: -3.368097537375841
Energy: -5.965246853632659
Energy: -3.6196630333039925
Energy: -5.764299608818306
Energy: -4.342161977376057
Energy: -4.976757424085969
Energy: -3.291529426355261
Energy: -4.872931815085229
Energy: -3.422407702142289
Energy: -5.776360204272859
Energy: -3.070531167340416
Energy: -5.652441084413952
Energy: -3.8134442628060436
Energy: -5.443852156207081
Energy: -3.4910084144130513
Energy: -5.241116273690601
Energy: -3.480349916945285
Energy: -5.720329602246419
Energy: -3.4624301684425753
Energy: -5.902147563296019
Energy: -5.326741750751555
Energy: -5.335588880801956
Energy: -3.805213403309843
Energy: -5.51825168016769

minimum gb energy = -5.965246853632659 eV
minimum distance =  2.27519555916005 Angstroms
sigma value = 73


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

Energy: -2.9765241598176835
Energy: -3.3623815719723593
Energy: -3.37324983912462
Energy: -3.3716535586351797
Energy: -2.5942341793968464
Energy: -3.2943068704456566
Energy: -3.0188838398898703
Energy: -3.392602896818257
Energy: -2.7634086046825623
Energy: -2.8952674653232724
Energy: -2.6077822658763696
Energy: -2.9023224795546962
Energy: -3.5741538238501898
Energy: -3.473226056764224
Energy: -2.7314512832157467
Energy: -3.4998655301406925
Energy: -2.8576031249346094
Energy: -3.4235279440482387
Energy: -3.234203266099134
Energy: -3.375404632676805
Energy: -3.46081692984067
Energy: -3.3868568914551367
Energy: -3.1267713120652085
Energy: -3.3559828034068753
Energy: -3.5113510290470042
Energy: -3.370619029505098
Energy: -2.5335272958054462
Energy: -3.518434771674247
Energy: -3.101309891882377
Energy: -3.5597791046407377
Energy: -2.7714406982645725
Energy: -3.3545304175793293
Energy: -3.043604305982372
Energy: -3.305683907301941
Energy: -2.7743097564636803
Energy: -3.3686008401807426
Energy: -2.7461328657967017
Energy: -3.461378879619109
Energy: -3.5083968485897623
Energy: -3.423621474602472
Energy: -2.8463691782149945
Energy: -3.4705754405810256
Energy: -3.3756643341549157
Energy: -3.5438790808695955
Energy: -2.941215271846916
Energy: -3.2444368934551076
Energy: -3.7012122463019708
Energy: -3.18417642481979
Energy: -3.1812561170106846
Energy: -3.5296343771044656
Energy: -3.462656759529987
Energy: -3.502083440209345
Energy: -3.0099611347977455
Energy: -3.1712922889555344
Energy: -3.094063137784652
Energy: -3.188339693891733
Energy: -3.1543456020178278
Energy: -3.4423226577453416
Energy: -3.260290367897255
Energy: -3.524489946206138
Energy: -3.010146695818054
Energy: -3.3468413969164748
Energy: -2.816864771451993
Energy: -3.3099447302455385
Energy: -3.3969303270256543
Energy: -3.457000183990198
Energy: -2.5872967623470506
Energy: -3.4108358024521404
Energy: -2.8880446570775815
Energy: -3.4862708572142727
Energy: -3.4266784539728388
Energy: -3.5342482245323756
Energy: -3.2331775140823855
Energy: -3.296934521361098
Energy: -3.361585475718417
Energy: -3.250789798849477
Energy: -3.476999414312924
Energy: -3.4052236763584878
Energy: -2.402463962492922
Energy: -3.499281397679553
Energy: -2.80314324823663
Energy: -3.3026948378134886
Energy: -3.186512068279204
Energy: -3.2986642105455704
Energy: -3.2868301418460595
Energy: -3.4869993169370828
Energy: -3.4251700307385233
Energy: -3.2306088961974475

minimum gb energy = -3.7012122463019708 eV
minimum distance =  2.27740675085209 Angstroms
sigma value = 7


