Model name: model_name=EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000
a1: a1=[-1, 1, 0]
a2: a2=[0, 0, 1]
a3: a3=[1, 1, 0]
Species: species=Fe
Lattice type: short_name=bcc
Lattice constant (meters) and cohesive energy (J): a=2.8599988371133813
cohesive_energy=4.2806306056621946
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=[1.014876358334424e-19, 2.31572201971824e-19, 3.16857666376278e-19, 3.77181218823012e-19, 4.2624307170935996e-19, 4.70652203650572e-19, 5.11937091155484e-19, 5.481270569642759e-19, 5.780637273705659e-19, 6.016589826594839e-19, 6.198004286862659e-19, 6.336432348040259e-19, 6.44180750525844e-19, 6.523951101283619e-19, 6.590120996267819e-19, 6.645492220738859e-19, 6.693797846253961e-19, 6.736479831783719e-19, 6.7730575243379395e-19, 6.803178445057139e-19, 6.82668237627792e-19, 6.843537274467599e-19, 6.853951422588599e-19, 6.85778062474386e-19, 6.852942051309179e-19, 6.83581478309172e-19, 6.802040899646999e-19, 6.746445370447199e-19, 6.6630040113484795e-19, 6.5452920940485e-19, 6.38621197605864e-19, 6.175910271079799e-19, 5.899983411172319e-19, 5.540743366296839e-19, 5.07678505662312e-19, 4.48204106831598e-19, 3.72470819519052e-19, 2.7654369791157e-19, 1.550203626169674e-19, 2.46613436211816e-22, -1.9705490856892797e-19, -4.5155746252656e-19, -7.81860595215366e-19, -1.2090201119593738e-18, -1.7621699926712397e-18, -2.4800893206003e-18, -3.4196056987778996e-18, -4.6832103664810194e-18, -6.44757534114084e-18, -8.95110450589656e-18, -1.249776281175066e-17]
Min. number unit cell repetitions along x direction: x_repeat=1
Min. number unit cell repetitions along z direction: z_repeat=1
Min. cell height (Angstroms): min_cell_height=10.0
Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25


Isolated atom energy: 0.0 eV

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

Energy: 0.01318753755913846
Energy: 0.17508799294951044
Energy: 0.1751704872886072
Energy: 0.1752100770273097
Energy: 0.1749768314351434
Energy: 0.013549875342400581
Energy: 0.17508799294951044
Energy: 0.8644765991708353
Energy: 0.1754352141401467
Energy: 0.17505838596913806
Energy: 0.1753859290999109
Energy: 0.17511675043847227
Energy: 0.17517048728813403
Energy: 0.1754352141401467
Energy: 0.8662009575785695
Energy: 0.013710827937849404
Energy: 0.1751426138527871
Energy: 0.1754450093650382
Energy: 0.17521007702680866
Energy: 0.17505838596961124
Energy: 0.013710827937348362
Energy: 0.013352705947979241
Energy: 0.17584047880905507
Energy: 0.17512563962370126
Energy: 0.1749768314361176
Energy: 0.1753859291003841
Energy: 0.17514261385328814
Energy: 0.1758404788085819
Energy: -4.471278330126031
Energy: 0.1751170516495654
Energy: 0.013549875341927378
Energy: 0.17511675043897335
Energy: 0.1754450093655114
Energy: 0.17512563962370126
Energy: 0.17511705165056748
Energy: 0.013513021760789556

minimum gb energy = -4.471278330126031 eV
minimum distance =  2.47455611120483 Angstroms
sigma value = 1


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

Energy: -4.981882309776665
Energy: -4.903749431916119
Energy: -4.886235531403471
Energy: -4.335489162471444
Energy: -5.149062078617848
Energy: -4.09326690628706
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Energy: -5.029260426208858
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Energy: -5.0948949723676495
Energy: -4.423903927739289
Energy: -4.311422901262361
Energy: -5.009006668921438
Energy: -4.2791885439846755
Energy: -4.9040604688629
Energy: -5.078221621218925
Energy: -4.590749113625254
Energy: -5.277519745669405
Energy: -4.9445158829737235
Energy: -4.738413183894005
Energy: -5.244795741723442
Energy: -4.829424041681133
Energy: -5.016487159295979
Energy: -4.268308750248377
Energy: -4.5644080424193865
Energy: -5.224092992526825
Energy: -4.047523697261952
Energy: -4.72256990421512
Energy: -4.946402689733322
Energy: -4.677082690087969
Energy: -4.702366123436376
Energy: -5.267782344699519
Energy: -4.79531564807191
Energy: -4.536880096528195
Energy: -4.443682137884615
Energy: -5.105234604490518
Energy: -3.8563522027036896
Energy: -4.52026120155276
Energy: -4.971123642151828
Energy: -5.212651266145986
Energy: -4.57630181629242
Energy: -4.913525918897532

minimum gb energy = -5.277519745669405 eV
minimum distance =  2.32343500554579 Angstroms
sigma value = 33


