Model name: model_name=EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000
a1: a1=[-1, 1, 0]
a2: a2=[0, 0, 1]
a3: a3=[1, 1, 0]
Species: species=Fe
Lattice type: short_name=bcc
Lattice constant (meters) and cohesive energy (J): a=2.8169555217027673
cohesive_energy=3.976967959450982
mass=55.845
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=180.0
Max. denominator: max_denominator=8
Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[2.9782701231762597e-19, 3.64914954513108e-19, 4.0801831249761e-19, 4.432037135568839e-19, 4.7581441676532e-19, 5.04294708611304e-19, 5.2637110045119e-19, 5.440687435503539e-19, 5.595185328320159e-19, 5.73253993115298e-19, 5.85614785846608e-19, 5.96455112952252e-19, 6.057124895435039e-19, 6.1355834852020195e-19, 6.20189757608328e-19, 6.25686825639582e-19, 6.300287243177219e-19, 6.3317219487363e-19, 6.351556895465219e-19, 6.36157049942772e-19, 6.365704115143439e-19, 6.36823555422516e-19, 6.370350427382039e-19, 6.371311733362439e-19, 6.36988579615818e-19, 6.36487098329376e-19, 6.355770620012639e-19, 6.34369020819228e-19, 6.332314754090879e-19, 6.328004898945419e-19, 6.33350036480004e-19, 6.3334843430337e-19, 6.261514568634419e-19, 5.93008831012518e-19, 4.89348002792718e-19, 2.18113918246224e-19, -4.22042164575012e-19, -1.8377927297960397e-18, -4.83951871889406e-18, -1.103550426319788e-17, -2.36314644808464e-17, -4.90878081478188e-17, -1.0060515694343519e-16, -2.05820416933542e-16, -4.2461686242585e-16, -8.9184361243293e-16, -1.926617402385e-15, -4.33170883474776e-15]
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: 0.012629314639721737
Energy: -2.4114091237661537
Energy: -1.8068352450788587
Energy: -2.4411986267358525
Energy: -1.830127915452076
Energy: -1.7899592891811056
Energy: -2.4129125637482156
Energy: -2.450936470506943
Energy: -1.8012740750770257
Energy: -1.7879657024099351
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Energy: -2.4538154706857465
Energy: -1.805584506235084
Energy: -1.7521637467985554
Energy: -1.772467884137279
Energy: -2.412491506763561
Energy: -1.9634829805138947
Energy: -1.8155108969500318
Energy: -2.461771870460143
Energy: -1.7773906081729802
Energy: -2.391831088573258
Energy: -1.9112266129890418
Energy: -1.8544874926115078
Energy: -1.7291774433140308
Energy: -1.9670281815127035
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Energy: -1.835342128955248
Energy: -1.8221963464415258
Energy: -1.798134992009054
Energy: -1.82191219556683
Energy: -1.7805439532547644
Energy: -1.7967541896514982
Energy: -1.8071362048719324

minimum gb energy = -2.461771870460143 eV
minimum distance =  2.38853722935421 Angstroms
sigma value = 1


========================================
theta = 20.049975724151484
========================================

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Energy: -0.7579705266593125
Energy: -0.7963878091787409
Energy: -1.7494547787133141
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Energy: -1.9888954449364686
Energy: -1.4093840271525546
Energy: -2.0733108073814766
Energy: -0.938665205374181

minimum gb energy = -2.2674122644265924 eV
minimum distance =  2.25498327042902 Angstroms
sigma value = 33


========================================
theta = 22.84350731792459
========================================

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Energy: -0.7858145308308444

minimum gb energy = -2.0723367415868386 eV
minimum distance =  2.22078838197513 Angstroms
sigma value = 51


========================================
theta = 26.525352016609688
========================================

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Energy: -0.7502516466746441
Energy: -1.157108040467343
Energy: -1.3477007297627301
Energy: -1.2106601311975762
Energy: -1.2997724646076798
Energy: -1.279497957786696
Energy: -1.1956936605270747
Energy: -1.0726826950404809
Energy: -1.5895019803952672
Energy: -1.2142701509595464
Energy: -1.0525318307024059
Energy: -1.1420126901154173
Energy: -1.2973178098104252
Energy: -1.4140738638196575

minimum gb energy = -2.084399442301112 eV
minimum distance =  2.29555682171557 Angstroms
sigma value = 19


========================================
theta = 31.586338096527925
========================================

Energy: -1.461422321687201
Energy: -0.46653200625266567
Energy: -0.9099982110257899
Energy: -1.0044539202631886
Energy: -0.31226618995882033
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Energy: -0.7590029704622552
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Energy: -0.9263583536029859
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Energy: -0.911915346537877
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Energy: -0.9105915337540497
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Energy: -1.2257615707710914
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Energy: -0.37992678783767275
Energy: -0.9788472275019728
Energy: -0.3795776854602375
Energy: -0.7222930625519545
Energy: -1.2913188935353221
Energy: -0.3448076068056019
Energy: -0.39138792539483996
Energy: -0.9704952422750796
Energy: -0.3499795597016001
Energy: -0.2825561509199858
Energy: -1.1858889993321087
Energy: -0.8936886614052246
Energy: -1.07171676056557
Energy: -1.0167405117930446
Energy: -0.410688456558641
Energy: -1.0628190528745176
Energy: -0.9915224116555537
Energy: -0.907867824309437
Energy: -0.8376044420266842
Energy: -1.2474784331743236
Energy: -0.9282320039537092
Energy: -0.908819319083673
Energy: -0.9329810135670352
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Energy: -0.9101985104095135
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Energy: -1.2329831155875628
Energy: -1.0269442736888392
Energy: -1.0051480297168838
Energy: -1.0111385612242108
Energy: -0.3199791347623547
Energy: -1.0515588654016612
Energy: -1.163862776514647
Energy: -0.4068442299434838
Energy: -0.9411474192501813
Energy: -0.9861506314613835
Energy: -0.4030000915143103
Energy: -0.4819326339741786
Energy: -1.1303720765961207
Energy: -0.9427364261818769
Energy: -0.3638516217987553
Energy: -1.0367487705669476
Energy: -0.39094699450690346
Energy: -0.8090870428991072
Energy: -1.1434219418380562
Energy: -0.9767941503381443
Energy: -1.025591175941007
Energy: -1.0088640930554196
Energy: -0.9097524819687679
Energy: -1.0667612074743642
Energy: -1.3555342165529745
Energy: -0.9337150878335897
Energy: -0.4136103532148007
Energy: -1.0457635863918808
Energy: -0.5527897174888333
Energy: -1.2145293717318133

minimum gb energy = -1.461422321687201 eV
minimum distance =  2.2903946923414 Angstroms
sigma value = 27


========================================
theta = 38.94244126898138
========================================