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

Energy: -4.299535485456927
Energy: -5.003384046841765
Energy: -5.023157974866527
Energy: -5.057572621300395
Energy: -4.175870926711237
Energy: -5.169730617695912
Energy: -4.486634004010309
Energy: -5.128685591693532
Energy: -3.2816303116738585
Energy: -4.6054474202871525
Energy: -4.545690248485772
Energy: -4.467513747674793
Energy: -3.419322888319876
Energy: -5.062213772627565
Energy: -3.9250968168559397
Energy: -5.228142042161069
Energy: -3.1284222804417037
Energy: -4.8494194454051796
Energy: -4.333634879443775
Energy: -4.834723354517776
Energy: -4.697459017235415
Energy: -5.059819029227554
Energy: -3.9010180012800038
Energy: -4.99679822461912
Energy: -4.4586189250843296
Energy: -5.156761614086246
Energy: -4.5799409255962376
Energy: -5.087219237643263
Energy: -4.006196147211117
Energy: -5.151685458630399
Energy: -4.436491310942235
Energy: -5.11793099945588
Energy: -3.4615996857715454
Energy: -5.026522009208891
Energy: -3.5070318016746977
Energy: -4.954547837210908
Energy: -4.687878084874272
Energy: -5.247975867361003
Energy: -5.098752391660654
Energy: -5.151562519506982
Energy: -4.135867183255325
Energy: -4.929793865276963
Energy: -4.34571552638882
Energy: -5.000031479004461
Energy: -4.4123117847208055
Energy: -4.751096933836131
Energy: -4.305089463733511
Energy: -4.513105006781209
Energy: -3.570230145720129
Energy: -5.161067008108807
Energy: -4.597534478204738
Energy: -5.210100134166432
Energy: -3.1155622911033247
Energy: -4.769168851929082
Energy: -3.66931610078443
Energy: -4.856529390800649
Energy: -2.970215141300577
Energy: -5.037117462177204
Energy: -3.347111461930752
Energy: -4.925606001000142
Energy: -3.802520660244986
Energy: -4.788644847332404
Energy: -4.421100496671104
Energy: -4.682635604910392
Energy: -4.961482351104344
Energy: -5.2668121194580095
Energy: -3.6264602356801787
Energy: -5.190060865935404
Energy: -4.125160845006829
Energy: -4.793407804030087
Energy: -3.568942840677029
Energy: -4.789220175505789
Energy: -4.9732672482328235
Energy: -5.161931043905206
Energy: -3.5200620261796867
Energy: -4.997118518232185
Energy: -4.521077572897381
Energy: -4.78351534096349
Energy: -3.2276461390148596
Energy: -5.006976564105361
Energy: -3.2517561399977044
Energy: -4.751928744328852
Energy: -4.064946046495932
Energy: -4.7140637081159555
Energy: -4.291970649319122
Energy: -5.27347581162852
Energy: -4.052798661690089
Energy: -5.189494305891778
Energy: -4.719542725143988
Energy: -5.232902361779263
Energy: -4.055973689212539
Energy: -5.075438886254437
Energy: -3.969538545138435
Energy: -4.99911450858566
Energy: -3.543932923825215
Energy: -4.985126685841332
Energy: -4.1800066650273315
Energy: -4.491369780155777
Energy: -4.5876996457655785
Energy: -4.567037177343005
Energy: -4.198788040999812
Energy: -5.0690513959411945
Energy: -4.648916485514288
Energy: -4.970640989984735
Energy: -3.8754753531059487
Energy: -5.060406467175257
Energy: -4.4798954135724385
Energy: -4.890605037077536
Energy: -4.03602915534686
Energy: -5.317360719473885
Energy: -3.1459366149984405
Energy: -5.137112568682128
Energy: -4.862620475166632
Energy: -4.681119442202174
Energy: -4.197046201530454
Energy: -4.645496667350916
Energy: -4.440245072896306
Energy: -4.763167065713368
Energy: -3.6817409501995826
Energy: -4.990462238210346
Energy: -3.6500708113456968
Energy: -4.47898022156305
Energy: -4.126345031704702
Energy: -4.561510679986985

minimum gb energy = -5.317360719473885 eV
minimum distance =  2.28686996885243 Angstroms
sigma value = 29


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

Energy: -3.072904639295372
Energy: -3.8862731784744233
Energy: -3.7504839217777364
Energy: -3.8822759787574643
Energy: -3.9599879017233057
Energy: -3.611147923939434
Energy: -3.5760895778411723
Energy: -3.5975917019751584
Energy: -3.751505792030963
Energy: -3.5952260434438
Energy: -3.792375143857981
Energy: -3.5667587833525585
Energy: -3.7576076385439507
Energy: -4.121744408535484
Energy: -4.021663381886344
Energy: -4.130138700167741
Energy: -3.3146876375614722
Energy: -3.5433766090746626
Energy: -3.789404329864857
Energy: -3.5083295234566734
Energy: -3.675570797055605
Energy: -3.6235599600713106
Energy: -3.909080375429823
Energy: -3.613556508017042
Energy: -3.8117317910625257
Energy: -3.905684755413582
Energy: -3.1910818284026043
Energy: -3.954445016886012
Energy: -4.008118108152764
Energy: -3.750594433165168
Energy: -3.9619334180563115
Energy: -3.6956441286258674
Energy: -3.2537439961488874
Energy: -3.6983212725827053
Energy: -3.887861753387536
Energy: -3.5882878697554363

minimum gb energy = -4.130138700167741 eV
minimum distance =  2.3201601041787 Angstroms
sigma value = 5


