Model name: model_name=Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000
a1: a1=[-1, 1, 0]
a2: a2=[0, 0, 1]
a3: a3=[1, 1, 0]
Species: species=Fe
Lattice type: short_name=fcc
Lattice constant (meters) and cohesive energy (J): a=3.658403441309929
cohesive_energy=3.892708434526503
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=[9.72870491344212e-20, 1.88034654119508e-19, 2.46448412018514e-19, 3.0013574884721997e-19, 3.53749385550762e-19, 4.04035301385486e-19, 4.47627323243358e-19, 4.83900602237118e-19, 5.13207617226246e-19, 5.36365478294082e-19, 5.547841008785459e-19, 5.6960423474304595e-19, 5.81623763851314e-19, 5.91429084851394e-19, 5.994543876110999e-19, 6.05988063924552e-19, 6.11212761928026e-19, 6.152774840484839e-19, 6.18321619653084e-19, 6.20518203818298e-19, 6.22025852030892e-19, 6.22975942774854e-19, 6.23475821884662e-19, 6.2363123301816e-19, 6.23448584881884e-19, 6.2283014470116e-19, 6.21650942698536e-19, 6.197635786236839e-19, 6.170014261066679e-19, 6.132331066635e-19, 6.083721027559439e-19, 6.023222837859599e-19, 5.949218299135139e-19, 5.8584389710527e-19, 5.746863390260939e-19, 5.609316526232039e-19, 5.4365858633205e-19, 5.205039296174819e-19, 4.8676529405871e-19, 4.358769598096019e-19, 3.60251018331534e-19, 2.53707874347168e-19, 1.087472583797598e-19, -8.56725502792284e-20, -3.72307397502384e-19, -8.31367853205966e-19, -1.61714096376156e-18, -3.07928735994996e-18, -6.07359527123256e-18, -1.2797401885841339e-17, -2.9464348734586794e-17, -7.253886753967679e-17, -1.463338415604096e-16, -2.7431026368377396e-16]
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: 0.014659928140466785
Energy: 0.5673812296232726
Energy: 0.015146804940806564
Energy: 0.016088123839542192
Energy: 0.5684837265810387
Energy: 0.01514075564730649
Energy: 0.5673812317977792
Energy: -5.529913284259076
Energy: -5.425370492806521
Energy: -5.435202351896208
Energy: -5.439475277510213
Energy: 0.040799243978081025
Energy: 0.015146804940806564
Energy: -5.425297160060462
Energy: 0.039487275441870445
Energy: 0.01514247785831329
Energy: -5.451120837464705
Energy: 0.04225016539679696
Energy: 0.016088123839235982
Energy: -5.467919038813979
Energy: 0.01514247785831329
Energy: 0.01656610828048747
Energy: -5.43984207736703
Energy: 0.015234493970510934
Energy: 0.5684837278448737
Energy: -5.436099151991243
Energy: -5.4511222365436405
Energy: -5.439637684220924
Energy: -5.480269181061432
Energy: -5.44526031570779
Energy: 0.015140755647918915
Energy: 0.04075944471920378
Energy: 0.04224969965973554
Energy: 0.015234493969626325
Energy: -5.442267820949248
Energy: 0.01520294396269613

minimum gb energy = -5.529913284259076 eV
minimum distance =  2.57601701260335 Angstroms
sigma value = 1


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

Energy: 0.7815181014018139
Energy: -4.119789039120364
Energy: -2.896559110284875
Energy: -2.6358662928737173
Energy: -3.4582411378744933
Energy: -2.8251132178356837
Energy: -2.419366049826334
Energy: -3.600411621042951
Energy: -3.0335242333309904
Energy: -3.726530807949757
Energy: -4.738227265861679
Energy: -4.111678279358025
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Energy: -3.010436688968119
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Energy: -3.467658058258012
Energy: -2.7601354022176756
Energy: -3.5848343987239084
Energy: -2.8653158218033052
Energy: -2.889781705864022
Energy: -2.8777976995335437
Energy: -2.55584184278214
Energy: -2.571493201667851
Energy: -3.108256135768462
Energy: -2.8406532991786584
Energy: -3.128378659405906
Energy: -3.2798105160307163
Energy: -2.839621789858618
Energy: -2.600303026696712
Energy: -3.0460424805795103
Energy: -2.706633460559297
Energy: -2.5952808812572195
Energy: -2.8312527010893236
Energy: -2.215514006069906
Energy: -2.663781197944072
Energy: -2.8763331100631895
Energy: -2.5001737207324326
Energy: -4.221957512867466
Energy: -3.0299292802050477
Energy: -2.1959242190172334
Energy: -2.8234653219681647
Energy: -2.4971894070203557
Energy: -2.952000183714472
Energy: -2.880895633930243
Energy: -3.0465997128837254
Energy: -2.931283470907817
Energy: -3.3656302457880116
Energy: -3.4555641915997266
Energy: -3.8630954626805414
Energy: -3.068982099537013
Energy: -3.237663455048518

minimum gb energy = -5.602882349263836 eV
minimum distance =  2.26307799717249 Angstroms
sigma value = 33


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

Energy: 1.0793230256551272
Energy: -2.3242552113205486
Energy: -2.1417343535404405
Energy: -3.959928100975684
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Energy: -2.108008197529559
Energy: -2.298780887022995
Energy: -2.4746437842046394

minimum gb energy = -4.275513620161284 eV
minimum distance =  2.28422251102259 Angstroms
sigma value = 51