Energy: -2.1029203222105433
Energy: -2.5647669624189318
Energy: -1.5214200713230812
Energy: -1.4692009311398984
Energy: -1.0976622478479525
Energy: -2.5844796307825275
Energy: -2.3526163682937065
Energy: -1.6052761093203018
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Energy: -1.3777321491860177
Energy: -1.3453866734960982
Energy: -1.3317114749886252
Energy: -1.5568645877725662
Energy: -1.01244576918061
Energy: -1.3986085487556672
Energy: -1.5087672032977704
Energy: -1.538865751005048
Energy: -1.359334186310673
Energy: -1.828635462305031
Energy: -1.0909257465085145
Energy: -1.6343416922260459
Energy: -1.2182078732951596
Energy: -1.3747532194233054
Energy: -0.9113947801488008
Energy: -1.568459563423386
Energy: -1.5610017553080473
Energy: -1.1467013553885426
Energy: -1.2068747498027308
Energy: -1.401078291932419
Energy: -1.3016567049061718
Energy: -1.6529596808176124
Energy: -1.4295554956725471
Energy: -2.006781039128778
Energy: -1.2630768338420069
Energy: -2.2443349074687635
Energy: -1.493106676279658
Energy: -1.638158625042379
Energy: -0.9430113533260469
Energy: -2.6234016558441158
Energy: -2.6179664992961613
Energy: -1.4563971287979052
Energy: -1.1010601667719473
Energy: -1.466319762062558
Energy: -1.377901450303055
Energy: -1.568881080726454
Energy: -1.289197060959067
Energy: -2.18384249175803
Energy: -1.5115317036990963
Energy: -1.458296746717546
Energy: -1.677281562915618
Energy: -0.7372006806660196
Energy: -0.7882564445260752
Energy: -1.5236986253908902
Energy: -1.176261922707556
Energy: -1.6660958409867301
Energy: -1.4924702337040714
Energy: -0.9237661974409138
Energy: -1.2433142570795692
Energy: -1.3945074979846814
Energy: -1.3104105128414918
Energy: -1.3936325038070017
Energy: -1.3713485640020702
Energy: -1.4906084578314494
Energy: -1.4403819134112235
Energy: -1.0594186085250636
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Energy: -2.355134229240774
Energy: -2.1140954541082
Energy: -1.4413497189505127
Energy: -1.4321681411989844
Energy: -1.3565336592195025
Energy: -1.34960664387663

minimum gb energy = -2.6234016558441158 eV
minimum distance =  2.30621171414684 Angstroms
sigma value = 9


========================================
theta = 44.00342734889962
========================================

Energy: -1.2790162062453518
Energy: -1.0481436829617932
Energy: -1.059196033708773
Energy: -1.9259582495970842
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Energy: -1.6446320084970152
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Energy: -1.106226411500516
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Energy: -1.7026773216952356
Energy: -1.1322351865316935
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Energy: -0.9475511694795337
Energy: -1.424513827495903
Energy: -1.5643908034410012
Energy: -1.0530395928512004
Energy: -1.517995717328719

minimum gb energy = -2.372614447912942 eV
minimum distance =  2.21206413806002 Angstroms
sigma value = 57


========================================
theta = 50.47880364135782
========================================

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Energy: -0.49918912644032465
Energy: -0.7270596967336194
Energy: -1.0212888299765075
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Energy: -0.6375642834772495
Energy: -0.851391583346436
Energy: -1.1149007605623398
Energy: -0.7155957010453741
Energy: -0.7509536550240303
Energy: -0.9767554996698907
Energy: -0.7183109630605669
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Energy: -0.736543328972331
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Energy: -0.9951912917055661
Energy: -0.7114807936100999
Energy: -0.781508934682455
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Energy: -0.607043333876863
Energy: -0.6896492380349475
Energy: -0.7620785961852098
Energy: -0.9232058112749014

minimum gb energy = -1.301702293214405 eV
minimum distance =  2.23853115875274 Angstroms
sigma value = 11


========================================
theta = 55.8767054592047
========================================

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Energy: -2.327027228957311
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Energy: -1.9840997684687034
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Energy: -2.856839568652019
Energy: -2.36991215250643
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Energy: -2.4707155330432475
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Energy: -2.897250704239149
Energy: -2.511523119964005
Energy: -1.3970927194883302
Energy: -2.4752984821793342
Energy: -2.354750464483436
Energy: -2.1519767976348048
Energy: -2.353781852758167
Energy: -2.4891891437900653
Energy: -2.119347812571619
Energy: -1.9373024803836352
Energy: -2.525148755179633
Energy: -2.48791834468576
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Energy: -2.152223135331638
Energy: -2.133219091877883
Energy: -2.512085112751676
Energy: -2.5674685098009027
Energy: -2.460299450336571

minimum gb energy = -2.947614120429525 eV
minimum distance =  2.25823793916993 Angstroms
sigma value = 41


========================================
theta = 58.99241699313286
========================================

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Energy: -0.9980277093097726
Energy: -0.9508379973046837
Energy: -0.9698386124450116
Energy: -0.9871374161494716

minimum gb energy = -1.5578382562264512 eV
minimum distance =  2.2945330212827 Angstroms
sigma value = 33


========================================
theta = 62.439396894736774
========================================

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minimum gb energy = -2.6693665577759544 eV
minimum distance =  2.28038429361663 Angstroms
sigma value = 67


========================================
theta = 70.52877936550931
========================================

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Energy: -2.9861904097400767

minimum gb energy = -3.472687549773622 eV
minimum distance =  2.36735147749991 Angstroms
sigma value = 3


========================================
theta = 77.88488253796277
========================================

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Energy: -1.7630322777039262

minimum gb energy = -3.307512613743221 eV
minimum distance =  2.26385597053129 Angstroms
sigma value = 81


========================================
theta = 80.63108442154517
========================================

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Energy: -2.156471901972457
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Energy: -1.6275212761920876
Energy: -1.645777937920662
Energy: -2.3171829234799883
Energy: -2.314243587435829
Energy: -2.3675546486169115
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Energy: -2.0648713364878915
Energy: -2.2827243517382096
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Energy: -1.6535834094857083
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Energy: -2.03003431521306
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Energy: -1.071004197867857
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Energy: -1.2192295918832383
Energy: -2.177396181036872
Energy: -1.3433027270149511
Energy: -1.6271255572833023
Energy: -1.9345003724042635
Energy: -1.7538477780272708
Energy: -1.3799484256998285
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Energy: -1.7813984599789046
Energy: -1.5097217430794394
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Energy: -1.3686999507501498
Energy: -1.4665445118289322
Energy: -2.149504300756987
Energy: -1.4891979582820891
Energy: -1.2375683729166334
Energy: -1.0666581358936367
Energy: -1.2213320720583702
Energy: -1.709941453796545
Energy: -1.290051908796089
Energy: -1.7293134153556822
Energy: -0.8622502485027035
Energy: -0.9960162039926196
Energy: -1.3646296811810623
Energy: -0.7990151561268269
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Energy: -1.299830323576347
Energy: -1.4858720930047078
Energy: -1.8485072143925907
Energy: -1.811442213808275
Energy: -1.3739361889019723
Energy: -1.5028973662018204
Energy: -1.2658490788076766
Energy: -1.9231747813898616
Energy: -1.7661383393910821
Energy: -1.5891876981181552
Energy: -1.1387232185725265
Energy: -1.9082968987798519
Energy: -1.6458693894503944
Energy: -1.4781130100882114
Energy: -1.7983894775426768
Energy: -1.4391736885889852
Energy: -1.1427306915780417
Energy: -1.6315002584222829
Energy: -1.8801178791282551
Energy: -2.1900521050819295
Energy: -1.9952764080162233
Energy: -2.0751934276943773
Energy: -0.8940403698189499
Energy: -1.3958674386744074
Energy: -1.584171220171419
Energy: -1.6489646483553835
Energy: -2.096564514356943
Energy: -1.6070460990407542
Energy: -0.9356333039258098
Energy: -1.619907598852799
Energy: -1.759679098014737
Energy: -1.8663396839234494
Energy: -2.1950561112863243
Energy: -2.1743988764394317
Energy: -1.1484195730410554
Energy: -2.233651537743688
Energy: -1.6465324541272581
Energy: -2.327046549044674
Energy: -2.2261926826991187
Energy: -2.2379586845863164
Energy: -0.911219846608952