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

Energy: -4.0393417107026215
Energy: -4.601592685102323
Energy: -4.622050711474002
Energy: -4.547127389280379
Energy: -5.536816778165748
Energy: -4.740041363935767
Energy: -4.1773314617170865
Energy: -4.7933497639962726
Energy: -5.4778806962994135
Energy: -5.4994191643857055
Energy: -4.569776006092834
Energy: -5.323071073073977
Energy: -5.766420570405148
Energy: -5.456327232040235
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Energy: -5.178743567711755
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Energy: -4.131027968434773
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Energy: -3.515452850731858
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Energy: -2.7904803655902044
Energy: -5.027418526432808
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Energy: -4.920618362999934
Energy: -4.732506970295252
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Energy: -4.288983499339496
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Energy: -5.171560430586103
Energy: -4.746105579987125
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Energy: -5.516900417390686
Energy: -4.641552198752481
Energy: -5.101794918759269
Energy: -5.642884970147947
Energy: -5.091617355363674
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Energy: -4.825290021396313
Energy: -4.451690647775013
Energy: -4.765289437627886
Energy: -5.013181361144402
Energy: -4.765720745106878
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Energy: -4.697031392003043
Energy: -4.302359072364685
Energy: -4.896699835807791
Energy: -4.1459813631444575
Energy: -4.943717072391212
Energy: -4.559101316561227
Energy: -5.339630788500529
Energy: -4.381910663707234
Energy: -5.29000114485363
Energy: -4.24045535080868
Energy: -5.0902352855378705
Energy: -3.973250432504618
Energy: -5.2626709850364355
Energy: -5.192565804831335
Energy: -5.482429561982258
Energy: -5.4835750289542
Energy: -5.457371796554654
Energy: -5.028031472777991
Energy: -5.289013634199245
Energy: -4.386101553461223
Energy: -5.344617693831139
Energy: -3.9611157122349314
Energy: -5.39493144368116
Energy: -4.919580156046386
Energy: -5.371235284365838
Energy: -5.321908068465681
Energy: -5.0812375166482475
Energy: -5.013406550261638
Energy: -4.994292489807819
Energy: -5.269848344582803
Energy: -5.297410762555546
Energy: -3.9017955500412493
Energy: -5.403896608618085
Energy: -5.33169405423841
Energy: -5.06273335934593
Energy: -4.741419634961475
Energy: -5.17837374792829
Energy: -5.404335945649539
Energy: -4.95746648047297
Energy: -3.80640985520288
Energy: -4.830105656904866
Energy: -4.513976609415972
Energy: -4.728188570959306
Energy: -3.7236438680445496
Energy: -4.773555388596857

minimum gb energy = -5.9772192375612185 eV
minimum distance =  2.214180845288 Angstroms
sigma value = 1


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

Energy: -4.260109702603191
Energy: -3.882163152861994
Energy: -3.5314515623787446
Energy: -3.9503155998097434
Energy: -3.5327459773316496
Energy: -4.170715666799443
Energy: -3.747849958693372
Energy: -4.096307817628222
Energy: -3.7218103710074066
Energy: -4.109358559698811
Energy: -3.761280172966365
Energy: -4.057395511588884
Energy: -3.9110287775778874
Energy: -4.260629317231475
Energy: -4.106968580272521
Energy: -4.174113735032377
Energy: -3.8940008798429018
Energy: -4.110414869641714
Energy: -3.9586991986133584
Energy: -4.249668578164855
Energy: -3.9450206876399294
Energy: -4.081433546617778
Energy: -3.856690869178915
Energy: -4.107520277618967
Energy: -3.9464947614327346
Energy: -4.1749140790126384
Energy: -3.742002313518161
Energy: -4.097514183405163
Energy: -3.672569192282821
Energy: -3.994388136588805
Energy: -3.759521580956222
Energy: -4.072726052939828
Energy: -3.631954051686543
Energy: -3.878501140813883
Energy: -3.4187616103647382
Energy: -3.903431483983951
Energy: -3.487646627618659
Energy: -3.8389190155326323
Energy: -3.732823709472137
Energy: -3.9385510006421978
Energy: -3.5644284023701496
Energy: -4.087912278002767
Energy: -4.058249336850603
Energy: -4.089189162613217
Energy: -3.388706972063259
Energy: -4.118180744662465
Energy: -3.472525876058628
Energy: -4.098789529710747
Energy: -3.7787611221238433
Energy: -4.252477344069309
Energy: -3.6792009091645377
Energy: -4.252099706782737
Energy: -3.416152978644839
Energy: -4.171236172179266
Energy: -3.4955927903478834
Energy: -4.148316080778071
Energy: -4.011314134882516
Energy: -4.057937237118519
Energy: -3.771222837177018
Energy: -4.031576539894056
Energy: -4.014942587348829
Energy: -4.219019781775975
Energy: -3.927555921767042
Energy: -4.211945197902552
Energy: -3.481315656003346
Energy: -4.1096203334433
Energy: -4.030198572044417
Energy: -4.100213604425478
Energy: -3.62110111812279
Energy: -4.069808852576411
Energy: -3.738780092391385
Energy: -4.03728018847845
Energy: -3.6771034026293545
Energy: -4.05021948325502
Energy: -3.903041508854899
Energy: -3.9804230708353847
Energy: -3.8948546184409607
Energy: -4.091192626984801
Energy: -3.9130923099524524
Energy: -4.057992338740186
Energy: -3.9749735479791646
Energy: -3.722362335935958
Energy: -3.7440641019133416
Energy: -3.765382439248289
Energy: -3.6590641920561167
Energy: -3.983025026158155
Energy: -3.697800477915012
Energy: -3.9106893036474504
Energy: -3.8397895487725693
Energy: -4.082497540439813
Energy: -3.6771789407091346
Energy: -4.052909386347827
Energy: -3.6909059716233372
Energy: -4.1921078137075405
Energy: -3.3985134411729545
Energy: -4.102622021964659

minimum gb energy = -4.260629317231475 eV
minimum distance =  2.27398390438678 Angstroms
sigma value = 17


