Model name: model_name=Sim_LAMMPS_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_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=3.6041286587715153
cohesive_energy=4.1733431075240155
mass=55.845
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=180.0
Max. denominator: max_denominator=8
Atom deletion cutoff distance (as fraction of lattice parameter): cutoff_distance=0.5
Min. number unit cell repetitions along x direction: x_repeat=1
Min. number unit cell repetitions along z direction: z_repeat=1
Min. cell height (Angstroms): min_cell_height=10.0
Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25


Isolated atom energy: 0.0 eV

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

Energy: 0.016225713223822484
Energy: 1.4754654735305979
Energy: 0.016225713223822484
Energy: 1.4754654735305979
Energy: 0.016225713223822484
Energy: 1.4754654735302823
Energy: 1.4754654735305979
Energy: 1.025905421246927
Energy: 1.4754654735309134
Energy: 1.0259054212475578
Energy: 1.4754654735309134
Energy: 1.0259054212472425
Energy: 0.016225713223822484
Energy: 1.4754654735305979
Energy: 0.016225713224137985
Energy: 1.4754654735309134
Energy: 0.016225713223822484
Energy: 1.4754654735302823
Energy: 1.4754654735309134
Energy: 1.0259054212475578
Energy: 1.475465473531229
Energy: 1.0259054212472425
Energy: 1.475465473531229
Energy: 1.0259054212472425
Energy: 0.016225713223822484
Energy: 1.4754654735305979
Energy: 0.016225713223822484
Energy: 1.4754654735309134
Energy: 0.016225713223822484
Energy: 1.4754654735305979
Energy: 1.4754654735302823
Energy: 1.025905421246927
Energy: 1.4754654735302823
Energy: 1.0259054212472425
Energy: 1.4754654735305979
Energy: 1.0259054212475578

minimum gb energy = 0.016225713223822484 eV
minimum distance =  2.40092373425458 Angstroms
sigma value = 1


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

Energy: -3.0760361817403656
Energy: -2.2433662431346297
Energy: -3.0106116711959996
Energy: -2.252600468185978
Energy: -3.0214760986456066
Energy: -2.2479942057167173
Energy: -2.758377400917805
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Energy: -2.194477287906172
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Energy: -2.4686393257476063
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Energy: -3.65936923589485
Energy: -2.2533251661286116
Energy: -3.79465948292469
Energy: -2.306515790743584
Energy: -3.851371380352034
Energy: -2.2778428868551654
Energy: -2.148207879655697
Energy: -2.6581522691967594
Energy: -2.347425526315022
Energy: -2.6826366253575653
Energy: -2.2712072894666027
Energy: -2.6125553089333895
Energy: -2.6069182674560114
Energy: -2.224644544480708
Energy: -2.2514040839685534
Energy: -2.451228005730511
Energy: -3.7884905850896633
Energy: -2.3327060926128644
Energy: -2.3807733996728455
Energy: -2.641910347690203
Energy: -2.3618731991624355
Energy: -2.5887327995511025
Energy: -2.3240565805121283
Energy: -2.5218233739311353
Energy: -3.7399033079413884
Energy: -2.3199049938038954
Energy: -3.612511192392754
Energy: -2.348263029941119
Energy: -3.497342950591446
Energy: -2.330940551528819
Energy: -2.3183661037883074
Energy: -2.40668329994662
Energy: -2.494365325493891
Energy: -2.431461657531861
Energy: -2.5077952135251587
Energy: -2.719007638896837

minimum gb energy = -3.983216026274986 eV
minimum distance =  2.32601400555031 Angstroms
sigma value = 33


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

Energy: -1.7308980206918452
Energy: -2.1334855059654076
Energy: -1.7101250876187468
Energy: -1.901893957549978
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Energy: -1.7671743393674582
Energy: -2.093088612483143
Energy: -1.9031883109874075
Energy: -2.0007399356395807

minimum gb energy = -2.8381721001575033 eV
minimum distance =  2.3157390524277 Angstroms
sigma value = 51


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

Energy: 1.1137656000513914
Energy: -1.5445236648725433
Energy: 1.1137655992870379
Energy: -1.3291960622715704
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Energy: -1.196323389110655
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Energy: -1.2884862678802234
Energy: -1.599482313021837
Energy: -1.2706506673276485
Energy: -1.5168123112595433

minimum gb energy = -2.1728709564317157 eV
minimum distance =  2.35200061538654 Angstroms
sigma value = 19


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

Energy: 0.8551558741073628
Energy: 0.7587576299088467
Energy: 0.8551558739352729
Energy: 0.758757629908253
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Energy: 1.1643458337169033
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Energy: -1.033802860038676
Energy: 0.7293416511447408
Energy: -0.9554021181807696
Energy: 0.7293416511447408
Energy: 0.826147563790244
Energy: 0.8553281262054838
Energy: 0.8261473071155376
Energy: 0.8553275029618761
Energy: 0.8261455959371279
Energy: 0.8553266562387837
Energy: 0.826286698716466
Energy: 0.8550567346310428
Energy: 0.8262852932145671
Energy: 0.8550564616566109
Energy: 0.8262801714820567
Energy: 0.8550561067545542
Energy: 1.0361734321210065
Energy: 0.7288662399557992
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Energy: 0.7288662399563929
Energy: -0.8700291700457953
Energy: 0.7288662399557992
Energy: 0.7252952503915091
Energy: -1.0825264716583838
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Energy: 0.8262803922092089
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Energy: -0.9775829748428363
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Energy: -1.0756323843117244
Energy: 1.1642714055357068
Energy: -1.0164022536668234
Energy: 1.1642714055327386
Energy: 0.8551558741132997
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Energy: 0.8551558739471469
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Energy: -1.091764630096306
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Energy: -0.9686472262389864
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Energy: -1.0347649378028003
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Energy: -1.326683581831634
Energy: 0.7251771025636031
Energy: -1.3770422601203791
Energy: 0.7251771023986106
Energy: -1.130986492804926

minimum gb energy = -1.4880401827565939 eV
minimum distance =  2.33506982439188 Angstroms
sigma value = 27