minimum gb energy = -3.404009523808722 eV
minimum distance =  2.26591651697717 Angstroms
sigma value = 43


========================================
theta = 82.945868617881
========================================

Energy: -1.0288760218386186
Energy: -0.9566452610934258
Energy: -1.5732678199517387
Energy: -1.5706879480154838
Energy: -1.611055620712863
Energy: -0.26276116416438905
Energy: -1.6377476383167386
Energy: -1.617445487033707
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Energy: -1.5948494861791078
Energy: -1.5766742435160466
Energy: -0.4565988861022828
Energy: -1.6580171181337928
Energy: -1.598169737662859
Energy: -1.572481973195248
Energy: -1.5812618148447155
Energy: -1.624162524822436
Energy: -1.2393124970744325
Energy: -1.2828855726285382
Energy: -1.4840192544323842
Energy: -1.5768913533955442
Energy: -1.5559965769230513
Energy: -1.5811312019846873
Energy: -0.9253491618058137
Energy: -1.3241964813064468
Energy: -1.1382413100923223
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Energy: -1.210437216374505
Energy: -0.8795763502201837
Energy: -1.5527960608368674
Energy: -1.095716654037053
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Energy: -1.657001967231217
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Energy: -0.6829447330743509
Energy: -1.1847375337829806
Energy: -1.5623416636434917
Energy: -1.2225249524714732
Energy: -0.678714317983942
Energy: -1.772887387508262
Energy: -0.47920762025178265
Energy: -1.5515054509053734
Energy: -1.2692689929328769
Energy: -0.3672102886669322
Energy: -0.8000661406898328
Energy: -1.539557923810117
Energy: -0.5381793015287352
Energy: -0.6726269549670373
Energy: -1.8445462841203368
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Energy: -1.2306275024715758
Energy: -0.9682119953604299
Energy: -0.7762215156933252
Energy: -0.9918242213600018
Energy: -1.1824235364659532
Energy: -0.4958163965842946
Energy: -1.2048975308690693
Energy: -1.236359564522903
Energy: -1.1255805550255746
Energy: -0.6219379611378422
Energy: -1.2495226881620776
Energy: -0.771940480090319
Energy: -1.1951761334607902
Energy: -1.2829505717196066
Energy: -1.1286290084693662
Energy: -0.3988872770089342
Energy: -0.9944404888698914
Energy: -0.4062503190486246
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Energy: -0.31500393876417415
Energy: -0.9270025756410726
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Energy: -1.2798279399651382
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Energy: -1.1760578434703153
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Energy: -1.157796214961581
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Energy: -1.7288228367014749
Energy: -1.5977946664663099
Energy: -1.2843940510145624
Energy: -0.3978449684503063
Energy: -1.3046240211235163
Energy: -1.5665048695630064
Energy: -1.671584725414308
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Energy: -1.6527336366259084
Energy: -1.585171008871162
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Energy: -1.6482722516253394
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Energy: -1.1778859489743132
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Energy: -1.534023942145392
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Energy: -1.5404244306970567
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Energy: -1.167162296346959
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Energy: -1.2087566085651844
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Energy: -1.6421625195434084
Energy: -1.577333907638339
Energy: -1.1632564732913562
Energy: -1.0502481985082643
Energy: -1.214076428230236
Energy: -1.1895562134810875
Energy: -1.6559587426579643
Energy: -1.1683881328381867
Energy: -1.0040551098076025
Energy: -1.1843446487331384
Energy: -1.2645493068732385
Energy: -1.5673179586716288
Energy: -1.6892850792024405
Energy: -1.093005620150278
Energy: -0.866130485122791
Energy: -0.8656693327886409
Energy: -0.6101320184429694
Energy: -1.1823892376972516
Energy: -1.9397035207081796
Energy: -0.7842483292422889
Energy: -0.5905299850627724
Energy: -1.1872321719999885
Energy: -1.1936896791709204
Energy: -0.6909873159579658
Energy: -1.1057702265349785
Energy: -1.1230441810767597
Energy: -1.1180397188617002
Energy: -1.1536772723651871
Energy: -0.40841943237331635
Energy: -0.9177484371967364
Energy: -1.1976545981028917
Energy: -1.0881463311524158
Energy: -1.256083305935524
Energy: -1.1736254376135136
Energy: -0.6230616488612246
Energy: -1.0598851958190882
Energy: -0.745367323590281
Energy: -0.3916341582238615
Energy: -0.6996632758902354
Energy: -1.2226622429081326
Energy: -0.7141566469554801
Energy: -0.658063015829553
Energy: -1.5381333710209268
Energy: -1.6463964808692995
Energy: -1.202677260665138
Energy: -1.6607812693904584
Energy: -1.5664900836501443
Energy: -0.4139367139631208
Energy: -1.68784938573216
Energy: -0.6881136497365548
Energy: -1.569763096416423
Energy: -1.5799076760803423
Energy: -1.1683207418341386
Energy: -0.42809500786518007
Energy: -1.5713644746553872
Energy: -1.1982313242747105
Energy: -1.1425155625215802
Energy: -1.6721497731628094
Energy: -1.1571685218807688
Energy: -0.5808108844557558
Energy: -1.62584740672229
Energy: -1.2235003659573274
Energy: -1.6631395759335488
Energy: -1.5952876312044948
Energy: -1.564805635335223
Energy: -1.2648683960606364

minimum gb energy = -1.9397035207081796 eV
minimum distance =  2.26839842125415 Angstroms
sigma value = 57


========================================
theta = 86.6277133165661
========================================

