Model name: model_name=EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_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=2.8599988371133813
cohesive_energy=4.2806306056621946
mass=55.845
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=90.0
Max. denominator: max_denominator=8
Atom deletion cutoff distance (as fraction of lattice parameter): cutoff_distance=0.5
Min. number unit cell repetitions along x direction: x_repeat=1
Min. number unit cell repetitions along z direction: z_repeat=1
Min. cell height (Angstroms): min_cell_height=10.0
Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25


Isolated atom energy: 0.0 eV

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

Energy: 0.013215589298741469
Energy: 0.013560597979840765
Energy: -1.6086254601012098
Energy: 0.013560597979840765
Energy: 0.013560597979840765
Energy: 0.01347557677444183
Energy: 0.4301800461521324
Energy: 0.01347557677444183
Energy: -1.6080333166523726
Energy: 0.4301800461521324
Energy: 0.42997969693241944
Energy: 0.4301800461521324
Energy: 0.013560597979840765
Energy: 0.01347557677444183
Energy: 0.4301800461521324
Energy: 0.01347557677444183

minimum gb energy = -1.6086254601012098 eV
minimum distance =  2.47326511610167 Angstroms
sigma value = 1


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

Energy: -4.304169513632254
Energy: -4.59478495178425
Energy: -4.378385399861233
Energy: -4.5712925365672925
Energy: -4.14209698261338
Energy: -4.06755319627405
Energy: -4.1359935438906605
Energy: -3.9518988336251484
Energy: -3.5798567451678354
Energy: -3.5435189707096035
Energy: -3.61218313561417
Energy: -4.502007862183664
Energy: -4.299192262707156
Energy: -4.532984357635044
Energy: -4.049905301770493
Energy: -4.532713781304539
Energy: -3.2637796682851947
Energy: -3.685117053290357
Energy: -3.3245035029993604
Energy: -3.744237477020922
Energy: -3.977377308953282
Energy: -4.115496474473028
Energy: -4.333201656244036
Energy: -4.112630680117713
Energy: -3.1099800245516276
Energy: -3.5499297096956193
Energy: -4.0812913407118865
Energy: -3.5497722286353453
Energy: -3.545153389972585
Energy: -3.5556202435893636
Energy: -4.535020432499931
Energy: -3.6397377396102417
Energy: -3.796164794315236
Energy: -4.100670866827275
Energy: -3.7111611069044126
Energy: -4.50584023804896
Energy: -5.0212542472691695
Energy: -3.4987132125789175
Energy: -3.90648324291476
Energy: -4.270605188198986
Energy: -3.815180654376987
Energy: -4.5781428358768625
Energy: -3.812519122856966
Energy: -4.50956649588152
Energy: -3.7761950791908925
Energy: -4.347235822098758
Energy: -4.225951571002407
Energy: -4.600719258308359
Energy: -3.607478156772531
Energy: -4.496481146140338
Energy: -4.165808897350115
Energy: -4.586276700652471
Energy: -2.707129549949873
Energy: -4.080563888967479
Energy: -4.547678498706227
Energy: -4.088150229636198
Energy: -4.176183622928683
Energy: -3.2261044086465134
Energy: -4.118483865479422
Energy: -3.226104452952717
Energy: -3.781790864023993
Energy: -3.418194397335541
Energy: -3.6168697757861463
Energy: -3.5117711598313788
Energy: -3.221371871860791
Energy: -4.491215286604141
Energy: -4.52400119550888
Energy: -4.263176350885722
Energy: -3.231123275398507
Energy: -3.956742469119658
Energy: -4.2040843903507445
Energy: -3.9567419149916545
Energy: -3.7509409277955936
Energy: -3.8801376783145196
Energy: -3.7695442533948653
Energy: -4.26205132549606
Energy: -3.955270939372834
Energy: -4.375496977671634
Energy: -3.769771045406588
Energy: -4.36461590695617
Energy: -4.806029130717109
Energy: -4.426303292308017
Energy: -4.088947580585751
Energy: -4.404382065347899
Energy: -3.788909102103139
Energy: -3.693454624911407
Energy: -3.0118243689728814
Energy: -3.6750623215170592
Energy: -4.507790720031734
Energy: -3.23491313262143
Energy: -3.3980416678725223
Energy: -3.4499544131689337
Energy: -3.385678049008511
Energy: -3.30628042664144
Energy: -4.359976657845885
Energy: -3.3065170598555964
Energy: -4.1902348122295
Energy: -3.77800526265856
Energy: -4.319958725283823
Energy: -3.7750689070713848
Energy: -3.3535885244477894
Energy: -4.064699305000912
Energy: -4.43266161115561
Energy: -4.065115990670409
Energy: -3.971951457292262
Energy: -4.079567235667912
Energy: -2.9959146555082645
Energy: -3.8849030219723
Energy: -3.0489473640559166
Energy: -4.663453280841168
Energy: -4.087813947175035
Energy: -4.889925318917502
Energy: -3.9939000469640122
Energy: -4.353552383809375
Energy: -2.656919144297594
Energy: -4.300395064009916
Energy: -4.526737506360066
Energy: -4.436647469772081
Energy: -4.068165615745632
Energy: -4.4366549302345595
Energy: -4.039292968405574
Energy: -4.715698607613684
Energy: -2.8338356022951428
Energy: -4.715786592592126
Energy: -3.995097743124403
Energy: -3.661289712504349
Energy: -3.571828484081342
Energy: -3.9995761383830097
Energy: -4.172106020779704
Energy: -4.054895456135118
Energy: -3.736115942903101
Energy: -3.7377705643067234

minimum gb energy = -5.0212542472691695 eV
minimum distance =  2.32321426443024 Angstroms
sigma value = 1