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

Energy: -5.584449527042967
Energy: -5.2149977207872915
Energy: -5.071945882671565
Energy: -5.316364787732393
Energy: -4.973045208424552
Energy: -5.804361125107907
Energy: -4.226832091323705
Energy: -5.890910287139306
Energy: -5.809112471024173
Energy: -6.056293704493106
Energy: -3.254047684483527
Energy: -6.089062487809363
Energy: -5.821221549529593
Energy: -6.411745355925125
Energy: -4.217061192141943
Energy: -6.230356992725915
Energy: -5.833686450090702
Energy: -6.066574192715089
Energy: -4.372906911401295
Energy: -6.095184267856223
Energy: -6.080215570411796
Energy: -6.861652392065747
Energy: -5.9613523608335
Energy: -6.907127188516984
Energy: -5.584364833128531
Energy: -6.76014035149209
Energy: -4.688855708271831
Energy: -6.798450571080497
Energy: -5.4910244543600575
Energy: -6.585928438325395
Energy: -5.177973210338144
Energy: -6.560206108352933
Energy: -5.537474657663413
Energy: -6.130599616830891
Energy: -5.806105747423207
Energy: -6.240058558631481
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Energy: -6.154216654545933
Energy: -5.039001993449719
Energy: -6.2420888931410685
Energy: -5.387669553022447
Energy: -6.151286080091837
Energy: -5.334519864874678
Energy: -6.190584672305909
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Energy: -5.808965037883956
Energy: -2.85382280257739
Energy: -5.841921336044475
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Energy: -3.715658922805999
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Energy: -5.407558420004458
Energy: -5.780745249844552
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Energy: -5.699110630185134
Energy: -5.243680021659515
Energy: -6.034169433737413
Energy: -4.988640521420818
Energy: -5.9025531502184485
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Energy: -5.8093299370373765
Energy: -5.560426604871852
Energy: -6.612306569069509
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Energy: -6.717057654504658
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Energy: -6.8190632693097735
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Energy: -6.5575834195623095
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Energy: -6.631062854099784
Energy: -5.500944838995908
Energy: -6.656163474231214
Energy: -5.465231508384254
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Energy: -3.301075036175858
Energy: -6.605747855881891
Energy: -5.760578874668207
Energy: -6.513396506240978
Energy: -5.542907338151137
Energy: -6.43107301247827
Energy: -5.1328133151358255
Energy: -5.736909066346531
Energy: -5.483792435321579
Energy: -5.813913679456597
Energy: -4.867549986296836
Energy: -5.7164180066327575
Energy: -4.677605924662529
Energy: -5.74450937311706
Energy: -5.323515699712489
Energy: -5.47994820175119
Energy: -3.08306947389082
Energy: -5.670617263295084
Energy: -3.816777489614648
Energy: -5.545603132054035
Energy: -4.11392231084561
Energy: -5.892216352561784
Energy: -3.9952672820520556
Energy: -5.783705751890308
Energy: -4.019086853568328
Energy: -5.9273739465459965
Energy: -4.925789168383403
Energy: -5.474839713430101
Energy: -5.060226528041446
Energy: -5.371052996114741
Energy: -5.572914393556056
Energy: -6.481982466774512
Energy: -5.783782441244446
Energy: -6.441714876763907
Energy: -4.999344237852476
Energy: -6.351761955656838
Energy: -5.701476987287598
Energy: -6.541843690742589
Energy: -5.525851958505949
Energy: -6.500449091149372
Energy: -4.038026258450442
Energy: -6.288423988073612
Energy: -5.211086298638608
Energy: -6.8783281160359735
Energy: -5.404693851439719
Energy: -6.869960769983013
Energy: -6.07364114410166
Energy: -6.98739393362016
Energy: -5.280164779686177
Energy: -6.848487478078511
Energy: -4.522356279151918
Energy: -6.835792166864606
Energy: -4.0737733868733255
Energy: -6.74047941185585
Energy: -5.494001226257877
Energy: -5.779333615315115
Energy: -3.8129817411451623
Energy: -5.649374033650053
Energy: -5.467440635630884
Energy: -5.845342071335451
Energy: -4.141921484849461
Energy: -5.869171350390436
Energy: -5.44710624847828
Energy: -5.783687688120711
Energy: -3.3584655645757726
Energy: -5.8079142465707125
Energy: -5.175208599285557
Energy: -5.388610273158033
Energy: -4.660153100150232
Energy: -5.348379031602901

minimum gb energy = -6.98739393362016 eV
minimum distance =  2.24239580399171 Angstroms
sigma value = 89