Energy: -2.2166027300761524
Energy: -0.29082686678872816
Energy: -1.811644343346828
Energy: -1.8349056349287545
Energy: -1.8056498286249478
Energy: -0.15581542988788588
Energy: -1.3757941864358032
Energy: -1.8564754729458746
Energy: -1.8204011712145534
Energy: -1.8726725984612405
Energy: -1.9292158519568054
Energy: -0.3081750147645893
Energy: -1.2406535498925515
Energy: -1.7991977046026444
Energy: -1.8301924332933
Energy: -1.8545868546969486
Energy: -1.7927326113214215
Energy: -1.2487712196535896
Energy: -1.3301531794694463
Energy: -1.7906667068966762
Energy: -1.8456347905546104
Energy: -1.7850203809501146
Energy: -1.859630133034499
Energy: -1.7785878520689058
Energy: -2.4979652056602935
Energy: -1.1113490162509416
Energy: -1.6772033900374494
Energy: -1.8243877028227655
Energy: -1.0826402671948898
Energy: -1.8338238911992266
Energy: -1.3509088387409123
Energy: -1.3534039867144856
Energy: -1.1730929637385363
Energy: -1.842982906503914
Energy: -1.1609689735243802
Energy: -2.058956852492813
Energy: -1.240581667852731
Energy: -1.0698556988101766
Energy: -1.0723956441237275
Energy: -1.7651550340215405
Energy: -1.3197701229408954
Energy: -1.1546164366257543
Energy: -2.322406842927725
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Energy: -0.9669856098373453
Energy: -1.7901393545146032
Energy: -1.4729192373888196
Energy: -1.459563140726316
Energy: -2.025191561406683
Energy: -1.3779291007110637
Energy: -1.8891454104899277
Energy: -1.8733304093836551
Energy: -0.4153477096434331
Energy: -1.7308132308954658
Energy: -1.9826028668740996
Energy: -1.2475049349722487
Energy: -1.3469335076083802
Energy: -1.8660840938664467
Energy: -1.9177383407680992
Energy: -1.8188250940062964
Energy: -1.8540940789317888
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Energy: -1.8597867904002803
Energy: -1.9547958130061345
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Energy: -1.4295502477941415
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Energy: -1.816708915204612
Energy: -1.9441290609028343
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Energy: -0.2896885396176357
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Energy: -1.863088933846553
Energy: -1.9205300537756844
Energy: -2.103200892342651
Energy: -1.8128376829139121
Energy: -1.1951500307486536
Energy: -1.2218827303873632
Energy: -1.7903960445114322
Energy: -1.7819462438235134
Energy: -2.1016359810215985
Energy: -1.9612322912068525
Energy: -1.3186698336498919
Energy: -1.28003281862136
Energy: -1.8674113356699347
Energy: -1.8968043400455286
Energy: -2.027396440722379
Energy: -1.7645424155728908
Energy: -1.2965771785298412
Energy: -0.8910428719584226
Energy: -1.2429793145127985
Energy: -1.803804403047166
Energy: -1.8841850401446947
Energy: -1.171837337811183
Energy: -1.9366933825424824
Energy: -1.7599145356580321
Energy: -1.2963851144783025
Energy: -1.7932627727658128
Energy: -1.9259185418587779
Energy: -1.233996680132015
Energy: -1.2326905635410816
Energy: -1.1826111785802293
Energy: -1.2736119322997332
Energy: -1.7442430599350136
Energy: -1.94416888034231
Energy: -1.1332937743746756
Energy: -0.3698388762290768
Energy: -1.3351726869125222
Energy: -1.3573575237102566
Energy: -1.7932095569714275
Energy: -1.8406788967394414
Energy: -0.41886677297420327
Energy: -0.4609158921312539
Energy: -1.3407065761191013
Energy: -0.3986859126497319
Energy: -1.2503003276671232
Energy: -1.947279455454962
Energy: -0.6866291851457386
Energy: -1.2366267155513009
Energy: -1.777851201042858
Energy: -1.3079560031936892
Energy: -1.9074830243290322
Energy: -1.8257389669293773
Energy: -1.2272410624796208
Energy: -1.268697794949767
Energy: -1.79204287563253
Energy: -1.3046924422396062
Energy: -1.3322760552391943
Energy: -1.859164495871286
Energy: -1.4482403415662755
Energy: -1.208130039959013
Energy: -1.7107678924587166
Energy: -1.936693862040911
Energy: -1.5064144732029838
Energy: -0.9559882888445013
Energy: -1.2555200054946702
Energy: -1.7929151992204764
Energy: -1.814716996325019
Energy: -1.7812311263513838
Energy: -0.304665497274768

minimum gb energy = -2.4979652056602935 eV
minimum distance =  2.27346582171046 Angstroms
sigma value = 17


========================================
theta = 93.3722866834339
========================================

Energy: -0.1903211294582747
Energy: -0.5297039453768572
Energy: -1.6766605226083917
Energy: -1.602958149647735
Energy: -1.5014518869473032
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Energy: -0.9172206459503653
Energy: -1.586983230443649
Energy: -1.665871723816728
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Energy: -1.5041439429030836
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Energy: -1.605883491083111
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Energy: -1.5201767547167986
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Energy: -1.5696856565633464
Energy: -1.4179354180373307
Energy: -1.603165387516981
Energy: -1.4389999920617604
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Energy: -1.6520625589109772
Energy: -1.1011710707144506
Energy: -1.575189397713102
Energy: -1.6339955503295194
Energy: -1.142247208662919
Energy: -1.1705779549577595
Energy: -1.7250112706573228
Energy: -1.3661603384013787
Energy: -0.9492072476355721
Energy: -1.6681448173840339
Energy: -1.1180705563205742
Energy: -1.4533147960392752
Energy: -1.6490086054440776
Energy: -0.9090419429357185
Energy: -1.1149556955848945
Energy: -1.6472811872956483
Energy: -1.5647298463971175
Energy: -0.3656138132017425
Energy: -1.568159140705675
Energy: -0.984700133681609
Energy: -1.506360392636727
Energy: -1.7797346263603357
Energy: -1.5671186497579777
Energy: -0.9059724316915019
Energy: -1.4378769464845036
Energy: -1.3127904866519262
Energy: -1.587146622608002
Energy: -1.8555215908235667
Energy: -1.674883707955434
Energy: -0.7867199256536592
Energy: -1.626679123839337
Energy: -1.395014197812813
Energy: -1.6607814998103376
Energy: -1.6993076150333655
Energy: -1.8217475280306832
Energy: -1.4119263672932396
Energy: -1.587474181988205
Energy: -1.5729390556434941
Energy: -1.5700904760911096
Energy: -1.816552539112662
Energy: -1.4749250822440338
Energy: -1.1581928432396391
Energy: -1.5823525396222724
Energy: -1.0955019225712526
Energy: -1.6260365652383926
Energy: -1.9602479871444556
Energy: -1.1141177642149547
Energy: -1.4909781203036963
Energy: -1.6648586562096224
Energy: -1.4526961342576505
Energy: -1.5977339045053214
Energy: -1.661960133643763
Energy: -1.0961172824488474
Energy: -0.9983649636403771
Energy: -1.3870514087676857
Energy: -1.4637874782714348
Energy: -1.6328777657636948
Energy: -1.7233797883166995
Energy: -1.4695605223762975
Energy: -1.14672466977801
Energy: -1.6786390908472568
Energy: -1.1615297253817585
Energy: -1.5454840778286256
Energy: -2.0871602006350107
Energy: -0.9080184672514664
Energy: -1.5279634108159554
Energy: -1.6146503592998185
Energy: -1.1823110801774892
Energy: -0.32066572563343954

minimum gb energy = -2.0871602006350107 eV
minimum distance =  2.27539576953736 Angstroms
sigma value = 17