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

Energy: -1.6228346073512252
Energy: 0.7145580720150724
Energy: -1.7788852243852895
Energy: 0.7145580722970636
Energy: -1.7842085670399803
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Energy: -1.581185596717807
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Energy: -1.698533558929146
Energy: -1.578464082717971
Energy: -1.737557561633382
Energy: 0.6827099692347144
Energy: -1.6043977089600545
Energy: 0.6827099691867243
Energy: -1.6048774567810213
Energy: 0.6827099691271332
Energy: -1.5913572135356986
Energy: -1.6937748228249487
Energy: 0.7054034500826716
Energy: -1.7251480118496314
Energy: 0.7054034500565284
Energy: -1.6398879588087074
Energy: 0.7054034500288976
Energy: -1.6095108950269745
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Energy: -1.5761803124350906
Energy: 0.7127515678356642
Energy: -1.6096422845804441
Energy: 0.7127515630998518
Energy: -1.6487642640158846
Energy: -1.7864353338201178
Energy: -1.7271458081831976
Energy: -1.7990001132276772
Energy: -1.5560196420769827
Energy: -1.796674632206892
Energy: -1.5554862963065066
Energy: -1.6256165470995472
Energy: -1.5463345741346575
Energy: -1.7572366814713156
Energy: -1.5178343879311533
Energy: -1.7296629751234835
Energy: -1.736251942404354
Energy: -1.6915105204275052
Energy: -1.8440262976951347
Energy: -1.595249906389965
Energy: -1.776244328143758
Energy: -1.5947379381089308
Energy: -1.6828037167063012
Energy: 0.6819208873080714
Energy: -1.7168792457845279
Energy: 0.681920887533347
Energy: -1.716035600625618
Energy: 0.6819208873967141
Energy: -1.6814031170365424
Energy: -1.589049048743874
Energy: -1.6677084473967227
Energy: -1.6379091400893748
Energy: -1.5874403671267738
Energy: -1.6428918604961722
Energy: -1.3726666715008349
Energy: 0.7035345592421609
Energy: -1.3892165068058706
Energy: 0.7035345592421609
Energy: -1.7208376098027012
Energy: 0.7035345592407067
Energy: -1.3423704653929656
Energy: -1.6988359775030109
Energy: -1.3458779261253808
Energy: -1.5414357013510642
Energy: -1.3462155263491233
Energy: -1.5454490548326838

minimum gb energy = -1.8440262976951347 eV
minimum distance =  2.34739585048623 Angstroms
sigma value = 9


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

Energy: 0.9571812304350498
Energy: -2.4316601159644216
Energy: -1.9932601533436656
Energy: -2.4870539123134545
Energy: -1.996197529067686
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Energy: -2.4309288598223504
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Energy: -3.051427509556051
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Energy: -2.713279630598989
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Energy: -2.0913852301881506
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Energy: -1.9689441014211524
Energy: -2.868544557351246
Energy: -1.9197646737119356
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Energy: -1.9618754332501922
Energy: -2.3890642673958165
Energy: -2.7444123033777132
Energy: -2.060423771676946
Energy: -2.5274895870694594
Energy: -1.9412421507651634
Energy: -2.7365876512391716
Energy: -2.010246511677586
Energy: -2.5260517659937043
Energy: -2.480216648996814
Energy: -2.588387848856554
Energy: -2.776282893590812
Energy: -2.568060233363897
Energy: -2.5003037013591225
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Energy: -2.4503480267353974
Energy: -2.136775938626786
Energy: -2.5288726262160424
Energy: -2.1956831455460994
Energy: -2.1822173017250464

minimum gb energy = -4.486272866245007 eV
minimum distance =  2.29535996571156 Angstroms
sigma value = 57


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

Energy: 0.5714378933587879
Energy: 0.5730311244466494
Energy: 0.5714378933597182
Energy: 0.5730311244410686
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Energy: -2.5063633086527837
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Energy: -2.8916490401137533
Energy: -3.0286403707573557
Energy: -1.9472944402100842
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Energy: -1.9498143167788473
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Energy: -1.9499301950343957
Energy: 0.572972434793451
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Energy: -2.144575313732848
Energy: -2.5068712848756434
Energy: -2.1392545115628274
Energy: -2.2128039277481126
Energy: -2.4742482355138518
Energy: -2.601920970242627
Energy: -2.156235295386135
Energy: -2.7000920565263664
Energy: -2.1563925346672184
Energy: -2.265871278045224
Energy: -2.1600618596362424
Energy: 0.5714378933587879
Energy: 0.5730311244466494
Energy: 0.5714378933597182
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Energy: -2.90087930400914
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Energy: -2.3133791637991394
Energy: -2.244820605241895
Energy: -2.4355792946974657
Energy: -2.006667861512452
Energy: 0.5729731601470656
Energy: -1.9468939025423195
Energy: 0.5729731601479956
Energy: -2.0811504491873114
Energy: 0.5729731601479956
Energy: -2.833400629634195
Energy: -3.288496402265746
Energy: -2.752318132633014
Energy: -2.8877311022234067
Energy: -2.875488989806233
Energy: -3.1343874789673913
Energy: 0.5497208114290265
Energy: -2.469743441055775
Energy: 0.5497187140768597
Energy: -2.1720091323448076
Energy: 0.5497204818573851
Energy: -2.3342753185484213
Energy: -2.188743118492626
Energy: -2.3173244428048574
Energy: -2.144151702073808
Energy: -2.2323480488767564
Energy: -2.1564691133368643
Energy: -2.3267204789626716
Energy: -2.607915657800171
Energy: -2.92549876017725
Energy: -2.338883060674349
Energy: -2.815647365659067
Energy: -2.8070886797714025
Energy: -2.5453373906148435

minimum gb energy = -4.3152090651646855 eV
minimum distance =  2.3746186422984 Angstroms
sigma value = 11


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

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Energy: -2.6565879142807636

minimum gb energy = -4.0398369174342434 eV
minimum distance =  2.33724170044748 Angstroms
sigma value = 41


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

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minimum gb energy = -2.90941247244358 eV
minimum distance =  2.31280646190872 Angstroms
sigma value = 33


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

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Energy: -2.6702673256214435
Energy: -3.1601569308680655

minimum gb energy = -5.419222065116906 eV
minimum distance =  2.38170081779297 Angstroms
sigma value = 67


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

Energy: -2.099735342750159
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Energy: -2.556350060796172

minimum gb energy = -2.556350060796172 eV
minimum distance =  2.39191617612478 Angstroms
sigma value = 3


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

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Energy: -3.4087985570914667

minimum gb energy = -5.172646586437265 eV
minimum distance =  2.36083596611626 Angstroms
sigma value = 81


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

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Energy: -1.7685981450865942
Energy: -2.048952879367078
Energy: -1.8144895220372512
Energy: -2.328234047042706
Energy: -1.7836685496057427
Energy: -2.0421267228374202
Energy: -2.3126996229802685
Energy: -2.081641013829511
Energy: -1.6749072846829014
Energy: -2.2534530952389
Energy: -2.7516981855728657
Energy: -2.0134118083333594
Energy: -1.9244191659749836
Energy: -2.4121992798877363
Energy: -1.8218236607304863
Energy: -2.345616862835606
Energy: -1.908720928714233
Energy: -2.597750553456405
Energy: -3.2103968026494383
Energy: -2.058040086411811
Energy: -2.8615167940949
Energy: -2.0009246499602344
Energy: -2.9459705233947284
Energy: -2.018742968998932
Energy: -1.8314035020656736
Energy: -2.484755147775649
Energy: -1.8100529589943493
Energy: -2.4561411991937994
Energy: -1.8172813400066692
Energy: -2.4211267805490166
Energy: -1.8527020793758382
Energy: -1.9609860944679438
Energy: -1.8531805422338556
Energy: -1.9112871181867854
Energy: -1.852739533172672
Energy: -1.886381173823629

minimum gb energy = -3.847403040457787 eV
minimum distance =  2.33972021699025 Angstroms
sigma value = 43