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

Energy: -3.272764847899685
Energy: -2.876015646997174
Energy: -3.7305418983438074
Energy: -2.9293871029056024
Energy: -4.169330026279825
Energy: -4.1495887666540225
Energy: -2.3527533298750014
Energy: -4.176568768923452
Energy: -2.7801495082381993
Energy: -2.959648022867131
Energy: -3.5526986587438105
Energy: -3.0267674507799005
Energy: -4.758572080005115
Energy: -4.207147624335918
Energy: -2.2734065444470244
Energy: -4.093577086799696
Energy: -4.69473326843268
Energy: -4.251192168437737
Energy: -1.890286025636733
Energy: -4.251190223388148
Energy: -3.928286747038826
Energy: -4.133309897396119
Energy: -4.372379058514316
Energy: -4.25014224378364
Energy: -3.650546549806984
Energy: -3.351796106896368
Energy: -4.331272992906948
Energy: -3.343845492128501
Energy: -4.395158157288462
Energy: -4.378772390582176
Energy: -2.107439507466105
Energy: -4.339525419688032
Energy: -3.79152796058516
Energy: -3.662972156654318
Energy: -4.222980366023846
Energy: -3.626358660772525
Energy: -3.4566091918759456
Energy: -4.471976480954625
Energy: -3.8431618553567137
Energy: -4.46657215999853
Energy: -3.420078635109232
Energy: -3.859802288719696
Energy: -4.215511117280468
Energy: -3.7301902427681166
Energy: -4.079646591245515
Energy: -4.232547048313327
Energy: -4.313306834484221
Energy: -4.235021095419657
Energy: -2.7128744712843833
Energy: -3.665392250578068
Energy: -4.2148064416774895
Energy: -3.4490972428216424
Energy: -2.4418943591759366
Energy: -3.4151581858789397
Energy: -4.1366068222703385
Energy: -3.5648245000212873
Energy: -4.292480078751437
Energy: -4.0485763444141
Energy: -3.7146163025100423
Energy: -4.088045281155294
Energy: -3.396094324623057
Energy: -4.112054831676401
Energy: -4.293923102864815
Energy: -4.095274683296384
Energy: -3.3739641681346244
Energy: -4.474680583207311
Energy: -4.326734785380646
Energy: -4.474668104881531
Energy: -3.8803197124871867
Energy: -3.5278339319831904
Energy: -4.192545669611016
Energy: -3.471269594491385
Energy: -4.251901433350369
Energy: -4.426051277165701
Energy: -2.0198048689251866
Energy: -4.329277783101388
Energy: -3.2191482318048807
Energy: -4.142883866667034
Energy: -4.316777615845007
Energy: -4.139291840391609
Energy: -4.129075227567547
Energy: -3.5763134972102972
Energy: -4.40260387186128
Energy: -4.325952924095057
Energy: -4.728744440709063
Energy: -4.226980438708058
Energy: -1.89028661393696
Energy: -4.219841428787781
Energy: -4.8185632330640455
Energy: -4.132813737414409
Energy: -2.280365120270653
Energy: -4.178044319903922
Energy: -2.5907135351243777
Energy: -3.1759241295109426
Energy: -2.636944625357602
Energy: -2.996143610525347
Energy: -4.179597818899789
Energy: -4.169754054251817
Energy: -2.5193855257707294
Energy: -4.196237429475294
Energy: -3.2798945362247265
Energy: -3.082668231348172
Energy: -3.7074677294997955
Energy: -3.0083219483782453
Energy: -3.942134938771103
Energy: -4.151678623491569
Energy: -2.3918875677373115
Energy: -4.135859708170996
Energy: -2.6648650356544623
Energy: -3.249253374333709
Energy: -3.561671046176974
Energy: -3.0511693021531263
Energy: -4.737162607035804
Energy: -3.987502242322389
Energy: -2.2743187420671656
Energy: -4.035410478297515

minimum gb energy = -4.8185632330640455 eV
minimum distance =  2.33640740946497 Angstroms
sigma value = 25


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

Energy: -2.5833181970825074
Energy: -2.368525490793503
Energy: -2.3499254891582924
Energy: -2.325461505264592
Energy: -3.082423761740049
Energy: -2.635710514030349
Energy: -2.0250661467256688
Energy: -2.6357106569140845
Energy: -3.5288387954616804
Energy: -3.1259005588822735
Energy: -2.9980565791990093
Energy: -3.0737559830854155
Energy: -3.028413744073324
Energy: -3.082201156106187
Energy: -1.887361380281165
Energy: -2.9750794008327444
Energy: -2.680167641850001
Energy: -2.2049716504487757
Energy: -2.6075467652797957
Energy: -2.333072628571318
Energy: -3.343231212055175
Energy: -2.74109239141022
Energy: -3.2805424505008776
Energy: -2.831177147608963
Energy: -3.8412026864896696
Energy: -3.1249137782091334
Energy: -2.964664316776628
Energy: -3.108133027660621
Energy: -3.127140340667742
Energy: -3.5270914786255694
Energy: -1.7213849514946356
Energy: -3.4273983873511664
Energy: -3.034033038838302
Energy: -3.0359754146067113
Energy: -3.386866613467277
Energy: -3.2113054474942864
Energy: -1.911437305157858
Energy: -3.0818120930988364
Energy: -3.0872274535002506
Energy: -3.1560474284875437
Energy: -2.7537414013437753
Energy: -2.265632712913792
Energy: -2.529920452722027
Energy: -3.040003309819857
Energy: -1.8208757311261359
Energy: -2.6620897648681408
Energy: -2.9077246591509605
Energy: -2.738501782739242
Energy: -2.0356509614202736
Energy: -2.9038818607218477
Energy: -2.843241521686569
Energy: -2.9741616677132274
Energy: -3.196284219096191
Energy: -3.157927610707598
Energy: -3.01325780463416
Energy: -3.1552399038448464
Energy: -2.8566782398571196
Energy: -3.445666515381743
Energy: -2.120917255904177
Energy: -3.633739786719811
Energy: -3.9919870923285026
Energy: -2.995485053786836
Energy: -3.1837958324884768
Energy: -3.1040201789438915
Energy: -1.959017961625296
Energy: -2.50451339969136
Energy: -3.4458439991538308
Energy: -2.3552828890554727
Energy: -3.6974584508912285
Energy: -3.037805397761487
Energy: -2.958417524203975
Energy: -2.997412187424819
Energy: -3.0614085251284417
Energy: -2.749061345374217
Energy: -1.9021316943163942
Energy: -2.740457538886646
Energy: -2.987607474734022
Energy: -2.9446807596399522
Energy: -3.4560161952740787
Energy: -2.906438132389252
Energy: -2.8712280184335146
Energy: -2.931600552542555
Energy: -3.253750930355616
Energy: -2.9208555866952244
Energy: -3.197686446335708
Energy: -3.6940919860966255
Energy: -3.079508254153834
Energy: -3.679585377756286
Energy: -2.871448443941088
Energy: -3.1320190030204165
Energy: -1.73062354034955
Energy: -3.100956274765094
Energy: -3.2853076755662967
Energy: -3.180494580359173
Energy: -2.6240216852784934
Energy: -3.3236935384870208
Energy: -3.178418305831057
Energy: -2.7328845468507743
Energy: -1.656188478688974
Energy: -2.7169056240442186

minimum gb energy = -3.9919870923285026 eV
minimum distance =  2.34137193250492 Angstroms
sigma value = 9


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

Energy: -2.587106147788951
Energy: -3.193600547984756
Energy: -2.6996087971789677
Energy: -3.2812772572541817
Energy: -2.797835809928748
Energy: -3.0756244284452237
Energy: -2.2399242160384976
Energy: -2.973353006677855
Energy: -2.946000583761316
Energy: -2.911324556868555
Energy: -2.45109876538038
Energy: -2.864255918318306
Energy: -2.8240910882436987
Energy: -3.2931587464341954
Energy: -2.943273180795936
Energy: -3.217427313406756
Energy: -2.8606485444363225
Energy: -2.9679100666315716
Energy: -2.7757675228426333
Energy: -3.032764833659115
Energy: -0.8167056580503451
Energy: -3.747453446012276
Energy: -2.9092334629684293
Energy: -3.7451056401099483
Energy: -2.9056770165936485
Energy: -2.7160294544319568
Energy: -2.7994669961981704
Energy: -3.1928959044399834
Energy: -2.789358861501085
Energy: -3.060890677574934
Energy: -2.8159588623267378
Energy: -3.008069269726168
Energy: -1.3845523503058663
Energy: -2.962971839572748
Energy: -2.8100930509647166
Energy: -3.0661265247202305
Energy: -1.3344398492944658
Energy: -2.912400106579517
Energy: -2.7277336135192316
Energy: -2.967627150555538
Energy: -2.8058401296543103
Energy: -2.9157638349923065
Energy: -3.0514887977573135
Energy: -2.824580609543286
Energy: -2.61007368845485
Energy: -2.6670547582585407
Energy: -2.8502849666216714
Energy: -2.5163689222271555
Energy: -1.6206038175113147
Energy: -3.7238120664166745
Energy: -2.410553497739594
Energy: -3.750246486090947
Energy: -2.8828610738945937
Energy: -3.067790335517596
Energy: -2.8616792900840067
Energy: -3.2806061928346777
Energy: -3.259295358640116
Energy: -3.751946821921803
Energy: -1.79628494028632
Energy: -3.7390538007196006
Energy: -2.8188054573754218
Energy: -2.5549740464249244
Energy: -2.602527911030976
Energy: -2.574667601494592
Energy: -3.0466878467182505
Energy: -2.9673193666714055
Energy: -2.835000223339694
Energy: -2.789647374296777
Energy: -2.886355797181108
Energy: -2.9811817013176243
Energy: -1.316400044370545
Energy: -2.9107354231699714
Energy: -2.6291580853590952
Energy: -3.098734508625323
Energy: -1.419543412896631
Energy: -2.6487264370494037
Energy: -2.8581333406199967
Energy: -3.015374323488763
Energy: -2.8078378697070883
Energy: -3.123505362299787
Energy: -2.862534617900926
Energy: -2.940278357939753
Energy: -2.871156689256383
Energy: -2.8219484677753295

minimum gb energy = -3.751946821921803 eV
minimum distance =  2.35242886569431 Angstroms
sigma value = 25