========================================
theta = 97.054131382119
========================================

Energy: -1.537077101419211
Energy: -1.3286746315287465
Energy: -1.974660531363343
Energy: -2.0153227386818524
Energy: -1.971139889583137
Energy: -0.6005004044244776
Energy: -1.8689228741998791
Energy: -1.8209015090193947
Energy: -1.979081228976848
Energy: -1.8311442735393015
Energy: -1.974568299662374
Energy: -1.3749515858402075
Energy: -2.098322525840543
Energy: -1.4680110547047966
Energy: -1.9977787266565612
Energy: -1.9748393541375162
Energy: -1.8558578299592132
Energy: -1.5988866547502458
Energy: -1.3305447466450648
Energy: -1.5057847914151323
Energy: -1.9707209006964306
Energy: -1.989200524567051
Energy: -1.8594404482071083
Energy: -1.1136607963903358
Energy: -1.7053373727459096
Energy: -1.4815841290032057
Energy: -1.2228584227821855
Energy: -1.6175876695621771
Energy: -1.5121786688111474
Energy: -1.3144754154810976
Energy: -2.015337780729187
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minimum gb energy = -2.2474823350016733 eV
minimum distance =  2.23869172742007 Angstroms
sigma value = 57


========================================
theta = 99.36891557845483
========================================

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minimum gb energy = -2.9849727957572294 eV
minimum distance =  2.26861597854213 Angstroms
sigma value = 43


========================================
theta = 102.11511746203723
========================================

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Energy: -1.2535616175599715
Energy: -1.298945094553385
Energy: -1.223693592510533
Energy: -1.2190662087316948
Energy: -1.3138192105512962
Energy: -1.280147069292834
Energy: -1.2826775572060098
Energy: -1.2740590138440926
Energy: -1.148508033913872
Energy: -1.2619018092054808
Energy: -1.1123508112280414
Energy: -1.5390370712847892
Energy: -0.9305411029507482
Energy: -1.1514365032715193
Energy: -1.0973902329180711
Energy: -1.346187545417305
Energy: -1.3030995076997909

minimum gb energy = -1.9109132465953529 eV
minimum distance =  2.28923429585311 Angstroms
sigma value = 81


========================================
theta = 109.47122063449069
========================================

Energy: -2.3972285673955938
Energy: -0.9458595515692967
Energy: -1.0172737586766476
Energy: -0.9727998831138073
Energy: -1.1736892172817284
Energy: -1.547142939364936
Energy: -1.0101027035196861
Energy: -1.0817855936116354
Energy: -1.3661927260774205
Energy: -1.4362716974204701
Energy: -1.5521907679431903
Energy: -1.1231066523876245
Energy: -1.740887731728619
Energy: -1.0636763030704064
Energy: -1.356699036609477
Energy: -1.4261343523993535
Energy: -1.360951881161585
Energy: -2.038281930454778
Energy: -1.0051022808625845
Energy: -1.3050576400402594
Energy: -1.4701150522085173
Energy: -1.5254071676834804
Energy: -1.0608387273015762
Energy: -1.14208084022042
Energy: -1.7520160789082504
Energy: -1.658223956470274
Energy: -1.1412977203030248
Energy: -1.026993550203795
Energy: -1.1626731268773325
Energy: -1.269469261806155
Energy: -1.0743023738865143
Energy: -1.4846849025677444
Energy: -2.7587790282001796
Energy: -2.3796631729167856
Energy: -1.2586530031758179
Energy: -1.330290660093427
Energy: -1.4284070815493832
Energy: -1.447395944364179
Energy: -1.2699955868435444
Energy: -1.684327520837682
Energy: -1.419698115914173
Energy: -1.3822842229765553
Energy: -1.4898552057302676
Energy: -1.200555239742922
Energy: -1.13319761528836
Energy: -1.2595449395406286
Energy: -1.061915962832783
Energy: -1.3380331040575257
Energy: -1.444584101189269
Energy: -1.5432893929523468
Energy: -1.1214749197949934
Energy: -1.3700161326385538
Energy: -1.234925124508722
Energy: -1.4953075532487783
Energy: -0.94453305732329
Energy: -1.7524740866683866
Energy: -1.1282530143760874
Energy: -0.9692717508430446
Energy: -1.2379484066175666
Energy: -1.1693267866740014

minimum gb energy = -2.7587790282001796 eV
minimum distance =  2.35683452546121 Angstroms
sigma value = 3


========================================
theta = 117.56060310526324
========================================

Energy: -1.4789046563292705
Energy: -1.265519735155998
Energy: -0.9845250042485099
Energy: -1.3482940871016573
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Energy: -1.6240715636114582
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Energy: -0.8450702910251632
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Energy: -2.533944834419044
Energy: -1.0452456519449935
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Energy: -2.4143431239023823
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Energy: -1.105565176552683
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Energy: -2.3378258498038043
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Energy: -2.746228668127259
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Energy: -2.514708204902911
Energy: -2.5085710694643883
Energy: -1.6226093160567712
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Energy: -0.899034795218704
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Energy: -2.4472107700831303
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Energy: -0.7818058693800746
Energy: -1.1032241655360762
Energy: -1.3423735054491612
Energy: -1.294767331827945
Energy: -1.352705051366742

minimum gb energy = -2.866649942856827 eV
minimum distance =  2.22580376311308 Angstroms
sigma value = 67


========================================
theta = 121.00758300686714
========================================

Energy: -1.8528116157304515
Energy: -1.8606325687766962
Energy: -2.447105144840867
Energy: -2.1139084185716337
Energy: -1.7308800630113415
Energy: -2.7914259426989476
Energy: -2.1691908800685167
Energy: -2.3132302637062794
Energy: -2.292942039803052
Energy: -2.3485991266427613
Energy: -2.205308981301392
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Energy: -2.471554158655412
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Energy: -2.591630498345029
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Energy: -2.7734628833059065
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Energy: -2.6158650339292957
Energy: -2.6180586555810663
Energy: -1.798220076001273
Energy: -1.9713317266505888
Energy: -3.1953896322062043
Energy: -2.3471772205712123
Energy: -2.4959875738714628
Energy: -2.4668268858839375
Energy: -2.439443103490028
Energy: -2.19222193080934
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Energy: -1.9615414810153466
Energy: -2.2652126015344174
Energy: -1.702689834933466
Energy: -2.5158640273677557
Energy: -2.28614460290506

minimum gb energy = -3.4153491305272863 eV
minimum distance =  2.24232251590129 Angstroms
sigma value = 33