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

Energy: -2.048490236617553
Energy: -1.8265062127722969
Energy: -1.765499670556843
Energy: -1.6014652655360238
Energy: -1.7090592905716335
Energy: -1.5997854505114733
Energy: -1.4474002797952974
Energy: -2.159494873860161
Energy: -1.4559004479277007
Energy: -2.355218981145033
Energy: -1.5323038500824517
Energy: -1.7887645598417607
Energy: -1.5991386548830693
Energy: -1.7664799293203572
Energy: -1.8602987348048021
Energy: -1.4088461193920867
Energy: -1.7101866866394495
Energy: -1.369515410642989
Energy: -1.5910384989840993
Energy: -1.6530924482155371
Energy: -1.607216261428312
Energy: -1.6684251873171063
Energy: -1.6519763535165441
Energy: -1.8018006556859432
Energy: -1.9228717434061167
Energy: -1.6691286583086897
Energy: -1.6124060809857665
Energy: -1.989879325208011
Energy: -1.6656807674178857
Energy: -1.7728827669834182
Energy: -1.5808653289668062
Energy: -1.7408390699812604
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Energy: -1.939430067416634
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Energy: -1.7202172801323392
Energy: -1.664340517097348
Energy: -1.5431684530384298
Energy: -1.8147509224671745
Energy: -1.4426939537463035
Energy: -1.707891714793779
Energy: -1.603154171943152
Energy: -1.7754584179401351
Energy: -1.6882959354814515
Energy: -1.7209439439006622
Energy: -1.8089932016556587
Energy: -1.7166278784572493
Energy: -1.7845684106897517
Energy: -2.1320380265698717
Energy: -1.9682661878320258
Energy: -1.6574377475909507
Energy: -1.7815446931312222
Energy: -1.53003291005995
Energy: -1.7188729190987244
Energy: -1.7818155112630532
Energy: -1.4466966123555356
Energy: -1.9960222736046087
Energy: -1.5037068145186705
Energy: -1.9573901777552603
Energy: -1.598461129520699
Energy: -1.621296018051648
Energy: -1.6256487878960197
Energy: -1.3317670507376094
Energy: -1.6188571530804827
Energy: -1.744635362179541
Energy: -1.6248973293755054
Energy: -1.9933478890762026
Energy: -1.584586498201725
Energy: -2.008325008482589
Energy: -1.5720659804983146
Energy: -1.8833707393059818
Energy: -1.575546407397862
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Energy: -1.8945188582569417
Energy: -2.0297317933847974
Energy: -1.62896416421502
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Energy: -1.9121120697730818
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Energy: -1.6482016427791593
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Energy: -1.8357397250943697
Energy: -1.8581745992219763
Energy: -1.940576769687249
Energy: -1.880521775467598
Energy: -1.9851146367677701
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Energy: -1.7776923975380685
Energy: -1.6516316354934382
Energy: -1.833254540018454
Energy: -1.7158410261417485
Energy: -1.6610403274776402
Energy: -1.6635900856134112
Energy: -1.9375918099977367
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Energy: -1.7159485294408896
Energy: -1.6358259982299355
Energy: -1.4460563052718136
Energy: -1.6684432257446407
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Energy: -1.7930755603415105
Energy: -1.6152506549120191
Energy: -1.7393667464576366
Energy: -1.5805689865935668
Energy: -1.7011691365305315
Energy: -1.7651485799168891
Energy: -1.9066072848250677
Energy: -1.682373460972291
Energy: -1.6173975186258245
Energy: -1.9213894724615697
Energy: -1.6468961066661107
Energy: -1.7403478041402496
Energy: -1.2773785064379786
Energy: -1.4664269386782112
Energy: -1.2536984787975372
Energy: -1.4485907553617259
Energy: -1.26281783974344
Energy: -1.935470515958877
Energy: -1.7736687820277488
Energy: -1.7459481748712051
Energy: -1.7146792101876212
Energy: -1.8398785399886672
Energy: -1.546527922122779
Energy: -1.6027030873245915
Energy: -1.959827545744631
Energy: -1.5141821315538333
Energy: -1.9933485455099254
Energy: -1.5461483817102728
Energy: -1.8983493868085093
Energy: -1.546802221693713
Energy: -1.670921519227052
Energy: -1.5325933838986285
Energy: -1.625583621735921
Energy: -1.5517183045742602
Energy: -1.809465330741999
Energy: -1.3087887662209075
Energy: -1.6469055181847836
Energy: -1.5381050073761253
Energy: -1.5247948579852582
Energy: -1.7188376712468065
Energy: -1.5062615123753451
Energy: -1.6641303942760595
Energy: -2.0082086631291274
Energy: -1.7031631637161506
Energy: -1.9933955020608138
Energy: -1.9495934137817943
Energy: -1.988178738386226
Energy: -1.6036533188196402
Energy: -1.6942003172049682
Energy: -1.481368196621863
Energy: -1.6696612557657158
Energy: -1.5437460791836133
Energy: -1.7156442052560392
Energy: -1.7948305038012917
Energy: -1.7837912232800293
Energy: -1.7683044458424715
Energy: -1.7683735010123145
Energy: -1.798340466507201
Energy: -1.6061930286917172
Energy: -2.4056520471916905
Energy: -1.5241993270691907
Energy: -2.4431297057424195
Energy: -1.8204491114235375
Energy: -2.4040403200804508
Energy: -1.4262065076895998
Energy: -1.6639712535191864
Energy: -1.690665985484368
Energy: -1.7568227173256465
Energy: -1.9302276044672178
Energy: -1.7056671316088623
Energy: -1.6243857618782136

minimum gb energy = -2.4431297057424195 eV
minimum distance =  2.3740471215256 Angstroms
sigma value = 57