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

Energy: -2.184701031959103
Energy: -2.753784981999006
Energy: -2.5985927863477953
Energy: -2.786330293690701
Energy: -3.0297043387716367
Energy: -3.0310521416292295
Energy: -2.6365025013348746
Energy: -2.9946971625418866
Energy: -2.590384038934387
Energy: -2.70515428447328
Energy: -2.724391111355206
Energy: -1.3725670097660352
Energy: -3.1219056739376554
Energy: -2.9038100022752253
Energy: -3.5294258155669307
Energy: -2.874106047213168
Energy: -2.754393722776416
Energy: -2.444553464911811
Energy: -2.977164117988732
Energy: -2.445350396064175
Energy: -2.9343057866996336
Energy: -1.965299271325707
Energy: -2.8296366435191285
Energy: -1.9799660331285653
Energy: -3.5838804157070183
Energy: -3.0026372302542073
Energy: -2.2265407723199724
Energy: -3.0656669731428288
Energy: -3.066427675142437
Energy: -3.1610260370545666
Energy: -2.7754506605545934
Energy: -3.150764124720697
Energy: -1.390728679382037
Energy: -2.728678773466056
Energy: -3.0612997148455694
Energy: -1.9134722277501337
Energy: -3.216672591748955
Energy: -2.962999796855705
Energy: -2.2441596027790904
Energy: -2.893758918818734
Energy: -2.9713396317390655
Energy: -2.998035674628886
Energy: -3.951131221523744
Energy: -2.818916576501871
Energy: -2.9450500141904747
Energy: -2.9490179876805342
Energy: -3.6253506213099995
Energy: -2.9826173318285134
Energy: -3.591559081360135
Energy: -2.955262602103159
Energy: -2.927032082341508
Energy: -2.851446587814297
Energy: -3.0221484277391504
Energy: -2.9335993322658287
Energy: -3.6927244541549564
Energy: -2.840662320264432
Energy: -2.7738195301172377
Energy: -2.9545908311523585
Energy: -3.746939519546231
Energy: -2.9489275723379835
Energy: -2.834490872864693
Energy: -3.183238253085492
Energy: -2.886206912163987
Energy: -3.0511938216882637
Energy: -2.8642761664130267
Energy: -2.9862706413963047
Energy: -2.512616763546772
Energy: -2.937446111759102

minimum gb energy = -3.951131221523744 eV
minimum distance =  2.34242040086599 Angstroms
sigma value = 17


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

Energy: -3.977384534292731
Energy: -2.867981602754496
Energy: -2.179567237823667
Energy: -2.950023940120647
Energy: -2.914378231404674
Energy: -3.4362271197482346
Energy: -3.0041423205780675
Energy: -3.436232830689189
Energy: -3.4202865039240513
Energy: -3.6597084462015324
Energy: -2.6432767180882806
Energy: -3.117696244635939
Energy: -3.2528420257868107
Energy: -1.2857054357361781
Energy: -4.217550535155024
Energy: -3.5785902257767215
Energy: -3.9417018974729316
Energy: -3.531860181815891
Energy: -3.3955514590847105
Energy: -3.572609620880512
Energy: -2.5637873578623975
Energy: -2.9432227263168866
Energy: -3.6539565040120907
Energy: -2.9432175610255786
Energy: -2.2712401530047406
Energy: -2.9875468484004197
Energy: -3.2139580824848477
Energy: -2.8101940073941494
Energy: -3.462395364693764
Energy: -0.5390690362201508
Energy: -3.67277207393325
Energy: -0.5390690361986168
Energy: -3.4487269025140885
Energy: -1.7611760780893244
Energy: -3.6304695592479197
Energy: -1.759079626491044
Energy: -3.1887766900803185
Energy: -3.50484355229435
Energy: -2.9074117670371376
Energy: -3.504847806538616
Energy: -3.7566291279905135
Energy: -2.1405891705233007
Energy: -2.9253819206593805
Energy: -2.1519568401889835
Energy: -3.4884147246261428
Energy: -3.3201384660662105
Energy: -2.873622711719864
Energy: -3.2466593520513927
Energy: -3.567439051679562
Energy: -0.6876403151770536
Energy: -2.394126153312782
Energy: -0.6876408435896892
Energy: -3.4052614987364795
Energy: -3.3432678010105805
Energy: -2.7442103750827247
Energy: -3.3496977778656403
Energy: -3.212539700947336
Energy: -3.15485225957905
Energy: -3.386727472694097
Energy: -3.128007600675929
Energy: -1.59846408810349
Energy: -2.748638957453589
Energy: -3.626577927021426
Energy: -2.585702562627796
Energy: -3.547109368139862
Energy: -2.0910102706287117
Energy: -3.202979866364748
Energy: -2.233604274059208
Energy: -3.6187813087898344
Energy: -2.719418472551465
Energy: -3.7495808280441447
Energy: -2.7854252662735832
Energy: -3.356688234442664
Energy: -3.3204708033425394
Energy: -3.3396965291156304
Energy: -3.320515098371419
Energy: -0.7950163473048675
Energy: -2.9499971187385623
Energy: -3.2171012963784693
Energy: -2.9499967864605647
Energy: -3.2377625591911126
Energy: -2.3320171051128824
Energy: -2.7864133641720152
Energy: -2.3351267297363916
Energy: -2.454269270195998
Energy: -2.6228373699200556
Energy: -2.2900737610632684
Energy: -2.189294440772383
Energy: -3.464916943651087
Energy: -2.405810822470545
Energy: -2.1860591453104408
Energy: -2.5982920756978607
Energy: -3.9718125616283464
Energy: -3.6316620395295858
Energy: -1.9028497041097971
Energy: -3.698190341457238
Energy: -3.775343458102556
Energy: -3.5599715309450715
Energy: -2.9889892802941165
Energy: -3.5599674706977975
Energy: -2.8712769701134326
Energy: -2.823845310666753
Energy: -3.247715040489292
Energy: -2.737890119629452
Energy: -3.5875449336467193
Energy: -3.0463031194061574
Energy: -2.865271320412548
Energy: -3.0458735807673296
Energy: -3.2093679374483073
Energy: -2.408443973871418
Energy: -3.11397860033448
Energy: -2.5037325424001757
Energy: -2.575608706873658
Energy: -2.8719842876877166
Energy: -3.63252063498425
Energy: -2.8719842088343137
Energy: -3.255700308979657
Energy: -3.1233535374782853
Energy: -3.822730196084875
Energy: -3.1233868556091897

minimum gb energy = -4.217550535155024 eV
minimum distance =  2.35326469956679 Angstroms
sigma value = 53