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

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Energy: -1.756318578493433
Energy: -1.8879748285562035
Energy: -1.8176629991944195
Energy: -1.5447652000644239
Energy: -2.1403910547592724
Energy: -1.7761860877845652
Energy: -1.8122542600654863
Energy: -1.8967698496898209
Energy: -1.6058117721281098
Energy: -1.6210387871488723
Energy: 0.7521168939182318
Energy: -1.7275439022998287
Energy: -1.383881595487417
Energy: -1.6199225212677717
Energy: -1.7350708009756426
Energy: -1.8317158841341559

minimum gb energy = -2.846696907614496 eV
minimum distance =  2.27438336123677 Angstroms
sigma value = 19


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

Energy: 0.7492273075637588
Energy: -1.921191620880258
Energy: -0.01123330621817093
Energy: -0.7705399375717871
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Energy: -1.5196315843151968
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Energy: -1.6405180364691656
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Energy: -1.5232299779519705
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Energy: -1.5611710560609948
Energy: -0.2248704639087606
Energy: -1.5415826766157086
Energy: -1.5619282708584836
Energy: -0.2554419329098069
Energy: -1.480869242329176
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Energy: -0.014896270497516895
Energy: -1.3366527226825442
Energy: -1.7274478941120857
Energy: -0.025548830293138328

minimum gb energy = -1.95536761149476 eV
minimum distance =  2.30339418929397 Angstroms
sigma value = 27


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

Energy: 0.6986437127386953
Energy: -2.2179309663435416
Energy: -1.666350370330825
Energy: -1.3765401117698213
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Energy: -2.0580772511520293
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Energy: -2.1490258377873928
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Energy: -1.9689931098245577
Energy: -2.1826605738090104
Energy: 0.4129324497564162
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Energy: -2.147903455453781
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Energy: -2.0128633352540204
Energy: -1.8510887590666603
Energy: -2.1638416105056346
Energy: -1.8355515842890933
Energy: -0.8329572027901475
Energy: -1.9593438629634772
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Energy: -1.8780676401173337
Energy: -1.860962856254509
Energy: -1.455987961971281
Energy: -1.8731330714318648
Energy: -1.6491204903241403

minimum gb energy = -2.2179309663435416 eV
minimum distance =  2.33797862087447 Angstroms
sigma value = 9


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

Energy: -2.7911339304454024
Energy: -2.5160251321934957
Energy: -2.815559969782341
Energy: -2.355980411326977
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Energy: -3.005634078701492
Energy: -3.810466100485364
Energy: -2.808060691464661
Energy: -3.162154993276574

minimum gb energy = -5.957011290079932 eV
minimum distance =  2.30430506378865 Angstroms
sigma value = 57


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

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Energy: -2.319566988931294
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Energy: -0.3790679752018139
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Energy: -1.939145619250001
Energy: -0.6008554435509353
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Energy: -2.3792226642397227
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Energy: -0.4670418470726707
Energy: -0.47285251990241145
Energy: -0.37166630644419957
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Energy: -0.4670079893236137
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Energy: -0.43898509880291603
Energy: -0.3171163593388348
Energy: -0.40781198061563534
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Energy: -0.39287409308545457
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Energy: -0.47712814541787724
Energy: -2.1633497435762217
Energy: -0.38345520736725086
Energy: -0.47601877892331956

minimum gb energy = -2.8799597714330085 eV
minimum distance =  2.38868575426549 Angstroms
sigma value = 11


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

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Energy: -3.544628437678857
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Energy: -3.4762407882767765
Energy: -3.7579055171089824
Energy: -3.7847729273144943
Energy: -3.8366324867625283
Energy: -4.079377558252363
Energy: -3.5415130030876454
Energy: -4.02799872898078
Energy: -3.8014657553676363
Energy: -3.942483164148877
Energy: -3.9509454599059373
Energy: -4.237427380652868
Energy: -3.394430811732176
Energy: -4.032865308496922
Energy: -3.9608356805274774
Energy: -4.129877986294679
Energy: -3.594651529676315
Energy: -4.009514793553933
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Energy: -3.8259751190862787
Energy: -3.5040667465757074
Energy: -3.8469997291440126
Energy: -3.6759144007045683
Energy: -3.255633349843261

minimum gb energy = -4.5364619438558025 eV
minimum distance =  2.2714764638763 Angstroms
sigma value = 41


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

Energy: -1.7780613866828416
Energy: -1.72431286852426
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Energy: -1.5011809572980193
Energy: -2.525974295917733
Energy: -1.7150245545345046
Energy: -1.0373950845148228

minimum gb energy = -2.951696072736113 eV
minimum distance =  2.26371912336804 Angstroms
sigma value = 33


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

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minimum gb energy = -4.251456289987861 eV
minimum distance =  2.32455453761307 Angstroms
sigma value = 67


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

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Energy: -1.5189639478001056

minimum gb energy = -2.0830814326639246 eV
minimum distance =  2.37608081592256 Angstroms
sigma value = 3


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

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minimum gb energy = -7.180516650814978 eV
minimum distance =  2.25020066415533 Angstroms
sigma value = 81