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

Energy: -3.039600249063608
Energy: -3.2384004609727337
Energy: -3.3698979840470233
Energy: -3.2570146178524886
Energy: -3.540962547963497
Energy: -3.3546336673560897
Energy: -3.5539178034523102
Energy: -3.316970294924034
Energy: -3.7066022175656324
Energy: -3.685218611157019
Energy: -3.246676477359666
Energy: -3.6749963890033492
Energy: -3.78059389878407
Energy: -3.713303599854782
Energy: -3.5992058674278002
Energy: -3.787195098062478
Energy: -3.8306894000354914
Energy: -3.6881608569261033
Energy: -3.6516290679664043
Energy: -3.6368392203214355
Energy: -3.6140234125371684
Energy: -3.4793605460665242
Energy: -3.773044585129407
Energy: -3.5520029631667676
Energy: -3.6712329100584493
Energy: -3.514957647174398
Energy: -3.567008221372978
Energy: -3.5414989748879426
Energy: -3.270901093040011
Energy: -3.6153858255243994
Energy: -3.7554928547684145
Energy: -3.572328800839102
Energy: -3.655042347139786
Energy: -3.7093605733368764
Energy: -3.822440993908758
Energy: -3.7087338287258556
Energy: -3.447716718179251
Energy: -3.765571500770351
Energy: -3.7671107621412983
Energy: -3.7210931403653165
Energy: -3.2141274435460914
Energy: -3.8211441969971003
Energy: -3.755418659870014
Energy: -3.74018988943354
Energy: -3.3253591324920113
Energy: -3.4611801533156235
Energy: -3.0611087806039743
Energy: -3.5581070609315173
Energy: -3.3899859884425805
Energy: -3.417295777054689
Energy: -3.0629473477240348
Energy: -3.440291261205256
Energy: -3.346409440783414
Energy: -3.3847091311249686
Energy: -3.522412870994021
Energy: -3.3831128580872822
Energy: -3.099502401393833
Energy: -3.3866497851963775
Energy: -3.5527210709445143
Energy: -3.4832884590499074

minimum gb energy = -3.8306894000354914 eV
minimum distance =  2.25381681453898 Angstroms
sigma value = 13


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

Energy: -4.96696879679285
Energy: -5.194279416082086
Energy: -4.545226588938013
Energy: -5.557797774310214
Energy: -5.499414634357377
Energy: -5.216092715698799
Energy: -4.825115992156731
Energy: -5.3539794006389725
Energy: -5.56060973242265
Energy: -5.899954890650874
Energy: -5.545815167694497
Energy: -5.849941067240208
Energy: -5.535970549436065
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Energy: -5.288850910803821
Energy: -5.61510879286488
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Energy: -5.690724647243021
Energy: -5.513466326882244
Energy: -5.706437217481749
Energy: -5.44586602218516
Energy: -5.689515543680551
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Energy: -5.87980533730199
Energy: -5.334281415239081
Energy: -5.474222423204169
Energy: -5.6897338018615455
Energy: -5.5017468562417395
Energy: -4.695446473562699
Energy: -5.3941063218556495
Energy: -5.494582608435578
Energy: -5.36639478712018
Energy: -5.5965886669415905
Energy: -5.66262559481404
Energy: -5.638731660111005
Energy: -5.763794878983894
Energy: -5.536798745035514
Energy: -5.796112616811338
Energy: -5.708329478085717
Energy: -5.843567913450979
Energy: -5.443680676384452
Energy: -5.605299140982786
Energy: -4.428101007351274
Energy: -5.508051731507321
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Energy: -5.8400025383541605
Energy: -4.623648410873162
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Energy: -5.6970537641047745
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Energy: -4.491467801652121
Energy: -6.01956862629854
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Energy: -5.300030883662253
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Energy: -4.676203900455704
Energy: -5.247949450315323
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Energy: -5.427081881301734
Energy: -4.7333383820637405
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Energy: -5.175017514216287
Energy: -5.87033024910565
Energy: -4.821957285170302
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Energy: -5.31427696603714
Energy: -5.674991554783856
Energy: -5.3355430986943695
Energy: -5.612395421372131
Energy: -5.314220958596253
Energy: -5.647846276996839
Energy: -5.667254630403911
Energy: -5.613859281511577
Energy: -5.588412289522191
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Energy: -5.628035457689927
Energy: -5.758851335647507
Energy: -5.235006279637873
Energy: -5.828474859165179
Energy: -5.241064424072036
Energy: -5.866308969003481
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Energy: -5.768713431962881
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Energy: -5.9386159584614
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Energy: -5.524339301258238
Energy: -5.208634904269123
Energy: -5.379804892516751
Energy: -5.555372356247707
Energy: -5.8715627041883405
Energy: -5.015369893814647
Energy: -5.7601912175012515
Energy: -5.614665504184931
Energy: -5.8450668664841405
Energy: -5.754614867920866
Energy: -5.841697918710447
Energy: -5.502553881858559
Energy: -5.743617959147165
Energy: -5.604214038137798
Energy: -5.886418476857242
Energy: -5.432083826326496
Energy: -5.785181990859869
Energy: -5.407791221239733
Energy: -5.953283464994235
Energy: -5.133111367327797
Energy: -6.105922195540866
Energy: -5.364671217894163
Energy: -6.1347761366301
Energy: -5.234841402108796
Energy: -5.790441695595943
Energy: -5.765436507460132
Energy: -5.656021912177606
Energy: -5.338400997039397
Energy: -5.412915915580059
Energy: -5.458297106564558
Energy: -5.436883292024721
Energy: -4.614968040974479
Energy: -5.161519990602252
Energy: -3.946887981447116
Energy: -5.261170484313165
Energy: -5.2816101509231155
Energy: -5.001848226948872
Energy: -4.678203526042851
Energy: -4.9356863869456395
Energy: -3.9639117086996727
Energy: -6.200499377061184
Energy: -5.142138122456805
Energy: -6.008373587940645

minimum gb energy = -6.200499377061184 eV
minimum distance =  2.27617955120679 Angstroms
sigma value = 37