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

Energy: -3.7386211738766684
Energy: 0.7670236535552768
Energy: -2.1007773762168327
Energy: 0.7670236535558752
Energy: -3.695327201493274
Energy: -3.159377550934228
Energy: -3.730862973017266
Energy: -3.1817643080388365
Energy: -3.85361639967286
Energy: -3.567109209856258
Energy: -4.012621451405936
Energy: -3.5670985605540317
Energy: -3.9513123153736176
Energy: -3.555450885398176
Energy: -3.5596718626580874
Energy: -3.5554384402264483
Energy: -3.819878089384857
Energy: -3.1097334736772084
Energy: -3.5879513591400696
Energy: -3.1097243534067633
Energy: -0.29758317114571253
Energy: 0.7670236535552768
Energy: -3.770002936334375
Energy: 0.7670236535561922
Energy: -3.6135503025388567
Energy: -3.1135067413887305
Energy: -3.792956421545691
Energy: -3.118832037115618
Energy: -4.008182258113408
Energy: -3.5671081565356544
Energy: -3.771251125318967
Energy: -3.567108895504346
Energy: -3.741253438292516
Energy: -3.55543526967151
Energy: -4.01239301771111
Energy: -3.555440986679233
Energy: -3.638671054649884
Energy: -3.109915894706339
Energy: -3.6950650971454517
Energy: -3.1099137823678142
Energy: -3.699987135859959
Energy: 0.7670236535561922
Energy: -2.1487488486582045
Energy: 0.7670236535558752
Energy: -3.9852746925915548
Energy: -3.1174579724676614
Energy: -3.8428717299371646
Energy: -3.1199035847605034
Energy: -3.6977496119560214
Energy: -3.5671191880990123
Energy: -3.9881320057796024
Energy: -3.567098779627327

minimum gb energy = -4.012621451405936 eV
minimum distance =  2.36849602361458 Angstroms
sigma value = 9


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

Energy: -5.128278847063709
Energy: -3.194501594784966
Energy: -4.682654192671398
Energy: -3.1945015948079014
Energy: -5.252120460514428
Energy: -4.777317731115955
Energy: -4.95841633345538
Energy: -4.776626540367791
Energy: -4.586698578253168
Energy: -4.789969988426997
Energy: -4.555623274558837
Energy: -4.791689963159712
Energy: -4.3864767819789
Energy: -4.882821918347627
Energy: -4.359551304287698
Energy: -4.886637901550708
Energy: -4.5634766003988485
Energy: -4.722329976091038
Energy: -5.300675241878736
Energy: -4.722267941469836
Energy: -4.4946044926423845
Energy: -4.49844374910605
Energy: -5.362419625282639
Energy: -4.409769373424956
Energy: -4.694481944982723
Energy: -5.1529705502431415
Energy: -4.935779097862429
Energy: -5.1529705535019845
Energy: -4.225357550122129
Energy: -2.518020055879027
Energy: -3.910480771331279
Energy: -2.518020062055128
Energy: -4.611834265518966
Energy: -5.074770276590391
Energy: -4.894848106927531
Energy: -5.2390445464451565
Energy: -5.356883936651753
Energy: -2.9151301060818327
Energy: -4.666943285496531
Energy: -2.9151301066629904
Energy: -4.624932346987716
Energy: -5.3636464919324975
Energy: -4.008956872572228
Energy: -5.363645344428128
Energy: -4.578145475074036
Energy: -5.092201890878628
Energy: -5.1964980820064754
Energy: -5.092269835551861
Energy: -4.391856176330853
Energy: -4.056612829612829
Energy: -4.584022417820603
Energy: -4.070135563249451
Energy: -4.658631540881254
Energy: -5.123471060441598
Energy: -4.831948686667719
Energy: -5.125822036621339
Energy: -4.834983808025291
Energy: -4.344255271514129
Energy: -5.250664777718714
Energy: -4.353955444128404
Energy: -3.6150716074013065
Energy: -2.8456103030242716
Energy: -5.2614637640515385
Energy: -2.845610491368428
Energy: -5.342667870795765
Energy: -5.198923546076172
Energy: -4.530021799150921
Energy: -5.198923611474514
Energy: -4.766697463927282
Energy: -4.673178023742237
Energy: -4.739706419398519
Energy: -4.666592712231071
Energy: -4.781359782747738
Energy: -4.879854283622335
Energy: -4.354477230960046
Energy: -4.879856036632931
Energy: -4.804928347946763
Energy: -5.045414585785872
Energy: -4.4562654461316455
Energy: -5.045013803811102
Energy: -5.033455884482898
Energy: -2.2844889413041205
Energy: -4.762817763784451
Energy: -2.284488968637002
Energy: -4.667048836644279
Energy: -4.846692471766458
Energy: -5.156098389081399
Energy: -4.912832499736962
Energy: -4.672270613045256
Energy: -5.158056636900345
Energy: -5.438982603686473
Energy: -5.159380325088737
Energy: -4.657648998321781
Energy: -4.7758114682400405
Energy: -3.7871725433201413
Energy: -4.77580832211879
Energy: -4.847912233124471
Energy: -4.106367172094694
Energy: -4.85287856531083
Energy: -4.1109421680244544
Energy: -4.681501390283032
Energy: -4.722515298527774
Energy: -4.9124851103913265
Energy: -4.7225133936680175
Energy: -4.030020664518502
Energy: -5.451653474856321
Energy: -4.661673921164539
Energy: -5.451658478748409
Energy: -4.336810943428424
Energy: -5.427888098456132
Energy: -4.791902802442331
Energy: -5.4443599419781705
Energy: -4.430726736315201
Energy: -4.700763655934863
Energy: -4.75224725207103
Energy: -4.700766266918439
Energy: -4.72072293595265
Energy: -3.2953181924704755
Energy: -4.8907270647353975
Energy: -3.3272216087851105
Energy: -4.048056426258701
Energy: -4.615664206323866
Energy: -3.697215866495244
Energy: -4.6947729769351465
Energy: -4.52688814586095
Energy: -5.295740515351253
Energy: -5.257359088349263
Energy: -5.273012550056516
Energy: -4.5334835879794495
Energy: -5.13636147949714
Energy: -5.3875921970198934
Energy: -5.12057905497451
Energy: -4.9001163278724675
Energy: -5.080335713138611
Energy: -4.146619699483398
Energy: -5.08033570931576
Energy: -4.894635320993125
Energy: -4.859067579624689
Energy: -4.751994937518467
Energy: -4.859067608176079

minimum gb energy = -5.451658478748409 eV
minimum distance =  2.32586117191257 Angstroms
sigma value = 73