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

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Energy: -3.9582300324210085
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Energy: -3.909265826829153
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Energy: -1.633985745155416
Energy: -2.6772060802041246
Energy: -3.534594875469538
Energy: -2.5707854684068194
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Energy: -2.5970997789667494
Energy: -2.985208135419915
Energy: -1.8337629497168368
Energy: -4.847661514266062
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Energy: -4.257367383487701
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Energy: -2.6770595448457093
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Energy: -2.5628402931598013
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Energy: -2.507421840295213
Energy: -3.323791139941314
Energy: -4.009672259005396
Energy: -2.6093456223397498
Energy: -3.102177891003982
Energy: -4.029396706682539
Energy: -3.2260288388397242
Energy: -3.1854608810486096
Energy: -4.324708683908282
Energy: -3.5281682549177513
Energy: -2.257134426159434
Energy: -2.9338861203853854
Energy: -2.950495509926601
Energy: -4.115728278521364
Energy: -3.085555378227769
Energy: -3.525675688282324
Energy: -1.9593011597293293
Energy: -3.7429715847218987
Energy: -1.9414875922033725
Energy: -2.183370855422051
Energy: -4.232416636318109
Energy: -1.5643350495913988

minimum gb energy = -5.002234941431413 eV
minimum distance =  2.39428812833592 Angstroms
sigma value = 43


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

Energy: -1.5359259240032475
Energy: -1.2047498495668798
Energy: -1.370754522163042
Energy: -1.5192943890055524
Energy: -1.191372371838948
Energy: -3.373607369270969
Energy: -1.946646673710631
Energy: -2.057285565855305
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Energy: -1.8084077132096343
Energy: -2.189986740476649
Energy: -2.150126409173636
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Energy: -2.3194333568437138
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Energy: -1.778870103038558
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Energy: -2.023916294726296
Energy: -2.0526734769850767
Energy: -3.624202843189553
Energy: -2.117807001737972
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Energy: -2.0655413804030465
Energy: -2.3171627840952658
Energy: -1.7365394728952483
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Energy: -1.6120902835931166
Energy: -1.9296965553828649
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Energy: -1.8641135731021676
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Energy: -3.7735157062056777
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Energy: -3.3236314718625817
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Energy: -3.2099190547991343
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Energy: -2.1837089167912533
Energy: -2.0373713173210213
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Energy: -1.758123194710236
Energy: -2.033295677978122
Energy: -1.4610732435867646
Energy: -1.737446372309186
Energy: -1.5882274440587372
Energy: -3.4397425473097143
Energy: -1.487569298270234
Energy: -1.7273881302688578
Energy: -3.348282998705651
Energy: -2.177709479266098
Energy: -2.067255678981199
Energy: -2.28940541051776
Energy: -2.332865774439362
Energy: -2.00369432757569
Energy: -2.359886739333517
Energy: -2.104607833339984
Energy: -3.5561045201685455
Energy: -3.7473305619555695
Energy: -2.498222029621389
Energy: -3.3725953213477187
Energy: -2.5800320375607706
Energy: -1.9858847719650097
Energy: -1.6746157087071682
Energy: -1.79259317499626
Energy: -1.9089727709821172
Energy: -2.0258015988857974
Energy: -1.7834065746956218
Energy: -2.2570004218328648
Energy: -2.9442261082128236
Energy: -1.7286982091311482
Energy: -2.8388786683046945
Energy: -3.0059458037635833
Energy: -1.7946588921572373
Energy: -2.2881341232464787
Energy: -2.1456064642767725
Energy: -2.896672902971924
Energy: -2.6023565859608806
Energy: -1.7761663139850001
Energy: -1.7152525295296097
Energy: -2.125932926831011
Energy: -2.470882273506014
Energy: -2.65962319028795
Energy: -2.9704790920869266
Energy: -2.8032309576637546
Energy: -1.8476004224530735
Energy: -1.986015261138228
Energy: -1.6667890748813554
Energy: -3.439634367898779
Energy: -1.722709625768849
Energy: -3.113019037914999
Energy: -2.736070042358647
Energy: -2.1703683397785385
Energy: -2.4900646663805923
Energy: -1.5626320475088225
Energy: -1.7727148809941458
Energy: -1.59397424653204
Energy: -1.626033082493356
Energy: -1.6744272306308097
Energy: -1.3544472777249303
Energy: -1.5283646197084877
Energy: -2.7857928125920566
Energy: -1.5380355231373517
Energy: -3.1300023652359408

minimum gb energy = -3.7735157062056777 eV
minimum distance =  2.28459150605924 Angstroms
sigma value = 57


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

Energy: -2.3842609739725447
Energy: -2.192949848360056
Energy: -2.173155334531404
Energy: -2.8547713074407426
Energy: -1.9856159903732589
Energy: -2.1504843991215252
Energy: -2.732628522197375
Energy: -2.547840388641818
Energy: -2.415896187029094
Energy: -2.3406880169888042
Energy: -2.0676881612456066
Energy: -2.4274263494023844
Energy: -2.4310800865904993
Energy: -2.0983876181688745
Energy: -2.179697026129245
Energy: -2.2897188618827733
Energy: -1.8692216790387826
Energy: -2.1108891447682807
Energy: -3.2466630597540496
Energy: -1.755398740943139
Energy: -1.9570844505021239
Energy: -2.2085137532188654
Energy: -2.0627765800734945
Energy: -2.142440400559056
Energy: -3.264426844484494
Energy: -2.198964628927378
Energy: -2.144142604192229
Energy: -2.309413413083694
Energy: -1.9960514166179923
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Energy: -3.0263074496864206
Energy: -1.8796128210079668
Energy: -1.9580738769696922
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Energy: -2.1744499390495826
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Energy: -2.3681511424147703
Energy: -2.3577045986371137
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Energy: -2.3028120708236965
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Energy: -2.036122516282368
Energy: -2.531964691715014
Energy: -2.1019907520835988
Energy: -2.2604239624527827
Energy: -2.3621512682795367
Energy: -3.309664810753268
Energy: -2.1620995262790697
Energy: -1.9239376761008797
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Energy: -2.1201469314400145
Energy: -2.263445300820983
Energy: -3.3308236557164292
Energy: -2.376546506996246
Energy: -2.3443364603823653
Energy: -2.1111156434424343
Energy: -2.220045855313912
Energy: -2.4278251021412163
Energy: -3.2630212637358063
Energy: -2.3154205656526603
Energy: -2.2367321855531914
Energy: -2.6869935760928407
Energy: -2.286087422816954
Energy: -2.3487648530843
Energy: -3.2702671911411607
Energy: -2.439432949917479
Energy: -2.3860734222955746
Energy: -2.517929518250978
Energy: -2.3131849816868657
Energy: -2.3927399002035417
Energy: -3.179254443524932
Energy: -2.250509963258926
Energy: -2.0708550819630536
Energy: -2.0366963657295774
Energy: -2.4779262172302947
Energy: -2.1644288130054132
Energy: -2.6755480206497535
Energy: -1.5747966642951465
Energy: -2.1106746815486996
Energy: -2.088098863294642
Energy: -2.335243248487282
Energy: -2.3533347746672333
Energy: -2.7194995956496446
Energy: -2.0998419224484475
Energy: -2.268388373835062
Energy: -2.368749021106995
Energy: -2.375626890983862
Energy: -2.278856142921147
Energy: -2.993641073226978
Energy: -2.3115862409956778
Energy: -2.2625619208290093
Energy: -2.062784126425922
Energy: -2.3018496064545264
Energy: -2.3422760855979203