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

Energy: -1.9974033646143974
Energy: -2.343164080557971
Energy: -1.994283456421878
Energy: -2.2010444582426913
Energy: -1.9862570305152953
Energy: -2.172416126483824
Energy: -1.7984363373318342
Energy: -2.1485850524452714
Energy: -1.89016569694407
Energy: -2.1402154916076017
Energy: -1.8290503457844953
Energy: -2.1608433553744026
Energy: -1.590314481283612
Energy: -1.5470455468848978
Energy: -1.7199298669223062
Energy: -2.075768909278197
Energy: -1.477334941946922
Energy: -1.6821047943969247
Energy: -1.732357658205224
Energy: -2.3602073694089847
Energy: -1.5915907374169878
Energy: -2.2763318479228287
Energy: -1.726906544991219
Energy: -2.0991248714225295
Energy: -1.8707079995791367
Energy: -1.837785532511176
Energy: -2.0459068948893164
Energy: -1.8373093167739818
Energy: -1.8058561842668697
Energy: -1.82556450254526
Energy: -2.1714623752602584
Energy: -2.030522227458068
Energy: -1.9823193642676395
Energy: -2.257095093604485
Energy: -1.9373644604540932
Energy: -2.171382535227065
Energy: -1.8201165207935521
Energy: -1.8079607597211014
Energy: -1.759910406487268
Energy: -1.9893063871719197
Energy: -1.7754226395147448
Energy: -2.026710321508576
Energy: -1.9600162027483214
Energy: -2.051776001734335
Energy: -2.164880838392549
Energy: -2.1408686090026783
Energy: -1.8976830416442818
Energy: -2.1463198650726145
Energy: -1.778904847661224
Energy: -2.0350068349338817
Energy: -1.8211631588218367
Energy: -2.1661247028665085
Energy: -1.852924996853764
Energy: -2.2301591759116928
Energy: -2.1198811769894603
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Energy: -2.2090097751297555
Energy: -2.595603579753773
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Energy: -2.105510232909811
Energy: -1.7630023484111748
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Energy: -1.733928175850327
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Energy: -1.7998831289128534
Energy: -1.8745546457778983
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Energy: -2.1404927727983725
Energy: -2.344108714753711
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Energy: -2.3032297825770693
Energy: -2.221110358671372
Energy: -1.814134544902502
Energy: -1.7157060552722423
Energy: -1.959586299984995
Energy: -2.1907899394795605
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Energy: -1.7256469994456516
Energy: -1.887180965684338
Energy: -2.196436208425631
Energy: -1.8483203247651496
Energy: -2.048572410688162
Energy: -1.835499134319458
Energy: -2.043969795741682
Energy: -2.2696099494230073
Energy: -2.1762645069392
Energy: -1.8623580019573907
Energy: -2.193139674025596
Energy: -1.8295108446186987
Energy: -2.1836559595670124
Energy: -2.1553734806006766
Energy: -1.8989244935496625
Energy: -2.2448931677068145
Energy: -2.440169305564849
Energy: -2.137173433003732
Energy: -1.992051890270509
Energy: -1.8072044813008128
Energy: -1.879844717953103
Energy: -1.9246347138454014
Energy: -1.8760441181739345
Energy: -1.9758053217641167
Energy: -1.9138548067085952
Energy: -2.340975748006226
Energy: -2.013776788481634
Energy: -2.3543402377026665
Energy: -1.9773043789868172
Energy: -2.030815581542691
Energy: -1.9750736727850247
Energy: -1.8866033946925895
Energy: -2.034940521290712
Energy: -1.9714062074689633
Energy: -2.010366038815496
Energy: -1.7721090563007822
Energy: -2.153572153901368
Energy: -1.737850521410544
Energy: -2.350581811971796
Energy: -1.8937947637191357
Energy: -2.1052751682143946
Energy: -1.8132816968687717
Energy: -2.098869619639729
Energy: -1.9209854188207964
Energy: -1.812164066911901
Energy: -2.1230631748307265
Energy: -1.8460498090709412
Energy: -2.0103795021163733
Energy: -1.851803086565987
Energy: -2.20914503963784
Energy: -2.1125535297302926
Energy: -2.2301466436126924
Energy: -2.021710759109787
Energy: -2.2248756289201306
Energy: -2.1404162399122537
Energy: -1.9198562315075083
Energy: -1.970717998591508
Energy: -1.812164079099201
Energy: -1.9008962408589618
Energy: -1.80254717219845
Energy: -1.9114979485000207

minimum gb energy = -2.595603579753773 eV
minimum distance =  2.39609173166058 Angstroms
sigma value = 17


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

Energy: -2.0977007022885426
Energy: -1.7781745081951328
Energy: -1.9589140661081095
Energy: -1.6056019733318356
Energy: -1.9636095279589652
Energy: -1.6181419348633135
Energy: -1.969605597417989
Energy: -1.920997799949039
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Energy: -1.810973678269043
Energy: -1.9843556218947804
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Energy: -1.9680411086721254
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Energy: -1.9946253786153192
Energy: -1.460719431451591
Energy: -2.237065013177182
Energy: -1.7293218430057804
Energy: -2.1341313188640005
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Energy: -1.8707728428453623
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Energy: -1.8876029231153428
Energy: -1.7048160879277818
Energy: -1.8507673021238689
Energy: -1.8311369175414476
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Energy: -1.898095244470918
Energy: -2.1607228360132873
Energy: -1.9038438033452485
Energy: -1.891630674950566
Energy: -1.9608983961647477
Energy: -1.8538459142060326
Energy: -1.8635888639449614
Energy: -2.126862235146861
Energy: -1.9017302291853593
Energy: -2.1021457535265937
Energy: -1.9846976444708893
Energy: -2.1010220832119146
Energy: -1.9022590487909248
Energy: -2.0754410292536463
Energy: -1.8723536650867671
Energy: -1.8818350416096294
Energy: -1.8853675510347565
Energy: -1.9632536300314107
Energy: -1.8733758229331727
Energy: -1.834738739271086
Energy: -2.031595829877985
Energy: -1.7075901530650828
Energy: -2.0249552185060513
Energy: -1.7057817883603004
Energy: -2.028657756480971
Energy: -1.7588570083496768
Energy: -1.8621034815620425
Energy: -1.7528632190642885
Energy: -1.83815681391023
Energy: -1.6527531215821043
Energy: -1.8860509051119185
Energy: -1.754354011403376
Energy: -1.7899272420895933
Energy: -1.7573299307578643
Energy: -1.888778490402513
Energy: -1.752634249963234
Energy: -1.8684443101655197
Energy: -2.1090535232912706
Energy: -1.7935864689589496
Energy: -2.093582617868482
Energy: -1.838722086500342
Energy: -2.0925782622125073
Energy: -1.7859252153665
Energy: -1.761627927505715
Energy: -1.8847522556162994
Energy: -1.6800629664477225
Energy: -1.9169103026739596
Energy: -1.661929209674234
Energy: -1.914534752197577
Energy: -1.9390540962190317
Energy: -2.034153931431381
Energy: -1.9267838956566465
Energy: -1.9145299093812573
Energy: -1.9265181089978052
Energy: -1.8999556106446154
Energy: -1.87667953627302
Energy: -1.919692905321277
Energy: -1.885317765867622
Energy: -1.933123373587197
Energy: -1.8696291096814888
Energy: -1.9009129038990817
Energy: -1.8063484721985505
Energy: -1.7843589161564417
Energy: -1.807314964685942
Energy: -1.7800364621741482
Energy: -1.8067904436528879
Energy: -1.7646635449747174

minimum gb energy = -2.237065013177182 eV
minimum distance =  2.35912302482645 Angstroms
sigma value = 17