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

Energy: -2.5169362452329067
Energy: -0.0632201216723479
Energy: -2.678223502788969
Energy: -0.06322012167762021
Energy: -3.390714249979561
Energy: -2.9928713519332404
Energy: -2.682593257579043
Energy: -2.992871353355627
Energy: -2.6951606506292696
Energy: -2.612655215595526
Energy: -3.2300475920334204
Energy: -2.621888377951712
Energy: -2.7230730580828495
Energy: -1.4051742566926528
Energy: -2.4915849328707806
Energy: -1.4051742581628415
Energy: -2.53196900903958
Energy: -2.006360939054069
Energy: -2.9247165066564653
Energy: -2.0585317287831377
Energy: -2.4760833747458033
Energy: -2.459485363685716
Energy: -3.4364460633529137
Energy: -2.6230072030691383
Energy: -2.928759389330973
Energy: -2.9515697527311544
Energy: -3.1637587120082946
Energy: -2.8902806800248695
Energy: -2.9571035003674306
Energy: -3.0699942524162496
Energy: -2.401044484104296
Energy: -3.133514897596432
Energy: -2.702556121216677
Energy: -2.2274624322072145
Energy: -2.7579069884355634
Energy: -1.061373790768466
Energy: -2.861991696563234
Energy: -2.9785371520131774
Energy: -2.6525462703547675
Energy: -3.024444617359163
Energy: -2.854116433914099
Energy: -3.120513796846087
Energy: -2.0267671601434607
Energy: -3.121169091597152
Energy: -2.639249610085356
Energy: -2.9096153463281205
Energy: -2.854135601073293
Energy: -2.859849215729942
Energy: -2.6083007354108148
Energy: -2.5921848188527905
Energy: -3.224958156355698
Energy: -2.617231759761358
Energy: -2.6013682561239286
Energy: -2.63371953984278
Energy: -2.4120628654258636
Energy: -2.7543171863594793
Energy: -2.706689333727483
Energy: -2.0686613000127476
Energy: -2.62050878700529
Energy: -1.9759679501297978
Energy: -2.337811651917271
Energy: -3.2508389150917725
Energy: -3.0385429486747872
Energy: -3.29214044599112
Energy: -3.334504015983692
Energy: -3.3818850606056925
Energy: -2.206705373254962
Energy: -3.3987945058537847
Energy: -3.3580732734556342
Energy: -3.40203088391435
Energy: -2.3043858436015583
Energy: -3.402155612350882
Energy: -2.815255297609839
Energy: -2.7551558556657683
Energy: -2.438581410308882
Energy: -2.7337728002758044
Energy: -2.700129782816462
Energy: -2.500411638811897
Energy: -2.9295299413944793
Energy: -2.4952036660691324
Energy: -2.261339760681617
Energy: -2.0540982122754006
Energy: -2.773295801828087
Energy: -1.9517204476881145
Energy: -2.415969159861743
Energy: -2.489043314276567
Energy: -3.3309036036178563
Energy: -2.5876986749536726

minimum gb energy = -3.4364460633529137 eV
minimum distance =  2.32809256326034 Angstroms
sigma value = 7


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

Energy: -3.0856773113189897
Energy: -0.7903576619771887
Energy: -3.9423605786388842
Energy: -0.7903576619771887
Energy: -5.1810084682133555
Energy: -4.753741831007404
Energy: -4.921334972505228
Energy: -4.621853427113869
Energy: -4.8865823563130295
Energy: -1.8006698753666235
Energy: -4.652006113086135
Energy: -1.800669852285792
Energy: -4.760462244646259
Energy: -2.36646158674114
Energy: -4.871348810615522
Energy: -2.366462464259401
Energy: -3.9004150917251623
Energy: -3.9023032891642973
Energy: -5.592898910596849
Energy: -4.075431330476392
Energy: -3.9643862103251704
Energy: -5.249509594467386
Energy: -5.780196097092837
Energy: -5.249509559527176
Energy: -5.756967024172625
Energy: -4.705890094389476
Energy: -4.843085694177012
Energy: -4.706037492779058
Energy: -5.686440627052967
Energy: -5.367778839611906
Energy: -3.963381915409742
Energy: -5.367776710991859
Energy: -4.514461495395612
Energy: -4.170399983211675
Energy: -4.706565810035981
Energy: -4.131768433732834
Energy: -4.815954557067923
Energy: -5.428930067544298
Energy: -4.735800003320949
Energy: -5.492071398174954
Energy: -4.759168355571397
Energy: -4.871693419223806
Energy: -0.03244043073785777
Energy: -4.871945053141189
Energy: -3.9625899697937395
Energy: -3.12002757601625
Energy: -4.702549887896811
Energy: -3.0031757811367745
Energy: -4.06839839805779
Energy: -2.1605829020711766
Energy: -5.524527752390719
Energy: -2.160582892539469
Energy: -4.904002890229363
Energy: -4.859868046615577
Energy: -4.028248405969741
Energy: -4.809248818222831
Energy: -4.875094642178531
Energy: -5.34863989318832
Energy: -1.782900255180366
Energy: -5.436446521336934
Energy: -4.754573424816949
Energy: -4.02413505244245
Energy: -4.756624300563612
Energy: -4.049760278280165
Energy: -5.676007915113054
Energy: -2.746020833364594
Energy: -3.987739884322162
Energy: -2.746020896295511
Energy: -5.593923701265888
Energy: -3.300385898556516
Energy: -4.2592327634376765
Energy: -3.2486391279334716
Energy: -3.978303439018521
Energy: -4.8891996252634655
Energy: -5.715967651666564
Energy: -4.8891992136546865
Energy: -3.944705170390946
Energy: -1.5562372494120957
Energy: -5.744942074558763
Energy: -1.5562372561622126
Energy: -4.863906116840866
Energy: -4.811612723649913
Energy: -4.731479362497884
Energy: -4.813196892317569
Energy: -2.2677256467716993
Energy: -1.7217381550368012
Energy: -4.771164512563108
Energy: -1.7212130924386526
Energy: -5.389750930591509
Energy: -4.7492234461974965
Energy: -4.67224455285777
Energy: -4.758880874361562
Energy: -5.651456947842206
Energy: -0.7027887589521049
Energy: -3.9504010154557627
Energy: -0.7027887580802007
Energy: -5.213035632156582
Energy: -5.702740687810334
Energy: -4.8530232111361595
Energy: -5.704989153871473
Energy: -0.028121750015627917
Energy: -1.7973996084762012
Energy: -4.726676969263363
Energy: -1.7973984896327386
Energy: -4.736917349652021
Energy: -5.536896425967672
Energy: -4.861027097042059
Energy: -5.566137435022428
Energy: -3.850584578290187
Energy: -3.8579879811081454
Energy: -4.850085113609515
Energy: -3.8998178915617334
Energy: -3.966950180982991
Energy: -5.194734311394828
Energy: -3.7632582062562006
Energy: -5.182740155575708
Energy: -4.811196378267565
Energy: -4.822689079602553
Energy: -4.810023967218504
Energy: -4.812473059785689
Energy: -2.313047292155934
Energy: -5.226490483576541
Energy: -4.278370265593227
Energy: -5.257866470817643

minimum gb energy = -5.780196097092837 eV
minimum distance =  2.34532286823588 Angstroms
sigma value = 29


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

Energy: -3.9927330859283057
Energy: -3.4876411968452916
Energy: -3.4234264900029325
Energy: -3.566179716296185
Energy: -3.607043128481593
Energy: -4.277732498788885
Energy: -1.8091642291195456
Energy: -4.277731035406893
Energy: -3.784480699858967
Energy: -3.51772331518515
Energy: -3.396549946016955
Energy: -3.4815055182794548
Energy: -2.745413836203957
Energy: -3.2107265936453957
Energy: -3.287986739346068
Energy: -3.19037818927146
Energy: -3.114298659022268
Energy: -3.2548094808489614
Energy: -3.5819666703994106
Energy: -3.2548094272442034
Energy: -3.7790313839529905
Energy: -3.3295962636981584
Energy: -3.4048748342142368
Energy: -3.280827534818865
Energy: -1.8106472772057884
Energy: -3.0655462333091146
Energy: -3.1689852027418013
Energy: -3.0552300804249497
Energy: -2.434775537647586
Energy: -3.705823818591595
Energy: -3.1077946309459716
Energy: -3.7103693973887037
Energy: -3.644641719996902
Energy: -3.3010797293285714
Energy: -1.7894255246201938
Energy: -3.3010818714489623

minimum gb energy = -4.277732498788885 eV
minimum distance =  2.34770299919677 Angstroms
sigma value = 5