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

Energy: -2.944785591304211
Energy: -2.6795655450720144
Energy: -2.3981376233410785
Energy: -2.704938867336662
Energy: -2.9119246216813
Energy: -3.13393832128283
Energy: -2.4368963754857855
Energy: -3.1502083352122288
Energy: -2.887929495508161
Energy: -2.974363230083548
Energy: -2.895481652022142
Energy: -2.9277704809765575
Energy: -2.9205730054992705
Energy: -2.803905119544515
Energy: -2.5202454851994966
Energy: -2.8460691426106965
Energy: -2.966974471186509
Energy: -2.8870050594009777
Energy: -3.063884405328169
Energy: -2.9335317240791836
Energy: -3.0508821773944312
Energy: -3.4830774876648594
Energy: -3.177563232763394
Energy: -3.367640633264746
Energy: -3.110482330214145
Energy: -3.082389738187963
Energy: -2.878473475858544
Energy: -3.0604084276952297
Energy: -2.9025744453862856
Energy: -2.9714693835898505
Energy: -3.100215613132443
Energy: -3.0115181961756905
Energy: -3.1269094203629377
Energy: -3.3138370138692563
Energy: -3.052634998754775
Energy: -3.3131087189996844
Energy: -3.1106289416876534
Energy: -3.1486415631997624
Energy: -3.2073866366255945
Energy: -3.1525926588274498
Energy: -3.1428705625154456
Energy: -3.052746037595539
Energy: -3.2885083299639994
Energy: -3.052041753201435
Energy: -3.0253414391632742
Energy: -3.3860566468500912
Energy: -2.6563517066484668
Energy: -3.3577931592673202
Energy: -3.2096766920525974
Energy: -3.3491923358445175
Energy: -2.778969264948238
Energy: -3.4176746854217956
Energy: -2.801146845917664
Energy: -3.1108594615515353
Energy: -2.5864433483152767
Energy: -3.138820573143889
Energy: -2.8859501970778485
Energy: -2.910798332179181
Energy: -2.8054306497435606
Energy: -2.8399018200715966
Energy: -2.426090183823687
Energy: -2.7961546777048523
Energy: -2.6402169317675908
Energy: -2.846061556478452
Energy: -2.987315879814192
Energy: -2.718593459952834
Energy: -2.536639407418718
Energy: -2.7046436232304796
Energy: -2.4023106364831563
Energy: -2.5320540672911687
Energy: -2.722093864475173
Energy: -2.676315028556369
Energy: -2.8415675955588133
Energy: -2.7511038177060105
Energy: -2.9865999280751296
Energy: -2.643461834878258
Energy: -2.9087412705907467
Energy: -2.6735535512470703
Energy: -2.2860221691585565
Energy: -2.6696890680293115

minimum gb energy = -3.4830774876648594 eV
minimum distance =  2.2552970733963 Angstroms
sigma value = 25


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

Energy: -3.836089764998325
Energy: -3.4790816178336206
Energy: -3.0451254104100123
Energy: -3.494462586714565
Energy: -2.985602823032387
Energy: -3.9407372142137476
Energy: -2.921926471346881
Energy: -3.9906677640094403
Energy: -2.5923009744321837
Energy: -3.5691898122289287
Energy: -3.365799300744829
Energy: -3.635147956433588
Energy: -3.0026524485836306
Energy: -4.0191592974128945
Energy: -4.017097862521782
Energy: -3.8433225574568617
Energy: -2.99012323876399
Energy: -3.8885502247432058
Energy: -3.0931939123147347
Energy: -3.921495909243191
Energy: -3.3012989286043335
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Energy: -3.326600876096071
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Energy: -3.4183575320117012
Energy: -3.561542292687436
Energy: -3.395872403902282
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Energy: -3.6345149832674277
Energy: -3.623450304001879
Energy: -3.318489033440074
Energy: -3.5768385685140447
Energy: -3.4235684426281408
Energy: -3.8346566033636744
Energy: -3.7220312978653576
Energy: -3.915628021643852
Energy: -3.4406255998260327
Energy: -3.9520481044723694
Energy: -3.799783575764968
Energy: -3.955947545940736
Energy: -3.5760507140136317
Energy: -3.868614588958703
Energy: -3.5562003476094453
Energy: -3.893781656997654
Energy: -3.716214192756917
Energy: -3.4238436818219458
Energy: -3.7801446738257094
Energy: -3.5162275646061256
Energy: -3.766196833764394
Energy: -4.073080648957508
Energy: -3.6277561026997245
Energy: -3.9844690363625306
Energy: -3.709847309645884
Energy: -3.9132302648531465
Energy: -3.6260429267940184
Energy: -3.955190633259234
Energy: -3.48274067740133
Energy: -3.765860836856599
Energy: -3.027622522630021
Energy: -3.829541099384533
Energy: -3.28783217720022
Energy: -3.8024429311033234
Energy: -4.00286861457737
Energy: -3.7843847868066494
Energy: -3.3926525277174115
Energy: -3.856520245471265
Energy: -3.156529488050086
Energy: -3.7714396504093335
Energy: -3.283887637602645
Energy: -3.8811349692573556
Energy: -2.9372279079683685
Energy: -3.8798303425462413
Energy: -3.7610406720193135
Energy: -3.7705740282856977
Energy: -3.4110238748268786
Energy: -3.755166257486515
Energy: -3.203222357150108
Energy: -3.8974184063042365
Energy: -2.942483203627085
Energy: -3.8402510354850685
Energy: -3.3813642618637147
Energy: -3.7068248591098096
Energy: -3.2132769188908874
Energy: -3.5966034537403337
Energy: -2.9780351214232006
Energy: -3.820846378329159
Energy: -3.9445263354157367
Energy: -3.834763952742942
Energy: -3.235518676364291
Energy: -3.4685554491888824
Energy: -3.1650861572595117
Energy: -3.6085153237877305
Energy: -3.9118989401468824
Energy: -3.939824669143717
Energy: -3.0430734521436307
Energy: -3.7738936184276684