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

Energy: -2.662406825314048
Energy: -2.560711869707423
Energy: -2.311645574643066
Energy: -2.6539117962655534
Energy: -2.403905849076441
Energy: -2.6823647306491787
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Energy: -2.4305489909808977
Energy: -2.4767415897890785
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Energy: -2.5285198474763475
Energy: -2.445950486858052
Energy: -2.3302559017876003
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Energy: -2.209840808571674
Energy: -2.3333344357597054
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Energy: -2.131611033295232
Energy: -2.6089871204525843
Energy: -2.335925184801773
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Energy: -2.125290806332646
Energy: -2.6064120217551925
Energy: -2.4309065726068293
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Energy: -2.4634645983760786
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Energy: -2.3827056681295975
Energy: -2.398986349982438
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Energy: -2.3003507070441676
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Energy: -2.3085355295896846
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Energy: -2.3805420102694126
Energy: -2.8258886398356133
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Energy: -2.342555082419213
Energy: -2.413413536019586
Energy: -2.1476775376076787
Energy: -2.3609353000427182

minimum gb energy = -2.8853903610157 eV
minimum distance =  2.36962563460464 Angstroms
sigma value = 57


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

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Energy: -3.105525139931895
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Energy: -2.9302993594300943
Energy: -2.9702905918978915
Energy: -2.7612439169917646
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Energy: -2.958561150665632
Energy: -2.9014987786917286
Energy: -2.9299065153403605
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Energy: -2.889711255511571
Energy: -2.9238737103578267
Energy: -2.9051380683747907
Energy: -2.9814125093292816
Energy: -3.513324808636628
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Energy: -3.357953279855939
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Energy: -3.1187362040852826
Energy: -3.052896018176674
Energy: -2.9376265296268467
Energy: -3.066321511224584
Energy: -2.968073169631937

minimum gb energy = -3.6539294757465632 eV
minimum distance =  2.35320100666611 Angstroms
sigma value = 43


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

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Energy: -2.1543693508719253
Energy: -1.9105585364992093
Energy: -2.1427653615353663
Energy: -1.970065986525879

minimum gb energy = -2.3805850744491446 eV
minimum distance =  2.33972398168814 Angstroms
sigma value = 81


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

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Energy: -0.10265040586991818
Energy: 0.8104069816885908
Energy: -0.10265040586991818
Energy: 0.02955895334765777
Energy: -0.09978083103959628
Energy: 0.02955895334765777
Energy: -0.09978083103959628
Energy: 0.02955895334765777
Energy: -0.09978083103959628

minimum gb energy = -0.10266563695311526 eV
minimum distance =  2.45059252852584 Angstroms
sigma value = 3


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

Energy: -1.5358560644700563
Energy: -1.4724138896840437
Energy: -1.4922844276677771
Energy: -1.4786092408324258
Energy: -1.5183375610591345
Energy: -1.4801591937983272
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Energy: -1.6658415607667074
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Energy: -1.4502395977367903
Energy: -1.5048497075998533
Energy: -1.4760714789665441
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Energy: -1.4513453637247289
Energy: -1.651488626322548
Energy: -1.5879724795241827
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Energy: -1.733457030375988
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Energy: -2.7146300534605357
Energy: -1.5774620175051723
Energy: -1.516217900091381
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Energy: -1.9718721545315154
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Energy: -1.9758160362259491
Energy: -1.8523294148565959
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Energy: -1.8453089302522425
Energy: -1.5900061190052184
Energy: -1.7762938376824426
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Energy: -1.7310770183307473
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Energy: -1.607269820329746
Energy: -1.6156114237083345
Energy: -1.9276172562883882
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Energy: -2.9809364396216567
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Energy: -1.8886841492202444
Energy: -1.568636006712277
Energy: -2.2206430917715654
Energy: -1.655896093090903
Energy: -1.6404669869494806
Energy: -2.854184842491636
Energy: -1.6457396071861732
Energy: -1.5738770718964188
Energy: -1.6344319855949327
Energy: -1.7750314052193084
Energy: -1.7025571595146867
Energy: -1.6085403229696147
Energy: -1.756436356598082
Energy: -1.6172182492497678
Energy: -2.4614565901420375
Energy: -1.4851249972985487
Energy: -2.801304260698719
Energy: -1.522503902329865
Energy: -2.6353721076713845
Energy: -1.4917262620719438
Energy: -1.7349399007892268
Energy: -2.688419688774432
Energy: -1.5537503694105594
Energy: -2.323428780820543
Energy: -1.65749914163661
Energy: -2.3639875039426403
Energy: -1.6196906311936277
Energy: -1.7105889492753918
Energy: -1.4981666377076444
Energy: -1.7527641157778686
Energy: -1.5541132741947306
Energy: -2.3657071171467905
Energy: -1.5820991266975812
Energy: -3.865940660319295
Energy: -1.6464080502775895
Energy: -1.5276472243118433
Energy: -1.6856744939737471
Energy: -1.813776880881725
Energy: -1.582213463266805
Energy: -3.242540713465011
Energy: -1.7845345552919163
Energy: -3.0824123985966976
Energy: -1.8840352172340697
Energy: -3.0211158470013504
Energy: -1.9317955272375773
Energy: -1.8466869627091633
Energy: -1.4548158283124044
Energy: -1.7733196782914618
Energy: -1.4765118323425896
Energy: -1.8344339395509281
Energy: -1.488815118539256
Energy: -1.5265242111549502
Energy: -1.4276876727987475
Energy: -2.8603063146150127
Energy: -1.4988426154887184
Energy: -1.9941564999531431
Energy: -1.4263857367491026
Energy: -3.996775360870497
Energy: -1.5556481781938196
Energy: -3.7015717811254656
Energy: -1.573440023760937
Energy: -2.8158845934487347
Energy: -1.929840929190959
Energy: -3.299998137426346
Energy: -1.5385384909127555
Energy: -1.6801458373739138
Energy: -1.4855422111678709
Energy: -1.6679939293341361
Energy: -1.5370966444210779

minimum gb energy = -3.996775360870497 eV
minimum distance =  2.35581748840654 Angstroms
sigma value = 67


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

Energy: -4.239742519177756
Energy: -2.33770813491979
Energy: -3.297621687437241
Energy: -2.349367769213748
Energy: -3.9203333840022196
Energy: -2.344895060735103
Energy: -4.749575172883075
Energy: -5.354815685317454
Energy: -3.3082611712491685
Energy: -5.05151222082766
Energy: -4.869616529496838
Energy: -5.219470777861579
Energy: -3.0255516141992964
Energy: -2.8313775239713856
Energy: -2.992865976267263
Energy: -5.523171762546302
Energy: -3.2592075464823336
Energy: -4.896594415736744
Energy: -5.732485768494436
Energy: -2.945031912318387
Energy: -5.641731218923367
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Energy: -5.026546379605806
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Energy: -2.5798854992770734
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Energy: -3.06281181804297
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Energy: -3.669300807069754
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Energy: -4.436650599322936
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Energy: -5.061816396641369
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Energy: -3.293990151969409
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Energy: -3.05851921603833
Energy: -3.84986752622762
Energy: -2.934049025131039
Energy: -4.593346286937057
Energy: -2.522695509291835
Energy: -4.6362147866593455
Energy: -2.6594857915750887
Energy: -5.525691666549757
Energy: -3.4239394444069093
Energy: -5.302104562109359
Energy: -2.9996486139388217
Energy: -3.8270774759977964
Energy: -5.656412477907288
Energy: -2.5197696446182274
Energy: -5.06923428021378
Energy: -2.3994718035405813
Energy: -5.542232648040993
Energy: -4.803527439922323
Energy: -3.2233144086427226
Energy: -4.997066776656474
Energy: -4.179189713807304
Energy: -4.703935088374626
Energy: -3.065958057977006
Energy: -4.177782326238198
Energy: -3.3445343098974014
Energy: -4.4026402033409875
Energy: -3.081162200520035
Energy: -5.187905327037695
Energy: -2.70918054985023
Energy: -2.8616330646612944
Energy: -5.674015355205224
Energy: -2.5085657799661565
Energy: -5.342712193496781
Energy: -2.4953606459639013
Energy: -5.342572121195481

minimum gb energy = -5.754944898886727 eV
minimum distance =  2.39455898602236 Angstroms
sigma value = 33