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

Energy: -3.614908354649735
Energy: -4.318532593016073
Energy: -4.542765805168124
Energy: -4.318532383561112
Energy: -4.1530370599521635
Energy: -3.974015414235209
Energy: -4.374276570929016
Energy: -3.974015206431131
Energy: -4.690524329816969
Energy: -4.396933957042572
Energy: -4.9886223802603915
Energy: -4.396938171247205
Energy: -3.975134902362476
Energy: -4.84407557071589
Energy: -4.425290272559636
Energy: -4.785280803003003
Energy: -4.440289068092411
Energy: -3.75450413445984
Energy: -4.294681113084907
Energy: -3.754504134451333
Energy: -3.4769740995457608
Energy: -3.817368135439528
Energy: -3.915896000004522
Energy: -3.8173683182181826
Energy: -5.05591454312953
Energy: -4.289746656306837
Energy: -4.6806370527319086
Energy: -4.289746937249599
Energy: -4.5547641196231385
Energy: -4.616381130432691
Energy: -4.394931878838336
Energy: -4.616380987249326
Energy: -4.587943811615853
Energy: -3.5730254106161543
Energy: -4.255540588508388
Energy: -3.5730254103367445
Energy: -4.614451108862001
Energy: -3.8906760722667877
Energy: -3.566443799789882
Energy: -3.890676098300473
Energy: -4.212439464461006
Energy: -4.131931201067266
Energy: -3.631813597759705
Energy: -4.131931201185094
Energy: -4.777301008299516
Energy: -4.059663453986345
Energy: -4.099627409468056
Energy: -4.0596634494637485
Energy: -3.910919260204032
Energy: -3.668098238981151
Energy: -4.038207805511895
Energy: -3.6657511256836797
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Energy: -4.022058109128783
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Energy: -4.35379790951748
Energy: -3.6655895357704247
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Energy: -4.905234642290559
Energy: -4.149443075924813
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Energy: -3.4863111023281874
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Energy: -4.419185171131289
Energy: -4.545031536255275
Energy: -4.244894024893864
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Energy: -3.9960941685179514
Energy: -4.530606897289324
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Energy: -4.652391006984862
Energy: -4.026345426220149
Energy: -4.577370304817387
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Energy: -4.41348504359302
Energy: -4.245287750480887
Energy: -4.103578477541557
Energy: -4.156294352417001
Energy: -3.9443010617552905
Energy: -4.156294356532636
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Energy: -3.577283292205621
Energy: -4.586052274184182
Energy: -3.5772832930802547
Energy: -4.1496191231228705
Energy: -4.1276680160162105
Energy: -3.29689501008082
Energy: -4.127667949951105
Energy: -4.857809576782666
Energy: -3.4571712643867927
Energy: -4.089981651406716
Energy: -3.45717126431752
Energy: -3.9088729004917693
Energy: -4.210651542649842
Energy: -4.787775187976991
Energy: -4.210651543068956
Energy: -4.69168215970564
Energy: -4.144235407793309
Energy: -4.269771464885059
Energy: -4.144235373262367
Energy: -3.684718393211523
Energy: -4.229562173973498
Energy: -3.360508110042729
Energy: -4.229545205463173
Energy: -4.558335111369854
Energy: -4.260867549010912
Energy: -4.01315702498584
Energy: -4.260866981318763

minimum gb energy = -5.135217822647034 eV
minimum distance =  2.32431115163038 Angstroms
sigma value = 1


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

Energy: -2.83973789415664
Energy: -2.3994061504299546
Energy: -2.3042753487654664
Energy: -2.4006861993956536
Energy: -3.2272090639423636
Energy: -2.4155486049606094
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Energy: -1.1250345917113398
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Energy: -2.412830450462564
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Energy: -3.5224615039632203
Energy: -2.4119352682076416
Energy: -2.7638690021564596
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Energy: -3.109986070749695
Energy: -2.5825794673474545
Energy: -3.522096716547304
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Energy: -2.916650837774536
Energy: -3.254690910350758
Energy: -0.7845114259961063
Energy: -2.3907775523882164
Energy: -1.1567169838062759
Energy: -2.390775952402282
Energy: -1.8380385963257568
Energy: -2.460881558607272
Energy: -1.961689598917487
Energy: -2.4608815584158252
Energy: 0.3813732953582654
Energy: -2.353225786827462
Energy: -2.923933922813941
Energy: -2.3532257868493067
Energy: 0.3813732953296992
Energy: -2.39046347839303
Energy: -2.6612599928541347
Energy: -2.3904625941454625
Energy: -1.887175397039945
Energy: -2.465369132035505
Energy: -1.9643819614804365
Energy: -2.4653691327073446
Energy: -0.7070315428444517
Energy: -2.4059341628613935
Energy: -1.369626642038049
Energy: -2.4059341629789803
Energy: -3.482989709586544
Energy: -3.311299067416374
Energy: -2.6263859527460913
Energy: -3.340621565440143
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Energy: -3.15616915752114
Energy: -2.3228294235731264
Energy: -3.4411807039265185
Energy: -2.3908357090583303
Energy: -3.536918831832908
Energy: -2.390835804462213
Energy: -1.161011845339014
Energy: -2.42120550825185
Energy: -3.176138603360019
Energy: -2.4212055111324116
Energy: -3.221283635551109
Energy: -2.4551322567338096
Energy: -3.106081251264631
Energy: -2.385965288138223
Energy: -2.8921259338392398
Energy: -2.4821612019085477
Energy: -2.2060602878935938
Energy: -2.4348003085208108
Energy: -3.179301810900089
Energy: -2.4155099780870537
Energy: -3.024139007919051
Energy: -2.415540081805335
Energy: -1.479207935502186
Energy: -2.413049097446106
Energy: -3.136235066420971
Energy: -2.4129879507864693
Energy: -3.4380330779771184
Energy: -2.411935263131839
Energy: -3.2732770531104345
Energy: -2.41193526275899
Energy: -2.438668086982737
Energy: -2.5710443992770973
Energy: -3.113160786721757
Energy: -2.5291952119678505
Energy: -3.4173810496628856
Energy: -3.259007347908187
Energy: -3.1545760207355236
Energy: -3.2941822350682006
Energy: -1.7786378005774082
Energy: -2.390775200684871
Energy: -1.3351406116448843
Energy: -2.3907779996247323

minimum gb energy = -3.536918831832908 eV
minimum distance =  2.33010073114955 Angstroms
sigma value = 17