minimum gb energy = -4.073080648957508 eV
minimum distance =  2.24951579774948 Angstroms
sigma value = 41


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

Energy: -3.3317566099464404
Energy: -4.225924676385621
Energy: -2.7751861969683054
Energy: -4.274963936280848
Energy: -3.259314081332395
Energy: -4.317903349405005
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Energy: -3.093752081610323
Energy: -4.2836888927390175
Energy: -3.6194339727308242
Energy: -4.179152030006315
Energy: -2.9916082356073703
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Energy: -4.632430339129639
Energy: -4.512235729707366
Energy: -3.0675783622011026
Energy: -4.016075121628351
Energy: -2.9537453512197365
Energy: -4.266819448109919
Energy: -3.3118894146686815
Energy: -4.7614525320994145
Energy: -2.8997479282688534
Energy: -4.231259198687208
Energy: -3.86324271397474
Energy: -4.603229288242463
Energy: -3.0465828207456207
Energy: -4.575315793886974
Energy: -3.576374123711058
Energy: -4.573651790412489
Energy: -3.1963301521771212
Energy: -4.5266900066981295
Energy: -3.2634922110708424
Energy: -4.784086409362476
Energy: -3.100896777622825
Energy: -4.752741427065432
Energy: -3.1085142374519004
Energy: -5.000598454212228
Energy: -4.129240479507279
Energy: -4.7468529798883425
Energy: -3.753705095586636
Energy: -4.62121492047664
Energy: -3.1278585969436037
Energy: -4.602743411367126
Energy: -3.3752127763883264
Energy: -4.709747470910333
Energy: -4.242656265424745
Energy: -5.016093864697061
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Energy: -4.591016566383054
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Energy: -4.688060255418096
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Energy: -4.5976500582556925
Energy: -4.577648207496342
Energy: -4.464039754670632
Energy: -3.8620009897283394
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Energy: -3.148739562645081
Energy: -4.90625323137887
Energy: -3.4228965170139283
Energy: -4.948981722635419
Energy: -3.318515296317657
Energy: -4.6796098520396825
Energy: -4.058734008883403
Energy: -4.61905495419107
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Energy: -4.677425983709028
Energy: -3.7498475305058365
Energy: -4.747461125465038
Energy: -3.54118147392471
Energy: -4.880273085820399
Energy: -3.3958185141456294
Energy: -4.727642761694722
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Energy: -3.056400457975719
Energy: -4.6210171297736204
Energy: -2.8719572031535274
Energy: -4.496030129185537
Energy: -3.0133295034745
Energy: -4.746417231404788
Energy: -2.8515292831177645
Energy: -4.570186500576941
Energy: -2.9974055515097655
Energy: -4.793864965736409
Energy: -3.45223313938562
Energy: -4.6432985966499105
Energy: -3.809313772424269
Energy: -4.2597484264610825
Energy: -3.4604685317284023
Energy: -4.277604274393303
Energy: -3.844651927025746
Energy: -4.156478251021271
Energy: -2.952225046703733
Energy: -4.278042270209555
Energy: -3.994112493934074
Energy: -4.100248294652147
Energy: -3.1556332297547782
Energy: -4.090067654877904
Energy: -3.5124725384695603
Energy: -3.9471811951006375
Energy: -3.1961791029526987
Energy: -4.026397716884056
Energy: -3.3577815552253956
Energy: -4.581387320197727
Energy: -2.6869258210643108
Energy: -4.708773037843914
Energy: -3.0031531903467887
Energy: -4.206956260235628
Energy: -2.9977631668676903
Energy: -4.240105048044769
Energy: -3.1908903815927436
Energy: -3.943636666482026
Energy: -3.3617020019961057
Energy: -4.035249025368251
Energy: -2.971614513761623
Energy: -4.558830324781669
Energy: -3.0752021743286333
Energy: -4.432613791694532

minimum gb energy = -5.016093864697061 eV
minimum distance =  2.23661333099121 Angstroms
sigma value = 15