========================================
theta = 124.1232945407953
========================================

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Energy: -1.850010754566893
Energy: -2.7145582693602446
Energy: -2.0846460612661137
Energy: -2.0648046124750383
Energy: -1.3724038349180046
Energy: -1.3589943109568927
Energy: -2.0832130565642073
Energy: -2.0850246192318163
Energy: -1.7639009243600559
Energy: -2.4455027471669677
Energy: -2.572973882673547
Energy: -2.4982703839122404
Energy: -2.8947666350988457
Energy: -2.211832524969197
Energy: -1.7293487699850874
Energy: -2.7780857033209934
Energy: -2.611314836649492
Energy: -1.5422004485334335
Energy: -1.882357090365338
Energy: -1.9935011728463543
Energy: -2.4676826458541568
Energy: -1.5928166639925576
Energy: -2.25648251559668
Energy: -2.0449300766341363
Energy: -1.4405160324344175
Energy: -2.503124516261377
Energy: -2.5572361802812913
Energy: -2.4186429695530784
Energy: -1.1349579516239565
Energy: -1.8249118172948238
Energy: -2.918542461783545
Energy: -2.7097608362454606
Energy: -2.5176081893295947
Energy: -2.476224842766151
Energy: -2.422527335043529
Energy: -0.9777241186189658
Energy: -2.8700457343760473
Energy: -2.6560854440996318
Energy: -2.6576658298878075
Energy: -2.938382031817448
Energy: -2.4267938432856146
Energy: -2.3309433796107353
Energy: -2.620803051909439
Energy: -2.448731791953063
Energy: -2.1893379397844077
Energy: -1.7970100991900104
Energy: -2.3992682546293382
Energy: -2.196471489800461
Energy: -2.2321293938736644
Energy: -2.4917598603133544
Energy: -1.6283289593430699
Energy: -2.282758842729524
Energy: -1.0009881534663285
Energy: -1.796009670051038
Energy: -2.4896903716600765
Energy: -1.6004431605063085

minimum gb energy = -3.093105623120836 eV
minimum distance =  2.24902515783971 Angstroms
sigma value = 41


========================================
theta = 129.5211963586422
========================================

Energy: -0.3168501045794332
Energy: -1.1096099833716302
Energy: -2.2850183368730503
Energy: -2.4525674931130514
Energy: -2.285677202634575
Energy: -1.424810087672691
Energy: -1.3845917574587252
Energy: -2.639851058395519
Energy: -2.7022581892018525
Energy: -2.5748515309792266
Energy: -2.688972845373585
Energy: -2.2674625856114754
Energy: -2.6915754837843324
Energy: -2.6468005078511454
Energy: -2.767814663406351
Energy: -4.031455866216074
Energy: -2.5462783697015983
Energy: -2.346150868735869
Energy: -2.797347976032567
Energy: -2.391484432242913
Energy: -2.5799251982185853
Energy: -2.6300857873221037
Energy: -2.8520202275038633
Energy: -2.386901882467313
Energy: -2.847005861154725
Energy: -2.3624470439045
Energy: -2.7279147122521676
Energy: -2.673886251865767
Energy: -2.749906507022346
Energy: -2.4818138356161388
Energy: -2.7646362373395097
Energy: -2.516660018372977
Energy: -2.2738058804134575
Energy: -2.998922089943594
Energy: -2.426761364496954
Energy: -2.425246196381077
Energy: -2.346716316253624
Energy: -2.2251595909175674
Energy: -2.2737341143878296
Energy: -2.2552274550152123
Energy: -2.6567255382347192
Energy: -2.0936420363046104
Energy: -1.1159881149759527
Energy: -2.7190241167307656
Energy: -2.402777528332179
Energy: -2.3330890569596687
Energy: -2.3267589826509583
Energy: -0.3347899093582064
Energy: -2.711377250473119
Energy: -2.6268428992536146
Energy: -2.7127036309781807
Energy: -3.837130485179168
Energy: -2.724469762107582
Energy: -2.4218958289997476
Energy: -2.6885044151521673
Energy: -2.6544019320041983
Energy: -2.611847554272204
Energy: -2.6943147771467246
Energy: -2.779073945326064
Energy: -2.6811577056503615
Energy: -2.742530549765603
Energy: -2.340722112788208
Energy: -2.7964304714620374
Energy: -2.522047223561405
Energy: -2.843339414522971
Energy: -2.4817085003029207
Energy: -2.756325607837773
Energy: -2.342541705009693
Energy: -2.6373540702234943
Energy: -2.8782387149863555
Energy: -2.713262385741184
Energy: -2.4738200350340853
Energy: -2.747807814649832
Energy: -2.2392895592761684
Energy: -2.6957103076663356
Energy: -2.5935889390969904
Energy: -2.707086396088332
Energy: -2.4295644825866574
Energy: -2.125886872540664
Energy: -2.31978283769936
Energy: -2.363825401523755
Energy: -2.4934516302374226
Energy: -2.1846024736732805
Energy: -0.8973205243543871

minimum gb energy = -4.031455866216074 eV
minimum distance =  2.28168893269751 Angstroms
sigma value = 11


========================================
theta = 135.99657265110037
========================================