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

Energy: -5.189222598404437
Energy: -5.36468344164305
Energy: -5.560267551755397
Energy: -5.3646836213030245
Energy: -5.008712363115435
Energy: -4.9662665108058
Energy: -4.659155577658574
Energy: -4.9662665092620655
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Energy: -4.477841606354048
Energy: -5.216784216402433
Energy: -4.4778415970949
Energy: -3.778309577788484
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Energy: -4.172603909225284
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Energy: -4.715359497255987
Energy: -4.777910590934348
Energy: -4.715366464968733
Energy: -4.740983267378489
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Energy: -3.8256908532538154
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Energy: -4.51609905518368
Energy: -4.132420609382879
Energy: -4.516099057489368
Energy: -4.91796827118714
Energy: -4.633478643705638
Energy: -4.624056420878514
Energy: -4.633478643636099
Energy: -3.987540203846722
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Energy: -4.635805634573331
Energy: -5.049267495093735
Energy: -4.687184461962493
Energy: -4.958223070313108
Energy: -4.159772243474031
Energy: -4.958615323385721
Energy: -4.439742526458898
Energy: -4.535602389230399
Energy: -3.467640116528601
Energy: -4.535602008468832
Energy: -5.012136118946118
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Energy: -4.426041311151037
Energy: -4.511286376891353
Energy: -4.934677569370591
Energy: -4.139228539757481
Energy: -0.8715156202418615
Energy: -4.138995001484972
Energy: -3.785928507010278
Energy: -4.707973566740961
Energy: -5.047561525363668
Energy: -4.7079735665001
Energy: -4.329833030186237
Energy: -4.606673084560911
Energy: -4.768847597252143
Energy: -4.60667308448618
Energy: -5.405404421503776
Energy: -5.056762182562508
Energy: -4.526311138885686
Energy: -5.056762182561469
Energy: -5.058337189734203
Energy: -5.065968531597609
Energy: -3.5606896360796116
Energy: -5.065968532107372
Energy: -4.184559685296928
Energy: -4.702456750178141
Energy: -5.2037092490817916
Energy: -4.702456750336952
Energy: -3.9367881178483817
Energy: -4.894795223411662
Energy: -4.842266805970671
Energy: -4.894795251954174
Energy: -4.96627474194904
Energy: -4.144286011891007
Energy: -4.7245993723986315
Energy: -4.144286011961585
Energy: -4.720491503584636
Energy: -4.651957050920981
Energy: -4.703152911333181
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Energy: -5.029533901822343
Energy: -4.60030078829903
Energy: -4.014787539170367
Energy: -4.600300797569556
Energy: -4.583300352338337
Energy: -4.66937998409374
Energy: -3.7562049008241387
Energy: -4.669379803551336
Energy: -4.2723897026066116
Energy: -4.85446359841442
Energy: -4.383664496194003
Energy: -4.854463594206824
Energy: -5.09181315680229
Energy: -4.941198620171546
Energy: -5.378325394998822
Energy: -4.941198620172584
Energy: -4.79175831603196
Energy: -5.042496713676582
Energy: -4.761862283792524
Energy: -5.042496739974684

minimum gb energy = -5.560267551755397 eV
minimum distance =  2.31035716057593 Angstroms
sigma value = 89


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

Energy: -2.7641901209839044
Energy: -3.0426448664995767
Energy: -2.3498064117689257
Energy: -3.0426352668915677
Energy: -2.9442333012610042
Energy: -2.721826410027457
Energy: -2.3807295307287863
Energy: -2.7218681061243046
Energy: -2.980612876956119
Energy: -2.9267721829437283
Energy: -2.8479123432643076
Energy: -2.926772325010058
Energy: -3.107123128250988
Energy: -2.799513311545996
Energy: -2.7080425824475336
Energy: -2.7532167296981225
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Energy: -2.7215735022038556
Energy: -2.4935217413515107
Energy: -2.7215730207560522
Energy: -3.121363683631023
Energy: -1.9710993232143945
Energy: -2.6165372270743723
Energy: -2.006769393562003
Energy: -3.05861445997878
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Energy: -2.7839623662017603
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Energy: -3.0606944250546904
Energy: -2.7368092718098906
Energy: -2.0200032581121654
Energy: -2.7368092465993556
Energy: -2.763167115510899
Energy: -2.7161074969384966
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Energy: -2.607377438977284
Energy: -3.087554336520844
Energy: -3.149387895651503
Energy: -3.0567210023807676
Energy: -2.576649242394185
Energy: -3.117489020948044
Energy: -1.999911017214276
Energy: -3.1174893171443685
Energy: -2.968341087239299
Energy: -2.907168833852316
Energy: -2.0173065050685595
Energy: -2.8803674772518715
Energy: -2.8797746929845354
Energy: -2.570367960267661
Energy: -2.8654184976337143
Energy: -2.570367982217001
Energy: -2.881768683405617
Energy: -3.101487893059317
Energy: -2.8441065884623415
Energy: -3.1014879553348655
Energy: -3.0943183302709865
Energy: -3.058539420964779
Energy: -2.048745674591749
Energy: -3.058541131249606

minimum gb energy = -3.149387895651503 eV
minimum distance =  2.34750674785562 Angstroms
sigma value = 13


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

Energy: -4.559443856747536
Energy: -4.899868853656136
Energy: -1.0751560474708244
Energy: -4.899868822527215
Energy: -4.644368672661633
Energy: -3.8152155870954987
Energy: -5.871603573095583
Energy: -3.815215588705331
Energy: -5.113855399627634
Energy: -5.816018157031784
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Energy: -5.816018157037478
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Energy: -2.998959651161787
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Energy: -4.253732427748842
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Energy: -3.8480164869812623
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Energy: -5.28724836736987
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Energy: -5.170365289781857
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Energy: -4.685686794273347
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Energy: -3.0144393528104216
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Energy: -5.235809422821735
Energy: -5.228407903516085
Energy: -5.2358063446975756
Energy: -4.141460374020008
Energy: -4.708626760910045
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Energy: -4.708612486622141
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Energy: -4.446604148975534
Energy: -5.742650369940784
Energy: -2.968960446127595
Energy: -2.466528182183521
Energy: -2.9689604456756165

minimum gb energy = -5.935028946645808 eV
minimum distance =  2.31664361652245 Angstroms
sigma value = 37


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

Energy: -3.6937061460000975
Energy: -3.631696035337038
Energy: -1.931633167113735
Energy: -3.6316963939568465
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Energy: -2.503247442940715
Energy: -2.3119054414644755
Energy: -2.803244519937495
Energy: -2.207171825567226
Energy: -2.9396757654366867
Energy: -2.2071545992660715
Energy: -2.941153953609155
Energy: -2.636634965565008
Energy: -1.9242962999137678
Energy: -2.63663489228454
Energy: -2.573534805941531
Energy: -1.780591114738426
Energy: -2.422922985506238
Energy: -1.7805911338758333
Energy: -1.9939824582554269
Energy: -2.847174963216858
Energy: -3.0467107349538614
Energy: -2.7629906970428815
Energy: -2.462398652364214
Energy: -2.4427142055362867
Energy: -2.3977781644872906
Energy: -2.443575485192468
Energy: -2.9874506453120735
Energy: -2.379075539370635
Energy: -1.9379460668057225
Energy: -2.4988168689140626
Energy: -2.48562280043459
Energy: -2.6863279942394414
Energy: -0.15738118104165225
Energy: -2.6543401999426024

minimum gb energy = -3.6937061460000975 eV
minimum distance =  2.33383544234283 Angstroms
sigma value = 25