minimum gb energy = -3.3308236557164292 eV
minimum distance =  2.35329671244337 Angstroms
sigma value = 17


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

Energy: -2.99904583766554
Energy: -2.1904160307253373
Energy: -2.3084126422864064
Energy: -2.0389865890520644
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Energy: -2.2044270470404417
Energy: -2.241407167466376
Energy: -2.075391922349077
Energy: -2.102979210087934
Energy: -3.4700657413927205
Energy: -2.6466746715575686
Energy: -2.0671532112113775
Energy: -2.9869983892135443
Energy: -2.5951154401395966
Energy: -2.3448872810896586
Energy: -3.4719240819007937
Energy: -1.969714498258911
Energy: -2.597004786846403
Energy: -1.8239577376912444
Energy: -2.204588061385587
Energy: -2.442736526846246
Energy: -3.48408665500677
Energy: -2.3271627864690174
Energy: -2.1770885731940144
Energy: -2.2728090648902004
Energy: -2.440318478941673
Energy: -2.0962735278888003
Energy: -3.3855355325904255
Energy: -2.1785462457913405
Energy: -2.0588113353315487
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Energy: -2.181117359519271
Energy: -2.345093019513562
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Energy: -2.8666302898190184
Energy: -2.3844731247534487
Energy: -2.32059387183515
Energy: -1.9382855925489377
Energy: -2.2777727945856867
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Energy: -3.465569079404063
Energy: -2.326075484992253
Energy: -2.085710484487103
Energy: -2.1830798116206216
Energy: -2.3526452327556013
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Energy: -3.5371654651029636
Energy: -2.159741764677416
Energy: -2.2995149021108854
Energy: -2.1256000998592675
Energy: -2.271072451411239
Energy: -1.7025204271857113
Energy: -3.160978978752648
Energy: -2.170666189640706
Energy: -2.161624054303605
Energy: -2.2750277128449237
Energy: -2.210235291914938
Energy: -2.0915998110991763
Energy: -2.694415606387325
Energy: -2.3217222973786193
Energy: -2.290618514016049
Energy: -2.0891676451480703
Energy: -2.3182275327232627
Energy: -1.9211108409469078

minimum gb energy = -3.5371654651029636 eV
minimum distance =  2.31640696607001 Angstroms
sigma value = 17


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

Energy: -4.500658984464403
Energy: -3.1091952775639293
Energy: -2.624583170364953
Energy: -2.692781109015104
Energy: -3.0616105535058886
Energy: -2.786393943138587
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Energy: -4.522890064103118
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Energy: -2.972743046417205
Energy: -3.0236557230660135
Energy: -4.5800770397309
Energy: -3.16350818585284
Energy: -2.9464869296046143
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Energy: -3.091311793988436
Energy: -2.8826399846645328
Energy: -4.579927111309189
Energy: -2.88879031785726
Energy: -2.9450889832303435
Energy: -2.93817996029664
Energy: -3.0438198369892797
Energy: -3.230968570327575
Energy: -4.631948581249788
Energy: -3.2461836465847322
Energy: -3.281102946176561
Energy: -3.3914438930887543
Energy: -2.713757172677486
Energy: -3.0059455186706074
Energy: -3.825208409525112
Energy: -2.9721687202890106
Energy: -3.040135116238195
Energy: -3.110248798391881
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minimum gb energy = -5.063549931967986 eV
minimum distance =  2.30399955581005 Angstroms
sigma value = 57


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

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Energy: -4.8392599946793355
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Energy: -4.0723863284688155
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Energy: -4.362871491831539
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Energy: -4.470075196426025
Energy: -3.2591288651315478
Energy: -3.7815924808678343
Energy: -4.2532927886177045
Energy: -3.658188779478981
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Energy: -4.333834266731684
Energy: -4.270900163537924
Energy: -4.539385337861572
Energy: -4.060504839355562
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Energy: -3.7117410383449334
Energy: -4.0494164704070945
Energy: -4.399225265928556
Energy: -3.739238396234462

minimum gb energy = -6.216684665149776 eV
minimum distance =  2.31137419521423 Angstroms
sigma value = 43