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

Energy: -2.293021184309241
Energy: -1.736326833307783
Energy: -2.437696071307567
Energy: -1.6886521659779328
Energy: -2.2334090627324987
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Energy: -1.913839426302951
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Energy: -2.201903284069009
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Energy: -2.23917525152262
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Energy: -2.0495401518153074
Energy: -2.9154814687561195
Energy: -2.3018014350365528
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Energy: -2.0966597824962308
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Energy: -2.181239414676102
Energy: -3.0878745339725566
Energy: -2.122914420098366
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Energy: -3.0156653583000876
Energy: -3.223862529108593
Energy: -2.9698333039194824
Energy: -3.5029294777603237
Energy: -3.0273491765573426
Energy: -3.3119953655802603
Energy: -2.92235215377642
Energy: -2.542122684114784
Energy: -2.7380833867430345
Energy: -2.7243409661172633
Energy: -2.968063149825681
Energy: -2.583518154632591
Energy: -3.13936485596498
Energy: -4.148816268146347
Energy: -2.832909377169587
Energy: -3.978858438970982
Energy: -2.956202645597912
Energy: -3.9594425176572
Energy: -2.9198492472478574
Energy: -2.1298338445462437
Energy: -2.2914847410178023
Energy: -2.1129171808086
Energy: -2.409231517097252
Energy: -2.1011848749320188
Energy: -2.507418908774497

minimum gb energy = -4.3373786530535705 eV
minimum distance =  2.34450432220947 Angstroms
sigma value = 41


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

Energy: -2.227872792788235
Energy: -1.8622340743338743
Energy: -2.1585488008622677
Energy: -1.3683064273735994
Energy: -2.136970080437775
Energy: -1.3947333020498207
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Energy: -2.90003822607676
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Energy: -2.8895964583499114
Energy: -2.624155837905995
Energy: -1.7751527080109948
Energy: -2.6545333848860992
Energy: -2.964127878630128
Energy: -2.4683388030216227
Energy: -2.442805024992676
Energy: -2.467154173485193
Energy: -3.2812325078259965
Energy: -1.9494174667820638
Energy: -3.472163521865961
Energy: -1.9359369184640516
Energy: -3.885212263794032
Energy: -1.9375243738579402
Energy: -1.9894923920175491
Energy: -2.0447316092584913
Energy: -2.0003747240331675
Energy: -2.0163303898254985
Energy: -1.835572137436028
Energy: -1.956423453442071
Energy: -3.5815961707515847
Energy: -2.7883264443913713
Energy: -3.6763963273588525
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Energy: -3.6666566217414713
Energy: -2.9407162268548785
Energy: -3.3707332185653622
Energy: -1.7687688529208778
Energy: -3.132971874710742
Energy: -1.825220589468464
Energy: -3.6662830726020044
Energy: -1.815451636726006
Energy: -1.930537137232293
Energy: -2.415817545214172
Energy: -2.7017574655671868
Energy: -2.575409211694621
Energy: -1.7733018821679933
Energy: -2.5438137167061576
Energy: -2.9335884952376077
Energy: -2.228913479020259
Energy: -2.933130094147096
Energy: -2.322760324113843
Energy: -2.865942882816065
Energy: -2.3163388780046943
Energy: -3.5333282993603996
Energy: -2.5804535440746843
Energy: -3.421722611048464
Energy: -2.554524418371254
Energy: -3.4390981791030186
Energy: -2.533065648026765
Energy: -2.728389959866118
Energy: -2.451756647474523
Energy: -2.3802771591003964
Energy: -2.7460074020523098
Energy: -2.392433459767699
Energy: -2.643204890578638
Energy: -2.994417303848242
Energy: -2.752653237212146
Energy: -2.764898858171317
Energy: -2.627003383685571
Energy: -2.862744780175963
Energy: -2.4492192060057123
Energy: -2.264846913064539
Energy: -1.8406548818291617
Energy: -2.271384365108689
Energy: -1.8302732335381124
Energy: -2.3895429823147496
Energy: -1.7795609560956582
Energy: -2.030385213043103
Energy: -2.6256066744902773
Energy: -1.9596902111165666
Energy: -2.5637542756850142
Energy: -1.9806563516935392
Energy: -2.568468932194187

minimum gb energy = -3.885212263794032 eV
minimum distance =  2.36624329555631 Angstroms
sigma value = 11


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

Energy: -1.4178440166396358
Energy: -1.11335906730147
Energy: -1.3591548702670981
Energy: -1.0541506940952665
Energy: -1.331288020602562
Energy: -1.0454005402683504
Energy: -1.332577052100415
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Energy: -1.3465717153999985
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Energy: -1.346983514472995
Energy: -1.250688743500087
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Energy: -1.4401782597958446
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Energy: -1.168333856346572
Energy: -1.310356419771201
Energy: -1.359318668316592
Energy: -1.3736574932350474
Energy: -1.2740872068307123
Energy: -1.3239649918157435
Energy: -1.2503398517661861
Energy: -1.305563843997293
Energy: -1.5108165967450649
Energy: -1.2594049137075278
Energy: -1.427083216243867
Energy: -1.2881851375134836
Energy: -1.4524480338442483
Energy: -1.2728631982725198
Energy: -1.3213388823359788
Energy: -1.4880531312343788
Energy: -1.3027119570203352
Energy: -1.470865028711464
Energy: -1.43227074529334
Energy: -1.4703873800147318
Energy: -1.3989716208694345
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Energy: -1.4409524142229526
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Energy: -1.4546095318047416
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Energy: -1.320695523092714
Energy: -1.2457661773572157
Energy: -1.3898743053476843
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Energy: -1.4492506967034122
Energy: -1.2969091662134768
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Energy: -1.2996731346840835
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Energy: -1.332618215982886
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Energy: -1.3305229353114423
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Energy: -1.3609482407633873
Energy: -1.3158163211746596
Energy: -1.4330112601309721
Energy: -1.3364983440150822
Energy: -1.324362261036969
Energy: -1.3534473451909816
Energy: -1.3888941419028804
Energy: -1.2676496193141205
Energy: -1.4051835895136533
Energy: -1.2101914788759234
Energy: -1.3210618148276132
Energy: -1.2141409456522159
Energy: -1.2219894441299455
Energy: -1.2836170288392206
Energy: -1.5518473249554987
Energy: -1.3070414052005892
Energy: -1.019344409207399
Energy: -1.3080890782040058
Energy: -1.3923209352396089
Energy: -1.3641337794091055
Energy: -1.3866012102477983
Energy: -1.3587096674951622
Energy: -1.33336195168706
Energy: -1.3630781320098877
Energy: -1.3635413320644725
Energy: -1.4690958905006386
Energy: -1.409040381108502
Energy: -1.4149554925817625
Energy: -1.4050102983757793
Energy: -1.394935802103979
Energy: -1.3428461458437817
Energy: -1.430864802806009
Energy: -1.292246601948944
Energy: -1.4156052778166275
Energy: -1.2945631715890618
Energy: -1.3989631655158599
Energy: -1.3980754454451878
Energy: -1.3505340477743522
Energy: -1.4098290780627758
Energy: -1.2644008256101824
Energy: -1.4377592190898845
Energy: -1.4100597005543878
Energy: -1.4162323410936655
Energy: -1.4116692632743781
Energy: -1.419706070823334
Energy: -1.3965675497474428
Energy: -1.3859242835622116
Energy: -1.4042016676604197