Energy: -0.7044293258717326
Energy: -1.0992833928687435
Energy: -1.2765003578321172
Energy: -1.220647044462448
Energy: -0.9395502595293862
Energy: -1.0542072784537098
Energy: -1.222317948884201
Energy: -0.8709885806316698
Energy: -1.0976977072100642
Energy: -1.1499178413745252
Energy: -0.6578545812262254
Energy: -1.4756206861893861
Energy: -0.8346735819506285
Energy: -0.8619863129651808
Energy: -0.7690391276026524
Energy: -0.34617396510901727
Energy: -0.48131966734482867
Energy: -0.8997575956772088
Energy: -1.042757278342542
Energy: -0.5785127186797877
Energy: -0.9903340654305616
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Energy: -0.9134448429073365
Energy: -1.218422892968067
Energy: -0.7107667455835115
Energy: -0.9014368622635153
Energy: -0.8740018986688082
Energy: -1.4298936612903226
Energy: -0.8959417776096399
Energy: -0.9700052640545406
Energy: -0.9118049959847926
Energy: -0.8168820270658589
Energy: -0.6701588639786251
Energy: -1.0557320901705507
Energy: -1.0002605079354505
Energy: -1.2614277678478953
Energy: -1.0497677116076078
Energy: -1.2006139141248815
Energy: -0.9547546942477574
Energy: -1.30490348221174
Energy: -1.0673841295453461
Energy: -0.8638944986002464
Energy: -0.9021575784946527
Energy: -0.9885563153854798
Energy: -1.0546752584772714
Energy: -1.0466806607667432
Energy: -1.2269997180956
Energy: -1.2769968825111473
Energy: -0.982915342257031
Energy: -0.8157029969110041
Energy: -1.0273060232070415
Energy: -1.3533428313178186
Energy: -1.1458079082197448
Energy: -1.1033889104314532
Energy: -0.9204156075765679
Energy: -1.1316713231322462
Energy: -0.9494079867517864
Energy: -1.0572313172977472
Energy: -1.256064919706513
Energy: -0.944162807150534
Energy: -1.4671592556389272
Energy: -0.8335457654924023
Energy: -1.379418455151767
Energy: -0.7538284970017701
Energy: -1.358481569800516
Energy: -0.9339531397464212
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Energy: -0.9672947570282239
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Energy: -0.9604542959948354
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Energy: -0.8281029140242171
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Energy: -0.8799405454165812
Energy: -0.8141857685017836
Energy: -0.6960454277540612
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Energy: -0.633932345904753
Energy: -1.1079635211461536
Energy: -0.9958176653538817
Energy: -0.7746891145946648
Energy: -0.9330553972413147
Energy: -0.9573119852902654
Energy: -1.0622207638272696
Energy: -0.6387269136548417
Energy: -1.0952526249595096
Energy: -1.330533423111096
Energy: -0.8461912779724553
Energy: -0.7970331470172173
Energy: -0.8462628428531125
Energy: -1.0178902380228456
Energy: -0.9517773169634236
Energy: -1.1717365300201177
Energy: -0.971372809771719
Energy: -1.0667412579832567
Energy: -0.8782726829064119
Energy: -1.2490203275490144
Energy: -1.0562732009248035
Energy: -1.1114445514760443
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Energy: -0.8556243807823344
Energy: -0.9039776864604224
Energy: -1.0218855697643159
Energy: -1.0376617347906667
Energy: -0.8708811949681348
Energy: -0.959408526904378
Energy: -0.9352400380433056
Energy: -0.9390331598859422
Energy: -1.0978023125214518
Energy: -0.9270121966297653
Energy: -0.9203980450007735
Energy: -0.9180843478585914
Energy: -1.543000413651112
Energy: -0.8289536027406238
Energy: -1.0983912532485518
Energy: -0.8730025676642381
Energy: -0.7487027628045211
Energy: -1.3850477645842838
Energy: -1.2843931849415329
Energy: -0.9716415022430075
Energy: -0.8417803650443118
Energy: -0.8930840775291904
Energy: -0.99137788737802
Energy: -0.9915013454944603
Energy: -0.9253208039126427
Energy: -1.0224325157808798
Energy: -1.35851137520936
Energy: -0.8955059352032799
Energy: -0.936861722843056
Energy: -1.0103925441186996
Energy: -0.9786549369910829
Energy: -1.0944614914606716
Energy: -0.9260740549516487
Energy: -1.0966630520984066
Energy: -0.8551128418303721
Energy: -1.0271967290713613
Energy: -1.3612404943683347
Energy: -1.0638906702481237
Energy: -0.9821561305184272
Energy: -0.49360594829575644
Energy: -1.0399242455788233
Energy: -1.0301901504582527
Energy: -1.0565324043135123
Energy: -0.8727329111831647
Energy: -1.1610168746717167

minimum gb energy = -1.5883827563453594 eV
minimum distance =  2.25096923215041 Angstroms
sigma value = 57


========================================
theta = 141.05755873101862
========================================

Energy: -1.4589552706401083
Energy: -0.7732781180082741
Energy: -1.494381756193775
Energy: -1.6127090193316285
Energy: -1.3593523747577372
Energy: -0.8480939408792284
Energy: -1.4063375204909698
Energy: -1.1356820065477982
Energy: -0.7799012234278093
Energy: -1.453417687701904
Energy: -1.1624073928433647
Energy: -1.4472227579753594
Energy: -1.4350644124435743
Energy: -0.3187531991814656
Energy: -1.0860075655920023
Energy: -1.1292210391156787
Energy: -1.0874369970204998
Energy: -1.438580015824899
Energy: -1.284736736558658
Energy: -1.522034487167189
Energy: -1.7534486806050875
Energy: -1.5459612096437658
Energy: -1.3589389710466393
Energy: -1.6729063576728047
Energy: -1.3745646609364615
Energy: -1.9093983345655956
Energy: -1.548896002619538
Energy: -1.5419707526709907
Energy: -1.2319115126383355
Energy: -1.4251273259373949
Energy: -1.4547642198188602
Energy: -0.9630454158395767
Energy: -1.0189966995330495
Energy: -1.647810013370283
Energy: -1.1589202824265763
Energy: -1.5073020898740768
Energy: -1.3734184062043657
Energy: -1.1565432169674064
Energy: -1.2656699095705537
Energy: -1.5275432422004038
Energy: -1.444951152935248
Energy: -0.8172920986011701
Energy: -1.300922852329679
Energy: -0.8412048404968405
Energy: -1.5101732880023289
Energy: -1.476698001600976
Energy: -1.2768027335691143
Energy: -0.904183768642537
Energy: -1.5307054111620737
Energy: -1.3235258848186235
Energy: -1.289216527181578
Energy: -1.2266867957289354
Energy: -1.124065338147767
Energy: -1.44483408880108
Energy: -1.0230091439434443
Energy: -1.439559088240773
Energy: -1.251242504897898
Energy: -1.2229882703285715
Energy: -1.2492912167796368
Energy: -1.6953084898632655
Energy: -1.107103555219994
Energy: -1.3050272516159105
Energy: -1.533925010308696
Energy: -1.5261653463096145
Energy: -1.2479038984673263
Energy: -1.1646589493047383
Energy: -0.6020895405456989
Energy: -0.9326744953465546
Energy: -0.5707324193829574
Energy: -0.6217786376405385
Energy: -1.6539088650661544
Energy: -0.8156308765664457
Energy: -1.284152151542547
Energy: -1.0061892438277147
Energy: -1.9589220276214367
Energy: -0.38332256358394173
Energy: -1.7537855170513985
Energy: -1.6084054680143354
Energy: -1.0730815124624316
Energy: -1.2339274907489317
Energy: -0.5335378984621441
Energy: -1.5845216823049226
Energy: -1.3443556559040675
Energy: -1.1284843046754462
Energy: -1.549407597396898
Energy: -0.7886954277477056
Energy: -1.3866420984087002
Energy: -1.4923978911422686
Energy: -1.128280456322423
Energy: -1.2767051924026933
Energy: -1.5379468983004512
Energy: -1.3600774150702266
Energy: -0.6589540004108944
Energy: -1.4624730008442501
Energy: -1.3618321356343548
Energy: -1.1235297506583224
Energy: -1.1971950329796763
Energy: -0.7782060619440595
Energy: -0.8094003195192307
Energy: -1.492315389097824
Energy: -0.8219812679552914
Energy: -1.4012377311438058

minimum gb energy = -1.9589220276214367 eV
minimum distance =  2.27603693717153 Angstroms
sigma value = 9


========================================
theta = 148.41366190347208
========================================