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

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Energy: -2.8209120285706533
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Energy: -3.076471374789413
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Energy: -3.003378931040796
Energy: -2.7521644957461078
Energy: -3.0129835264455918
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Energy: -2.2180617686290236
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Energy: -2.7620528188933324
Energy: -2.6049180870601685
Energy: -2.5686643698388005
Energy: -2.575913102960937
Energy: -2.565405101969604

minimum gb energy = -4.55237265692057 eV
minimum distance =  2.31100247714786 Angstroms
sigma value = 81


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

Energy: 0.309278944016484
Energy: -1.3321305403918087
Energy: -0.07256112791880286
Energy: 0.005608819179828497
Energy: -1.3925360727431917
Energy: 0.20836489959446758
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Energy: -1.6369557482357833
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Energy: -1.2060069661059198
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Energy: -1.4120171316089651
Energy: -3.0961055585466313
Energy: -0.06796060877294803
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Energy: -1.0174129603636162
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Energy: -1.3768480509578143
Energy: -0.12425971415204853
Energy: -1.3934030971219356
Energy: -1.365939754856923

minimum gb energy = -4.627117420399368 eV
minimum distance =  2.35140089238258 Angstroms
sigma value = 3


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

Energy: -1.3627394202298835
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Energy: -4.721551446069062
Energy: -2.409563042072787
Energy: -3.434925596013339
Energy: -2.912080377959176

minimum gb energy = -4.79190812947359 eV
minimum distance =  2.28378071237625 Angstroms
sigma value = 67


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

Energy: -2.08201119256931
Energy: -4.308334082760401
Energy: -6.937390307610856
Energy: -2.994612499006183
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Energy: -5.252377991765394
Energy: -5.5785111587104845
Energy: -5.40917224746533
Energy: -5.439844379127195

minimum gb energy = -7.597509400119581 eV
minimum distance =  2.29624279222966 Angstroms
sigma value = 33


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

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Energy: -3.0090034072703467
Energy: -3.1018925684479184
Energy: -3.8818842561771927
Energy: -2.652143142237177
Energy: -3.120592886229736
Energy: -3.148473502763747
Energy: -2.3451651031718317
Energy: -2.9100061251458866
Energy: -4.437177892262547
Energy: -2.931518650064057
Energy: -2.4031210020722127
Energy: -2.7830527430142444
Energy: -3.202932473622026
Energy: -3.2527257507055416
Energy: -2.6103639631402658
Energy: -3.232441966012204
Energy: -3.317030295413342
Energy: -2.523496492406708
Energy: -4.49048069880599
Energy: -3.0218765365159794
Energy: -2.5898259111673525
Energy: -2.892265726333354
Energy: -3.227861901344636
Energy: -3.351019148690401
Energy: -3.1751741643835683
Energy: -3.008961545336729
Energy: -4.744195857609484
Energy: -2.260899406599076
Energy: -2.7180856195810645
Energy: -4.456619024587964
Energy: -2.3099552885221155
Energy: -4.317710086775833

minimum gb energy = -5.776626112212108 eV
minimum distance =  2.27596285726749 Angstroms
sigma value = 41


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

Energy: -0.1919243757695811
Energy: -2.325950349373284
Energy: -1.4674064994121214
Energy: -2.4997337507149933
Energy: -1.8862061758286477
Energy: -1.456650876423381
Energy: -2.17538152256471
Energy: -2.4093127333264417
Energy: -2.5356399439431963
Energy: -2.443826669189381
Energy: -2.1473819686536255
Energy: -2.818593917873093
Energy: -2.622304036602222
Energy: -2.499565694460963
Energy: -2.385212071444344
Energy: -2.26460727014075
Energy: -2.4180842541249996
Energy: -2.948491419120889
Energy: -2.8134940169518314
Energy: -2.364209157554433
Energy: -2.560723016783112
Energy: -2.663951058755375
Energy: -2.621755972173059
Energy: -2.546136798094783
Energy: -3.0915874054282515
Energy: -2.1982047402116627
Energy: -2.390594389408913
Energy: -2.687234386785532
Energy: -2.075197589063425
Energy: -2.5825880046380316
Energy: -2.8384082576413663
Energy: -1.7429350889840123
Energy: -2.219283975289112
Energy: -2.5293608962029266
Energy: -2.0975111290072648
Energy: -2.1185050030804353
Energy: -2.1574692224206387
Energy: -2.853496511433336
Energy: -2.3230449927331036
Energy: -1.7223863294588717
Energy: -2.5394787578328097
Energy: -2.252598976172661
Energy: -1.999844240735641
Energy: -2.5527994385864208
Energy: -2.623141608346187
Energy: -2.2948223183768386
Energy: -2.7317050055762344
Energy: -2.800488226849589
Energy: -2.818809573385185
Energy: -2.745501268073822
Energy: -2.7690515605869432
Energy: -2.885129702192051
Energy: -2.857055683955008
Energy: -2.767886128172266
Energy: -3.156773407964217
Energy: -1.962469302481714
Energy: -2.480700747120129
Energy: -2.8240654158223975
Energy: -1.4171751068714082
Energy: -2.6557429899169884
Energy: -2.7908806898172935
Energy: -2.297523205165872
Energy: -2.560934559013734
Energy: -2.8694640122897734
Energy: -2.5655072025808754
Energy: -2.6913880419846157
Energy: -2.087051717355884
Energy: -2.0424115238247857
Energy: -1.8016573572321313
Energy: -1.8676652127803062
Energy: -2.4408419253321463
Energy: -1.8790362989386817
Energy: -1.9607213350948753
Energy: -2.878639396035464
Energy: -3.0418344554931984
Energy: -2.003023303546355
Energy: -2.42081369711866
Energy: -2.884884458177512
Energy: -3.750295661348919
Energy: -2.147545102201707
Energy: -2.1292089612905576
Energy: -2.7042142896546046
Energy: -2.136000227697697
Energy: -1.6965866981122584

minimum gb energy = -3.750295661348919 eV
minimum distance =  2.32827635611035 Angstroms
sigma value = 11