minimum gb energy = -1.646501844714839 eV
minimum distance =  2.34225493985522 Angstroms
sigma value = 57


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

Energy: -1.7081945528607212
Energy: -1.1428388465110804
Energy: -1.844752384788079
Energy: -1.0900959469983889
Energy: -1.9322300734523987
Energy: -1.1785286654393274
Energy: -1.8116484142819298
Energy: -2.241283484341791
Energy: -1.9320345723566494
Energy: -2.241303754809661
Energy: -1.9319550207052383
Energy: -2.241226721607208
Energy: -1.4684698685777882
Energy: 0.6278970977119839
Energy: -1.425259617294932
Energy: 0.6278970977099273
Energy: -1.309677223674311
Energy: 0.6278970977109555
Energy: 0.11159124507180783
Energy: -1.0273354891309991
Energy: 0.11148557348215728
Energy: -1.3907257585447816
Energy: 0.10438813627072094
Energy: -1.4114299305359705
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Energy: 0.6272740087109999
Energy: -1.3253794741939675
Energy: 0.6272740087253962
Energy: -1.3246219164307866
Energy: 0.6272740087274529
Energy: -1.7517132874798425
Energy: -1.5672190929860208
Energy: -1.8193544267140198
Energy: -1.9010884945128332
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Energy: -1.9010557721798256
Energy: -1.6197097361562234
Energy: -1.1711055030313269
Energy: -1.9319167894468292
Energy: -1.1665992990731113
Energy: -1.931927313338859
Energy: -1.1479611493933732
Energy: -1.8132577475642544
Energy: -2.241300817778297
Energy: -1.931984160938877
Energy: -2.2412889837914465
Energy: -1.9321015174176068
Energy: -2.2412157011343647
Energy: -1.5258293671809655
Energy: 0.6278970977099273
Energy: -1.3231733013558993
Energy: 0.627897097713012
Energy: -1.3253551586915717
Energy: 0.6278970977099273
Energy: 0.11159301845430793
Energy: -1.45782416603918
Energy: 0.11148498097012119
Energy: -1.737399682618375
Energy: 0.10430408776687632
Energy: -1.737638041436855
Energy: -1.3863256154365713
Energy: 0.627274008728481
Energy: -1.3245974375414669
Energy: 0.6272740087120282
Energy: -1.3246323322403828
Energy: 0.627274008718198
Energy: -1.772000741085617
Energy: -1.9008696947229116
Energy: -1.9292596816552305
Energy: -1.9010802868485832
Energy: -1.9318826525504549
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Energy: -1.4626029634169733
Energy: -1.161500234288043
Energy: -1.8447227625660356
Energy: -1.142886657952901
Energy: -1.9292435443188667
Energy: -1.181275204399113
Energy: -1.8113529759745042
Energy: -2.241426170105162
Energy: -1.9321570282120895
Energy: -2.2413437911144936
Energy: -1.932040237614843
Energy: -2.241076286076185
Energy: -1.4762196864240427
Energy: 0.627897097713012
Energy: -1.3524344555013768
Energy: 0.6278970977119839
Energy: -1.3097790389395156
Energy: 0.6278970977088989
Energy: 0.11159357639871788
Energy: -0.995386960935873
Energy: 0.11148140044850105
Energy: -1.300653485935786
Energy: 0.10443424376537216
Energy: -1.3838184988634121
Energy: -1.2844076955672126
Energy: 0.6272740087305376
Energy: -1.3250972543607733
Energy: 0.6272740087202546
Energy: -1.3247663931816764
Energy: 0.6272740087233395

minimum gb energy = -2.241426170105162 eV
minimum distance =  2.32145161283427 Angstroms
sigma value = 9


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

Energy: -2.039772079214645
Energy: -1.9797397352943769
Energy: -2.045964432074565
Energy: -1.9801971483765133
Energy: -2.050440527887661
Energy: -1.9541143365895914
Energy: -2.1072132435359627
Energy: -1.820035685975259
Energy: -1.9376521142279683
Energy: -1.8337864204769216
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Energy: -1.8687823200783855
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Energy: -1.8864977690176516
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Energy: -2.0259413947019316
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Energy: -1.8192735533886655
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Energy: -2.037846633154073
Energy: -2.363216930269999
Energy: -1.9404745726861694
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Energy: -1.9095564762912096
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Energy: -1.9000798946714543
Energy: -1.9707300465119904
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Energy: -1.6861604149702079
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Energy: -1.8020279309659837
Energy: -2.0475866226120703
Energy: -1.7627258913378654
Energy: -1.8383080984691917
Energy: -1.7227553375548232
Energy: -1.7649425253820106
Energy: -1.7939332780024488
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Energy: -1.926442999396425
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Energy: -1.7332316019734582
Energy: -1.9992261096160862
Energy: -2.1032549596035937
Energy: -2.046546905969271
Energy: -1.8789842496613882
Energy: -2.1403290839885964
Energy: -1.6147975558569985
Energy: -1.9187955349876276
Energy: -1.6804632644393758
Energy: -1.869026380566898
Energy: -1.6695280011451645
Energy: -1.9733401130429002
Energy: -2.076666845367846
Energy: -2.0355815165873072
Energy: -2.0080821789621406
Energy: -1.9908132217242183
Energy: -2.0093541024762653
Energy: -1.9505138968597135
Energy: -1.8067196489962203
Energy: -1.863830403273657
Energy: -1.8031978854541146
Energy: -1.9605765584104484
Energy: -1.8869709412592328
Energy: -1.825940506276845
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Energy: -2.032428264289077
Energy: -2.538874062031356
Energy: -2.061233471775359
Energy: -2.3704100959023324
Energy: -2.0281593100172546

minimum gb energy = -2.538874062031356 eV
minimum distance =  2.35989623756955 Angstroms
sigma value = 27