Energy: -3.132487573311313
Energy: -1.4699446699250491
Energy: -2.717661451500035
Energy: -2.867121591652002
Energy: -1.6380267137765636
Energy: -1.41924534718128
Energy: -1.6872393183087566
Energy: -1.3886945117386127
Energy: -1.7529938047402152
Energy: -1.479725154009573
Energy: -1.391207881437411
Energy: -1.4872610927663954
Energy: -2.13311285163232
Energy: -1.825409869814913
Energy: -1.6296697464032202
Energy: -1.6495560662141648
Energy: -1.5536715645045085
Energy: -1.7158213968688791
Energy: -2.037250917862436
Energy: -1.6309753009821324
Energy: -2.576387533194811
Energy: -2.630991807769597
Energy: -1.4729588118089998
Energy: -2.192579116260729
Energy: -1.409047223498206
Energy: -1.6936682158571807
Energy: -2.1179217709192035
Energy: -2.5069437047439416
Energy: -1.55862874358685
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Energy: -2.778515291149399
Energy: -1.2174313425869494
Energy: -1.8038208989331845
Energy: -1.2563447330745694
Energy: -2.899429980241841
Energy: -1.5495952686424
Energy: -1.345935655389425
Energy: -2.8086560133528136
Energy: -2.7335181401383566
Energy: -1.6800766442874187
Energy: -1.604115808927395
Energy: -1.545194287741154
Energy: -1.6404238375049789
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Energy: -1.7419848203328285
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Energy: -1.5124060223634253
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Energy: -1.4219681402028106
Energy: -1.6913671428287371
Energy: -1.7024604647095023
Energy: -1.717323881329929
Energy: -1.6006665629886807
Energy: -2.6734970228315276
Energy: -1.5637204588822378
Energy: -2.045991204296179
Energy: -1.7539440464135467
Energy: -1.5720457499765847
Energy: -1.55722570670196
Energy: -2.4065348403939972
Energy: -1.4206187637061205
Energy: -3.154225981175903
Energy: -2.5727264479411867
Energy: -1.723469129479852
Energy: -1.6514985290716535
Energy: -1.7505597160062423
Energy: -1.807312035299322
Energy: -2.8857308296825206
Energy: -2.092517993200766
Energy: -1.914204609761796
Energy: -1.5165282497686094
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Energy: -1.3473926144571757
Energy: -2.793596978182295
Energy: -2.283222194801235
Energy: -2.3729406286060652
Energy: -1.664565292325074
Energy: -2.679855506379627
Energy: -1.5316585174735298
Energy: -1.5232615480951623
Energy: -2.691120821983245
Energy: -2.169948721352932
Energy: -1.5789070157130134
Energy: -1.5213456026543184
Energy: -1.4938415431221745
Energy: -2.034028266555675
Energy: -2.465097796842604
Energy: -1.5005855236130787
Energy: -1.1256563186630733
Energy: -2.100941081745723
Energy: -1.6214106916210447
Energy: -2.5969171751019258
Energy: -2.1699302942520764
Energy: -1.902779124387705
Energy: -1.4315288701984976
Energy: -2.851189649107946
Energy: -1.5050611881091238
Energy: -1.8443876508616386
Energy: -2.7166576558549425
Energy: -2.0589760712471477
Energy: -1.597613315499288
Energy: -1.8591200906623178
Energy: -1.3253083053907346
Energy: -2.621916867722999
Energy: -2.5948913927260535
Energy: -1.5906664291014496
Energy: -1.8876734953060124
Energy: -1.6033600690842351
Energy: -1.5984545493892297
Energy: -2.3520325150314814
Energy: -1.7469702319388385
Energy: -2.200485347291576
Energy: -1.5496930817378614
Energy: -1.6309091642593774
Energy: -1.5309313464244634
Energy: -1.758638570105922

minimum gb energy = -3.154225981175903 eV
minimum distance =  2.28439695356433 Angstroms
sigma value = 27


========================================
theta = 153.4746479833903
========================================

Energy: -1.7923609162254903
Energy: -1.2975882468107645
Energy: -1.2275206812496895
Energy: -1.2765037262995584
Energy: -1.3865956533545778
Energy: -1.300891240203849
Energy: -1.069529306285261
Energy: -1.9135432636957
Energy: -1.2832101648119485
Energy: -1.4190805684937668
Energy: -1.650038655089388
Energy: -1.0450077920808944
Energy: -1.1378756984263312
Energy: -1.471889404524988
Energy: -1.9166819310057546
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Energy: -1.8254135935194638
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Energy: -1.4172554399292965
Energy: -1.3602607183816926
Energy: -0.9771917835675605
Energy: -1.2902704286611708

minimum gb energy = -2.2787115405907388 eV
minimum distance =  2.25147270012152 Angstroms
sigma value = 19


========================================
theta = 157.15649268207542
========================================

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Energy: -0.33512843317443514
Energy: -0.7054706515764202
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Energy: -0.7277854212678315
Energy: -1.3064375365877663
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Energy: -0.6895545546815486
Energy: -1.3525025568623692
Energy: -1.0612606147721677
Energy: -1.3995033592825055

minimum gb energy = -1.5060138671411678 eV
minimum distance =  2.33460942425406 Angstroms
sigma value = 101


========================================
theta = 159.95002427584853
========================================

Energy: -0.9341083020899112
Energy: -1.0017975246419188
Energy: -0.985097397546073
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Energy: -0.9663449943363629
Energy: -0.9060460871816474
Energy: -0.9668401074096336
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Energy: -1.003193858382027
Energy: -0.9376642091656259
Energy: -0.7409095936223511
Energy: -1.0330670302933092
Energy: -1.0910228645735878
Energy: -0.9440676396269437
Energy: -0.8356505773776943
Energy: -1.0556049949529014
Energy: -0.45920179945751943
Energy: -0.7829663029289187
Energy: -0.9412965596163365
Energy: -1.007539385860799
Energy: -0.7167623988658349
Energy: -0.49056894856194855
Energy: -0.8932416264514296
Energy: -0.8669415357030089
Energy: -0.8947915917899119
Energy: -1.1109363559726269

minimum gb energy = -1.4103115392850323 eV
minimum distance =  2.27088618051246 Angstroms
sigma value = 33


========================================
theta = 180.0
========================================

Energy: 0.014288438437017277
Energy: -1.6942306940047187
Energy: -1.6884757121771334
Energy: -1.6692498289324111
Energy: -1.6513642774535768
Energy: -2.3314273679860578
Energy: -3.0222450376622714
Energy: -1.7153690093183565
Energy: -2.564765058573907
Energy: -2.696499394284054
Energy: -1.7215397059953514
Energy: -2.5957668687878765
Energy: -0.875172618238248
Energy: -1.6375415766020356
Energy: -1.6522252477385782
Energy: -2.59124276112004
Energy: -1.7354977049873077
Energy: -2.5074590491664757
Energy: -2.706392883934232
Energy: -1.6744072781735544
Energy: -2.613140477058057
Energy: -2.7251362823961833
Energy: -1.6734283730234
Energy: -2.6139958001338934

minimum gb energy = -3.0222450376622714 eV
minimum distance =  2.4616707878433 Angstroms
sigma value = 1