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

Energy: -1.9663971625818137
Energy: -2.4157706954971165
Energy: -0.9981707830533164
Energy: -1.0417180691142207
Energy: -2.1122429298643013
Energy: -1.2015691236554344
Energy: -1.709750106380828
Energy: -2.2914180365250956
Energy: -3.355311100528853
Energy: -1.4811811218927111
Energy: -2.0650156567576903
Energy: -2.4611097619474056
Energy: -2.2083502873259238
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Energy: -1.8537481500499444
Energy: -2.010740877367504
Energy: -1.995442213429771
Energy: -1.3722495937887547
Energy: -2.43453638575604
Energy: -2.273400984542128
Energy: -1.7279208694953707
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Energy: -3.3042422821436666
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Energy: -2.571653840331973
Energy: -2.1966422007202295
Energy: -2.912447874296853
Energy: -2.2482220245372244
Energy: -1.9354110642710454
Energy: -1.8924987522460464
Energy: -1.904986840978198
Energy: -2.747603055861712
Energy: -2.408291320777537
Energy: -2.429979304681357
Energy: -1.9043555698925185
Energy: -2.2778819787972044
Energy: -2.0644932863210688
Energy: -2.0199975206182867
Energy: -2.316266454133887
Energy: -2.12481958730782
Energy: -2.0639173617066295
Energy: -2.922442664970106
Energy: -3.205980707007725
Energy: -2.59676387776001
Energy: -2.1247267757183192
Energy: -2.016621872863047
Energy: -2.153627207937261
Energy: -3.1261205976933346
Energy: -2.886293317688929
Energy: -1.4715389106998558
Energy: -1.826432985333574
Energy: -2.7435109577750794
Energy: -1.9638294243704872
Energy: -1.7674512445995616
Energy: -2.1002285473412146
Energy: -1.4153862824576433
Energy: -2.083593856416661
Energy: -2.4407347763991143
Energy: -2.6496347503784854
Energy: -2.2654977111966006
Energy: -2.0458324364409397
Energy: -2.1314064553044787
Energy: -2.543586507006089
Energy: -2.154154755708114
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Energy: -1.7421112498195495
Energy: -1.565400480289509
Energy: -1.94941594398414
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Energy: -1.9448563050413612
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Energy: -1.8841666127820882
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Energy: -1.7643886608390955
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Energy: -1.985773065473334
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Energy: -2.380381287976366
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Energy: -1.9148039341640728
Energy: -2.3089719056509623
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Energy: -1.8317004923366447
Energy: -2.112610390857664
Energy: -2.4166167781791916
Energy: -2.1074293070146344
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Energy: -2.4103342237691416
Energy: -1.8528258203083523
Energy: -2.3498683431120724
Energy: -3.0987804419696334
Energy: -1.8036652678900145
Energy: -1.6987602005625317
Energy: -1.352263877352708
Energy: -1.9945071369504432
Energy: -1.7220616166773883
Energy: -1.5629407910311595
Energy: -2.1291967427672778
Energy: -2.516008498515223
Energy: -2.877515615181254
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Energy: -2.714133137816529
Energy: -1.9454505534955768
Energy: -2.8886099386774546
Energy: -2.4293316273153627
Energy: -1.7963575558174583
Energy: -1.8525132445970185
Energy: -2.4521017764903013
Energy: -2.0642718740261263
Energy: -2.5785044638681467
Energy: -2.445298089723544
Energy: -1.698459660390934
Energy: -2.4713429414677606
Energy: -1.7561348116990625
Energy: -2.4687201278601574
Energy: -1.871025073034802
Energy: -2.3383667485941553
Energy: -2.313752820327363
Energy: -3.128702482483805
Energy: -1.5555699949436836
Energy: -2.5660220635419764
Energy: -2.748358312019086
Energy: -2.148276821686674
Energy: -3.0809885928733216
Energy: -2.2772539440663286
Energy: -2.182117595349909
Energy: -2.055771619408936
Energy: -2.869742267533123
Energy: -1.4760557410763824
Energy: -1.8266517513065315
Energy: -2.2601804796631875
Energy: -2.818962389585338
Energy: -1.2539162313460075
Energy: -1.8004467209348494
Energy: -2.9943104383894537
Energy: -2.6766886080380505
Energy: -1.8646278652055093
Energy: -2.772255969467694
Energy: -2.276170462282001
Energy: -2.2771378689322512
Energy: -1.5958556851289016
Energy: -1.757106590116941
Energy: -2.537141129373693
Energy: -2.6137222532878974
Energy: -2.2248875561347177

minimum gb energy = -3.609710140782283 eV
minimum distance =  2.29463029237431 Angstroms
sigma value = 57