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

Energy: -4.169105621352838
Energy: -4.360248992366051
Energy: -3.3596003151912184
Energy: -4.334771659748993
Energy: -3.2381938779834485
Energy: -5.1439878293900385
Energy: -3.412644581374387
Energy: -5.08642287996859
Energy: -3.356963424760136
Energy: -4.881622987109608
Energy: -3.2138198346100433
Energy: -4.825663534560982
Energy: -3.380023622823754
Energy: -5.165768889261217
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Energy: -5.025289386248306
Energy: -3.5181001629117965
Energy: -4.845450879823885
Energy: -3.299925740308903
Energy: -4.7601628034432535
Energy: -3.5724932276886503
Energy: -4.8519716395637555
Energy: -3.0745940499126965
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Energy: -3.581009213382114
Energy: -5.091803813052248
Energy: -3.283759382847844
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Energy: -3.491780604751137
Energy: -4.7845197726500315
Energy: -3.404431953779266
Energy: -4.967415629963854
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Energy: -5.239095180023109
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Energy: -4.998526035895589
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Energy: -5.379327643293001
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Energy: -4.8623646945448025
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Energy: -4.899124595800715
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Energy: -4.692946062304187
Energy: -3.224795636418606
Energy: -4.719376709079621
Energy: -3.215811573453913
Energy: -4.679742051404286
Energy: -3.3107264543031674
Energy: -4.687645818657485
Energy: -3.6462544879821133
Energy: -4.9463908517431046
Energy: -3.2007620671648604
Energy: -4.904066304451559
Energy: -3.2436813292280298
Energy: -4.723443824047621
Energy: -3.125084704616568
Energy: -4.8628351493602935
Energy: -3.1884544389620957
Energy: -4.955796416502289
Energy: -3.123112427765909
Energy: -5.021676097596954

minimum gb energy = -5.843890354042112 eV
minimum distance =  2.19898843565959 Angstroms
sigma value = 85


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

Energy: -2.597434451523125
Energy: -2.4185609634417484
Energy: -2.0279711693020426
Energy: -2.4177267735353944
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Energy: -2.034901127026996
Energy: -2.646159262448761
Energy: -2.0038703834254
Energy: -2.5808974210309277
Energy: -2.22412732118469
Energy: -2.520616405841424
Energy: -1.9554877979455199
Energy: -2.5326936027915083
Energy: -1.9981570185624704
Energy: -2.6875878869473335
Energy: -2.40547851977329
Energy: -2.667344235815191
Energy: -2.107906353149495
Energy: -2.4052488618870185
Energy: -1.7683806724515807
Energy: -2.559179184014522
Energy: -1.9285508173553174
Energy: -2.4997839345513913
Energy: -2.02479454792106
Energy: -2.545319901873013
Energy: -2.296411249009617
Energy: -2.3552948025446456
Energy: -1.9768871286572849
Energy: -2.4642331837994864
Energy: -2.2536598005495767
Energy: -2.2214992971294594
Energy: -1.9923840542122448
Energy: -2.1811612597499046
Energy: -2.4638901162459863
Energy: -2.4702637526798314
Energy: -1.9660949223027866
Energy: -2.3720244192190982
Energy: -1.8688034041230699
Energy: -2.373090500818825
Energy: -2.111931448832287
Energy: -2.2718179587450136
Energy: -2.047932484455398
Energy: -2.4376231550305856
Energy: -2.403953715717252
Energy: -2.3621915671158376
Energy: -2.158113198275711
Energy: -2.5553358992311552
Energy: -2.291974050128126
Energy: -2.59122877218603
Energy: -2.430639914640095
Energy: -2.327280554915106
Energy: -1.920226922305466
Energy: -2.3112977865093685

minimum gb energy = -2.998361128534777 eV
minimum distance =  2.23401463887199 Angstroms
sigma value = 113


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

Energy: 0.01389246024971626
Energy: -4.693257248117055
Energy: -4.073923806530675
Energy: -4.693257248086734
Energy: -4.492045540925018
Energy: -4.429798839915215
Energy: -4.66495750661032
Energy: -4.451562078873736
Energy: -3.720526056378767
Energy: -4.442003945939259
Energy: -4.900881548081001
Energy: -4.461379178530015
Energy: -4.453220310881687
Energy: -4.4342995355397115
Energy: -4.8914995142528275
Energy: -4.4196771925272405
Energy: -4.4642120273196735
Energy: -4.384151958052428
Energy: -4.480201307543779
Energy: -4.397983684950846
Energy: -1.4903774160533774
Energy: -4.48553020476982
Energy: -4.304741667876918
Energy: -4.501507093943101

minimum gb energy = -4.900881548081001 eV
minimum distance =  2.34519167162829 Angstroms
sigma value = 1