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

Energy: -1.3157543898444635
Energy: -1.453072308594937
Energy: -0.5569074509121047
Energy: -1.403531713139725
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Energy: -1.8861109300645809
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Energy: -1.727013331054681
Energy: -1.75220650749012
Energy: -1.6443139235662891
Energy: -1.5392869886753167
Energy: -1.5153459030576706
Energy: -1.5392369036398594
Energy: -1.4527011084209784
Energy: -1.5292443605461052
Energy: -1.3566800171273221
Energy: -1.31440902683507
Energy: -1.4932332291487507
Energy: -1.4175968647363484
Energy: -1.4904056870593603
Energy: -1.4034291532143357
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Energy: -1.51477446662095
Energy: -1.5000603922316056
Energy: -1.5382479628804775
Energy: -1.56807490411936
Energy: -1.5043309238997342
Energy: -1.5070124901346797
Energy: -1.3942854466816654
Energy: -1.496095781172766
Energy: -0.5569074524790162
Energy: -1.3923651542763762
Energy: -1.5219795973578087
Energy: -1.5777924153753233
Energy: -1.1859263581920845
Energy: -1.611667722711562
Energy: -1.4885671776083307
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Energy: -1.5223851645083883
Energy: -1.5950997914533092
Energy: -1.388004007976706
Energy: -1.5858504300275924
Energy: -1.4271888251644937
Energy: -1.544953964930705
Energy: -1.6970407959770861
Energy: -1.512628489330733
Energy: -1.6360330788340045
Energy: -1.3970764811847936
Energy: -1.5530670621465845
Energy: -1.398732293535684
Energy: -1.5459715161664795
Energy: 0.13012810021272647
Energy: -1.5550977407493458
Energy: 0.13012810097958266
Energy: -1.5363906892456602
Energy: 0.1301281066509022
Energy: -1.521462062675056
Energy: -1.5369774104263163
Energy: -1.34573939245846
Energy: -1.434274318979444
Energy: -1.3926083485585314
Energy: -1.523796043180067

minimum gb energy = -1.94966297169356 eV
minimum distance =  2.3395099344539 Angstroms
sigma value = 19


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

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Energy: -1.202475828807177
Energy: -0.8353591206975963
Energy: -1.1274578830416617
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Energy: -1.0254440855224423
Energy: -0.9622566719000901
Energy: -1.003365209132377
Energy: -1.4710915216317602
Energy: -1.070017558163555
Energy: -1.1276275216127891
Energy: -1.0222278002464775
Energy: -1.064278676038522
Energy: -1.1054050561622788
Energy: -1.133828079867642
Energy: -1.1346279481402568
Energy: -0.974768857597744
Energy: -0.8833447080270793
Energy: -0.9682920000065154
Energy: -1.0649752439987599
Energy: -0.9526144380468543
Energy: -0.9174336398157856
Energy: -1.087896762228173
Energy: -0.9558329505361913
Energy: -1.0210767919260597
Energy: -0.9632023353391239
Energy: -0.8393550310334441
Energy: -1.179228589375222
Energy: -0.8455829904814166
Energy: -1.171954535254905
Energy: -1.0120700064827624
Energy: -1.075387923828528
Energy: -0.8063937627279046
Energy: -1.0093544271229853
Energy: -0.9319222886098523
Energy: -0.9738243710534638
Energy: -0.9570633694097682
Energy: -0.9278135214349059
Energy: -0.8243423104717037
Energy: -1.1550343866762531
Energy: -0.9064896790686288
Energy: -1.001956369434672
Energy: -0.9254120578954995
Energy: -1.0045370859798672
Energy: -1.025503438992194
Energy: -1.1556306975429993
Energy: -1.118072958166055
Energy: -1.090218220237416
Energy: -1.392050288922723
Energy: -1.0465563361496666
Energy: -0.9606115269432202
Energy: -1.1897262049253918
Energy: -0.8380310238839342
Energy: -1.0385242185073749
Energy: -1.0103130074870463
Energy: -1.0454588695085998

minimum gb energy = -1.4710915216317602 eV
minimum distance =  2.34611263158127 Angstroms
sigma value = 101


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

Energy: -0.8882918214657203
Energy: -1.0322914100246288
Energy: -0.7984979501700412
Energy: -1.0621471343474636
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Energy: -0.9751856848475885
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Energy: -1.2655319391341837
Energy: -1.0499709566517257
Energy: -1.4116674070686528
Energy: -1.0796111979613083
Energy: -1.4205586282406313
Energy: -1.1441424865709544
Energy: -1.2978633773023465
Energy: -1.0157425314906174
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Energy: -1.3663154480106998
Energy: -1.467703868962888
Energy: -1.0443528209119277
Energy: -1.311288105541988
Energy: -1.339314729487907
Energy: -1.121167572169718
Energy: -1.162376373497776
Energy: -1.118115074691235
Energy: -1.1491458416637614
Energy: -0.9267010614453638
Energy: -1.4523474189507335
Energy: -1.5235515982395047
Energy: -1.4043443438957435
Energy: -1.2099004831273505
Energy: -1.4797721649100728
Energy: -1.196408151032674
Energy: -0.214509087499263
Energy: -1.113572072359001
Energy: -0.12990782902042494
Energy: -1.23294846253635
Energy: -0.11779447219755254
Energy: -1.2352254482753828
Energy: -1.108992440382585
Energy: -1.3435993219244664
Energy: -1.2039382899833202
Energy: -1.388528856583504
Energy: -1.1124249042197645
Energy: -1.2803769651569634
Energy: -1.0951353806448907
Energy: -1.1973130102159617
Energy: -1.118617261705395
Energy: -1.1521727970045479
Energy: -1.1362085463757052
Energy: -1.2370993713140683

minimum gb energy = -1.5235515982395047 eV
minimum distance =  2.33388033340394 Angstroms
sigma value = 33


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

Energy: 0.01835998687082257
Energy: 0.7220798725281391
Energy: 0.01835998687082257
Energy: 0.7220798725312128
Energy: 0.01835998687082257
Energy: 0.7220798725303204
Energy: 0.01914956484492664
Energy: -4.37978057049562
Energy: 0.01914956484537283
Energy: -4.37978057049562
Energy: 0.01914956484537283
Energy: -4.37978057049562
Energy: -1.7991948751320523
Energy: -4.3799966000550485
Energy: -1.6469978360979638
Energy: -4.379996600054601
Energy: -1.788543714529012
Energy: -4.379996600054601
Energy: 0.01914956484537283
Energy: -4.37978057049562
Energy: 0.01914956484492664
Energy: -4.37978057049562
Energy: 0.01914956484537283
Energy: -4.37978057049562

minimum gb energy = -4.3799966000550485 eV
minimum distance =  2.46104608547327 Angstroms
sigma value = 1