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

Energy: -3.4234334230119505
Energy: -2.991418651268436
Energy: -2.0002519896704074
Energy: -2.991418651268436
Energy: -3.2349581604463773
Energy: -3.228317212472421
Energy: -3.1246369565634486
Energy: -3.228317212472421
Energy: -2.9089705048637913
Energy: -3.20538763347691
Energy: -3.3934793296655275
Energy: -3.20538763347844
Energy: -3.421616576464197
Energy: -2.582540441144727
Energy: -3.403879174586162
Energy: -2.5825404354349986
Energy: -4.769424791997627
Energy: -3.4219873309716267
Energy: -0.6171379995504469
Energy: -3.3661690587136985
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Energy: -2.4773577594600993
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Energy: -3.189711257212999
Energy: -0.9412849883433961
Energy: -2.6596385186874985
Energy: -0.9412849872864744
Energy: -2.6872810417823567
Energy: -2.4596959583517526
Energy: -0.9739115634673449
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Energy: -0.7904551509300511
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Energy: -3.044415038140187
Energy: -2.729403793528574
Energy: -1.1618493479750158
Energy: -3.102900957383025
Energy: -2.254234714770656
Energy: -2.9625621231019585
Energy: -2.9201132253795823
Energy: -3.344770638883869
Energy: -3.6630634138288256
Energy: -3.3442983893550218
Energy: -3.762289338017466
Energy: -3.0443183328986043
Energy: -3.234237326899769
Energy: -3.0443183323143432
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Energy: -3.373260020858977
Energy: -3.1551737086361396
Energy: -3.373260086908641
Energy: -1.2316673521564878
Energy: -3.5297534735343667
Energy: -3.7129238269873728
Energy: -3.529753473506857
Energy: -3.444851679773423
Energy: -3.1980029162987194
Energy: -4.471564672291368
Energy: -3.1980029282994122
Energy: -3.5221304775099176
Energy: -3.1598622204376547
Energy: -0.5389035503112518
Energy: -3.1598622203688307
Energy: -3.0718009608171157
Energy: -3.512103591132664
Energy: -2.847077064404136
Energy: -3.5121035948570514
Energy: -3.0352496133241744
Energy: -3.6903440226264093
Energy: -3.846961511356109
Energy: -3.690344021294189
Energy: -3.698741688663916
Energy: -2.626460644510721
Energy: -3.2890515030800636
Energy: -2.6263842829579573
Energy: -3.7431201218452554
Energy: -3.0422214718633507
Energy: -0.855383428758645
Energy: -3.04222147181748
Energy: -3.463710413580407
Energy: -2.6601970904791283
Energy: -2.331375851794305
Energy: -2.6601917607900174
Energy: -0.8742619617466185
Energy: -2.8603700642840995
Energy: -3.3221673459423493
Energy: -2.860349416443237
Energy: -0.9443837714747335
Energy: -2.760381654456838
Energy: -3.79278154884089
Energy: -3.0166829540371927

minimum gb energy = -4.769424791997627 eV
minimum distance =  2.32448695152268 Angstroms
sigma value = 41


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

Energy: -4.32959425732664
Energy: -4.143336679732983
Energy: -2.441636582708379
Energy: -4.1433366804076295
Energy: -4.396534904438363
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Energy: -3.467740885182704
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Energy: -4.318197192986761
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Energy: -3.6298745095631597
Energy: -3.8982815581382453
Energy: -3.6298745095631597
Energy: -3.6034807277695413
Energy: -2.515690938830062
Energy: -3.9237081687876567
Energy: -2.5156909388288073
Energy: -0.7297283172432301
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Energy: -3.986643253923374
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Energy: -2.7866768205225907
Energy: -3.432517425346384
Energy: -2.7866768205138093
Energy: -3.550556009625533
Energy: -1.9513319046800426
Energy: -2.545282770636669
Energy: -1.951331927618767
Energy: -3.8159393761255167
Energy: -3.198789625767496
Energy: -4.0089360297536745
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Energy: -3.564845467718195
Energy: -4.509461369498676
Energy: -2.7609920541553072
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Energy: -2.7609920541678528
Energy: -3.581122752368228
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Energy: -2.1406188976969265
Energy: -3.2895951245417367
Energy: -3.0159911395340435
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Energy: -3.3178806064589317
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Energy: -4.124698372238402
Energy: -3.8629022253335017
Energy: -3.8889854542668805
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Energy: -2.7107012632555683
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Energy: -4.193823672848674
Energy: -3.996371344290928
Energy: -3.499232590591369
Energy: -3.9963713442946918
Energy: -2.042892648380275
Energy: -3.767948456986676
Energy: -3.983000183034924
Energy: -3.7679484570017303
Energy: -2.9270838444887306
Energy: -3.8740005437677367
Energy: -3.790204079027948
Energy: -3.8740005438429512
Energy: -3.822109442112631
Energy: -3.872311340460634
Energy: -0.653751754714167
Energy: -3.872311340460634
Energy: -4.443261144569545
Energy: -3.114136977423853
Energy: -0.8726702901690727
Energy: -3.114136976260172
Energy: -0.6786042958139604
Energy: -3.5495921462636724
Energy: -3.835697448862332
Energy: -3.5495921507603847
Energy: -0.735841484980172
Energy: -2.8204401837740005
Energy: -4.699705277102903
Energy: -2.8204401837852915
Energy: -2.939510474606798
Energy: -3.313252425903539
Energy: -2.978991309205128
Energy: -3.3132524981694136
Energy: -4.528265394745268
Energy: -3.279486471356066
Energy: -1.1222802275815864
Energy: -3.2794864945857247

minimum gb energy = -4.699705277102903 eV
minimum distance =  2.30913156608959 Angstroms
sigma value = 15


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

Energy: -5.017559176794733
Energy: -4.452714791119008
Energy: -2.4857929746965057
Energy: -4.452714791906171
Energy: -3.7672503265049047
Energy: -3.6911279320536106
Energy: -4.972738752699934
Energy: -3.6911279321513355
Energy: -2.4227759515106615
Energy: -4.33674915656839
Energy: -4.736954936671478
Energy: -4.336749156569454
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Energy: -3.8322201810340815
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Energy: -3.7708068271394555
Energy: -4.427974882883084
Energy: -4.256782267316369
Energy: -4.427974882490059
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Energy: -0.8632859614349084
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Energy: -4.403954945161115
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Energy: -4.56168688437802
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Energy: -4.260709040820576
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Energy: -4.660106519732005
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Energy: -3.720065639516626
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Energy: -4.2706722390595475
Energy: -4.246791111136457
Energy: -4.270672239057422
Energy: -3.3409445714266672
Energy: -4.5113385159287445
Energy: -5.1774579569766646
Energy: -4.511338741369572
Energy: -4.899914232272613
Energy: -3.620488494645711
Energy: -0.7999375217341327
Energy: -3.6204884945851816
Energy: -4.728058583640162
Energy: -2.448770942592564
Energy: -0.9781662407015993
Energy: -2.4487709425829998
Energy: -2.6268310416402403
Energy: -3.6734265169052427
Energy: -3.7875167181648797
Energy: -3.673426516896741

minimum gb energy = -5.25359951355263 eV
minimum distance =  2.30835958475366 Angstroms
sigma value = 85


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

Energy: -2.7916953975663796
Energy: -2.521262817227234
Energy: -2.8633352436550035
Energy: -2.521262817309247
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Energy: -2.4741435012212016
Energy: -2.125901782657248

minimum gb energy = -3.740854417613896 eV
minimum distance =  2.30271993905273 Angstroms
sigma value = 113


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

Energy: 0.014960469658069138
Energy: 0.016208709977089716
Energy: -4.8223278791524
Energy: 0.016208709977089716
Energy: -0.27601007016633683
Energy: 0.30775788835430223
Energy: -0.2760100701656676
Energy: 0.30775788835430223
Energy: -5.524299308246025
Energy: 0.016208709977089716
Energy: 0.014960469658069138
Energy: 0.016208709977089716
Energy: -0.2760100701656676
Energy: 0.30775788835430223
Energy: -0.27601007016633683
Energy: 0.30775788835430223
Energy: 0.014960469658069138
Energy: 0.016208709977089716
Energy: -4.82232787915311
Energy: 0.016208709977089716
Energy: -0.2760100701677539
Energy: 0.30775788835430223
Energy: -0.2760100701656676
Energy: 0.30775788835430223

minimum gb energy = -5.524299308246025 eV
minimum distance =  2.46486154898278 Angstroms
sigma value = 1