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

Energy: -0.15720371279672996
Energy: -1.5811781291594187
Energy: -1.6483287524429113
Energy: -0.9308502261653061
Energy: -4.182821539331605
Energy: -2.0588674880935214
Energy: -1.8733082922764253
Energy: -1.533541389169379
Energy: -2.332621212835888
Energy: -1.6638905993973707
Energy: -1.435945882591784
Energy: -2.3471349153170693
Energy: -1.8488565706164999
Energy: -1.272252675031404
Energy: -1.0680045806184864
Energy: -1.3977821298566835
Energy: -1.2646412975642816
Energy: -1.7415377071644444
Energy: -2.0142937502283123
Energy: -1.9675682147967735
Energy: -1.8236370162484374
Energy: -1.7175314375766424
Energy: -1.2251936801578995
Energy: -1.8590551585205943
Energy: -1.9588499390146081
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Energy: -1.678512835346151
Energy: -1.7807797066598674
Energy: -1.4608742008968467
Energy: -1.3909014467587868
Energy: -2.01741451114278
Energy: -2.4440524587956487
Energy: -1.640888408436708
Energy: -1.7408882070838014
Energy: -1.7660437793272978
Energy: -3.5686552025475256
Energy: -1.59868432259719
Energy: -1.4073324774542297
Energy: -1.4578951165882434
Energy: -1.3615307412683328
Energy: -1.4074749739768013
Energy: -1.506824779782036
Energy: 0.7280962560338844
Energy: -1.7337681549843225
Energy: -1.7114235247800258
Energy: -1.4924329201768407
Energy: -1.7391376552463989
Energy: -1.6840904098405165
Energy: -1.9753802320796574
Energy: -1.3265971551795284
Energy: -1.1947256608209016
Energy: -1.4657082483087622
Energy: -1.1623641323187137
Energy: -1.433310360894972
Energy: -1.9760841160361469
Energy: -2.2180299805659156
Energy: -1.5425653688760184
Energy: -1.4963092841979506
Energy: -3.610924465318795
Energy: -1.4303512040194957
Energy: -1.9784761928022099
Energy: -2.020191863640079
Energy: -1.797869875548177
Energy: -1.8657052016140165
Energy: -1.7209319895501265
Energy: -1.948986183991969
Energy: -1.6178480717280983
Energy: -1.1676898182595576
Energy: -0.9888593624314834
Energy: -1.5614017725493496
Energy: -1.2027491353844177
Energy: -1.7523571495201213
Energy: -2.026345315049741
Energy: -1.5630171655601248
Energy: -1.8338164738155884
Energy: -1.7368564041352135
Energy: -1.6720225871940166
Energy: -1.7053417383618714
Energy: -1.9921705843698043
Energy: -2.3637570995334776
Energy: -1.8707816692818815
Energy: -1.7508890971610187
Energy: -2.222310755164084
Energy: -1.7189228880742973
Energy: -2.023299615825059
Energy: -1.5022615076025787
Energy: -1.7129093533417574
Energy: -1.7407912277382787
Energy: -1.5092597598774815
Energy: -1.802724139619055
Energy: 0.7630665872542138
Energy: -1.5259426821206905
Energy: -1.1170988399069717
Energy: -1.3617942015393596
Energy: -1.5515620581746645
Energy: -2.482441383708394
Energy: -1.9379665986385668
Energy: -1.547404760555532
Energy: -1.546852951597314
Energy: -1.4249453033290014
Energy: -1.3890855118113101
Energy: -1.3995526818432578

minimum gb energy = -4.182821539331605 eV
minimum distance =  2.27873511621849 Angstroms
sigma value = 9


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

Energy: -2.1435395185282147
Energy: -2.4807010172860644
Energy: -2.868663662689869
Energy: -1.707120408254533
Energy: -1.9627963440585963
Energy: -2.453128817648036
Energy: -2.6017897522702067
Energy: -2.156776000686734
Energy: -2.0101252934396787
Energy: -3.830379814561019
Energy: -2.539537757914561
Energy: -2.2132067254379497
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Energy: -2.627315087862079
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Energy: -2.7672939804932284
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Energy: -2.4665016448874395
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Energy: -2.43466062612525
Energy: -2.4120301237128112
Energy: -2.5763187325069934
Energy: -2.7919603716442083
Energy: -2.684099979249958
Energy: -2.351656116955107
Energy: -2.2413590096697735
Energy: -2.6233271068634005
Energy: -2.534720425793085
Energy: -2.3845836966522707
Energy: -2.260321686369471
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Energy: -2.881779956138556
Energy: -2.6768540632184425
Energy: -2.893492806788735
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Energy: -2.2206828484104446
Energy: -2.583089393138704
Energy: -2.5875855875521503
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Energy: -2.6623953401806073
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Energy: -2.3402269456528795
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Energy: -2.609066175775676
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Energy: -3.38315979513115
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Energy: -4.676770017454472
Energy: -2.8264801026219835
Energy: -3.1663928665857086
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Energy: -2.368872039873852
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Energy: -2.328551678512434
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Energy: -2.92095290353528
Energy: -3.650009820786659
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Energy: -2.7603799032574803
Energy: -2.400806900203196
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Energy: -1.8642073323639923
Energy: -2.711947434792132
Energy: -2.2480987607585923
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Energy: -2.7054978369533087
Energy: -2.3774132545078563
Energy: -1.8335450141108138
Energy: -2.7429339692232473
Energy: -4.753890538622189
Energy: -3.29033954186638
Energy: -2.5305302282976543
Energy: -2.3497994382893093
Energy: -2.647686115818011
Energy: -3.1127955859639016
Energy: -2.4350033490269114
Energy: -2.494283104017546
Energy: -2.5996728254700585
Energy: -2.481651473501476
Energy: -2.9077906114503564
Energy: -2.2534286364263867
Energy: -3.771884495448625
Energy: -2.883943481141653
Energy: -2.175734588829337
Energy: -3.644034863070027
Energy: -2.6002455123202766
Energy: -2.422333695025804
Energy: -2.8274862717705878
Energy: -2.2205632244398372
Energy: -2.7614926218383378
Energy: -2.3888230371313295
Energy: -2.240113980683169
Energy: -2.678884891398271
Energy: -2.4412680842223615
Energy: -2.742733863534541
Energy: -2.8461660943253952
Energy: -2.3968390793345

minimum gb energy = -4.817607930189644 eV
minimum distance =  2.30537313502398 Angstroms
sigma value = 27


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

Energy: 0.9076655628205864
Energy: -2.4949664572745496
Energy: -5.103239804521553
Energy: -4.968867182881099
Energy: -5.334888544218864
Energy: -5.195564095336867
Energy: 0.8803935746300384
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Energy: -2.5833512885227714
Energy: -5.081875599098875
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Energy: 0.8176294157243815
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Energy: -5.342586646786266
Energy: -5.256441894534546
Energy: -2.7487643988340875
Energy: -5.380574310998697
Energy: -2.018571355431924
Energy: -2.3356495360277663
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Energy: -2.5958687426346385
Energy: -2.121557435808205
Energy: -5.14010288995491
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Energy: 0.8465697168455373
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Energy: -5.711682716963988
Energy: -1.949854246318915
Energy: -4.316164739286839
Energy: -5.579777764908304
Energy: 0.9112957557153478
Energy: -4.776873581211527
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Energy: -2.3522752929933817
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Energy: -4.276225016468683
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Energy: 0.9087405530298439
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Energy: -5.078865886880929
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Energy: -2.800148777380838
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Energy: 0.7846971959748698
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Energy: -5.370942176489146
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Energy: -5.293134396780785
Energy: -2.488563882274185
Energy: -4.3314439947278816
Energy: -2.662024552318468
Energy: 0.8487887578489065
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Energy: -4.882782849620438
Energy: -5.461806059243628
Energy: -4.687816026473246
Energy: -4.206721576003196
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Energy: -5.1519072541062965
Energy: -5.353849210044428
Energy: -4.5261138880647405
Energy: -5.144447486723502
Energy: -5.645644862125209

minimum gb energy = -5.711682716963988 eV
minimum distance =  2.2220953725814 Angstroms
sigma value = 19


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

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Energy: -2.110020671629947
Energy: -1.167859269864725
Energy: -0.7704966364432695
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Energy: -1.2475455801017217
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Energy: -2.083406393945729
Energy: -1.5860079549000003
Energy: -1.9787265300600587
Energy: -1.3263415458639407
Energy: -1.4276088205447457
Energy: -2.0212756066627917
Energy: -1.5953385071598574
Energy: -1.8735075335880995
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Energy: -1.9411671040643088
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Energy: -1.7681042843403463
Energy: -1.8340222794459722
Energy: -1.695316448416895
Energy: -1.9571447358276048
Energy: -1.691640043778612
Energy: -1.8736013352680125
Energy: -1.802993263262666
Energy: -1.4497392320011178
Energy: -1.7552707352841592
Energy: -1.6664105327606096
Energy: -1.6460701152888393
Energy: -1.7834522612314467
Energy: -1.7047113691084577
Energy: -1.5452434789454461
Energy: -1.8428069959192412
Energy: -1.656620111694511
Energy: -1.94412120879303
Energy: -1.6888783728490109
Energy: -1.7076009495903384
Energy: -1.7454832933161082
Energy: -1.2035653695929087
Energy: -1.6114854023538625
Energy: -1.1086527135566746

minimum gb energy = -3.288612949345715 eV
minimum distance =  2.278825692222 Angstroms
sigma value = 101


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

Energy: -1.9550490327937853
Energy: -1.1579534387093495
Energy: -1.3925346170377908
Energy: -1.5427052752985462
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Energy: -1.804274047328819
Energy: -3.2502974770264466
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Energy: -1.3795046196990344
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Energy: -1.3218660516885892
Energy: -1.4911578579272535
Energy: -1.5215342173739494
Energy: -2.131515210875767
Energy: -1.7952067810851968
Energy: -2.6384845087627395
Energy: -1.553412871342248
Energy: -1.6235917054358662
Energy: -1.69245977613197
Energy: -1.5811203001658778
Energy: -1.7526030431418598
Energy: -2.209021261626946
Energy: -1.6380503269243851
Energy: -1.5802998262066033
Energy: -1.5743385888290118
Energy: -1.59344552004388
Energy: -1.4849596175417157
Energy: -2.159137740586978
Energy: -1.552835016875834
Energy: -1.4448498470949516
Energy: -1.5427861951719606
Energy: -3.1255445909249513
Energy: -1.7870914621645357

minimum gb energy = -3.2502974770264466 eV
minimum distance =  2.30268359021319 Angstroms
sigma value = 33


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

Energy: 0.01658581534265397
Energy: -3.737063584464841
Energy: -1.6321594457050985
Energy: 0.017973093896190378
Energy: -3.870151208320658
Energy: -3.197448466962414
Energy: 0.2751251948509863
Energy: -4.122867542952513
Energy: -4.047455992956773
Energy: -1.4087168401790504
Energy: -4.090069979889848
Energy: -1.7476373495537123
Energy: 1.2599400223163015
Energy: -3.386168735482345
Energy: -3.1174139028230385
Energy: -3.045524563394134
Energy: -3.6185615849188513
Energy: -3.341935495819826
Energy: 0.27512522930284805
Energy: -4.18488695292165
Energy: -4.083032591431358
Energy: -1.3997434009134149
Energy: -4.045585943500117
Energy: -1.7476376961124669

minimum gb energy = -4.18488695292165 eV
minimum distance =  2.410229131607 Angstroms
sigma value = 1