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

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Energy: -3.7301814791817103
Energy: -3.855723533585759
Energy: -4.231665685852826
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Energy: -3.9175295562725427
Energy: -4.364586091584759
Energy: -3.8252647257815817

minimum gb energy = -4.768919129874274 eV
minimum distance =  2.32369562311552 Angstroms
sigma value = 51


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

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Energy: -2.92943032806347
Energy: -2.6359982990121
Energy: -2.6617555156527235
Energy: -3.3115156425318633
Energy: -2.558853198698022
Energy: -2.2288648246096328
Energy: -2.927046005272986
Energy: -2.5811341903327
Energy: -2.5671758543760617

minimum gb energy = -3.6242092801076065 eV
minimum distance =  2.36888489058863 Angstroms
sigma value = 19


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

Energy: -2.1959432533704972
Energy: -2.993265900945681
Energy: -2.6195609629029764
Energy: -2.195639169059006
Energy: -2.5252715897461377
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Energy: -2.097903641632
Energy: -2.3190470433676107
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Energy: -3.1571699629051886
Energy: -2.329351264382898
Energy: -2.387149364006701
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Energy: -2.306528159509421
Energy: -2.219882885820838
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Energy: -2.392413054749564
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Energy: -2.1855966374099927
Energy: -3.0597196510776947
Energy: -2.4148551239845983
Energy: -2.5027306710513706
Energy: -3.2363199201667996
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Energy: -2.440204687170941
Energy: -2.0969042369147735
Energy: -1.9935290283999378
Energy: -2.327069619173954
Energy: -1.9620159546201588
Energy: -2.302982643733581
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Energy: -2.275076745619078
Energy: -2.5362746090482737
Energy: -2.208961008846808
Energy: -2.4358084272612057
Energy: -2.4444626745345372
Energy: -2.923697326270653
Energy: -2.223705369795704
Energy: -2.023802271867001
Energy: -2.4824062424018885
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Energy: -2.444342389357263
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Energy: -2.427249295182186
Energy: -2.624115350766715
Energy: -2.3623821775898772
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Energy: -2.339564680541548
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Energy: -2.2713820736601367
Energy: -3.1570476344734733
Energy: -2.3859268941546468
Energy: -2.167712141044404
Energy: -2.2690941898232717
Energy: -3.206151754228641
Energy: -2.420353334708227
Energy: -2.2335096167545747
Energy: -3.118790557433444
Energy: -2.1340880991794395
Energy: -3.2048841131424317
Energy: -2.8133567400011037
Energy: -2.403995963923887
Energy: -2.3299332561845865
Energy: -2.4714126122545474
Energy: -2.527630862589129
Energy: -2.6256416121981214
Energy: -2.306844028400028
Energy: -2.302519523777736
Energy: -2.4424305615561486
Energy: -2.483863345118821
Energy: -2.4422973361946605
Energy: -2.518874632107364
Energy: -2.338156534082123

minimum gb energy = -3.2375206073588783 eV
minimum distance =  2.31485490134202 Angstroms
sigma value = 27


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

Energy: -2.135067885373213
Energy: -3.6506815271594726
Energy: -3.7669577719494804
Energy: -3.724257342723558
Energy: -3.7109021804423388
Energy: -4.2263446428830305
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Energy: -2.9879314226817
Energy: -3.0580732043280183
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Energy: -3.481565558162788
Energy: -4.130397051766094
Energy: -3.8586237245157293
Energy: -3.821195220833954
Energy: -3.2043648519763024
Energy: -3.810546985218739
Energy: -3.504901099962933
Energy: -3.9073617579135496
Energy: -3.7080639653373435
Energy: -3.8327157843996784
Energy: -3.4343122060339297
Energy: -3.8790287215060912
Energy: -3.780291907940068
Energy: -4.1269580252226845
Energy: -3.5786079610139776
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Energy: -3.5249557300143635
Energy: -3.7440672967284985
Energy: -3.329229591556784
Energy: -4.12647005903036
Energy: -3.5302816885218613
Energy: -4.145191283650151
Energy: -3.9582894856115303
Energy: -4.314500160180709
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Energy: -4.08379042471232
Energy: -3.742585418653239
Energy: -4.184953909898101
Energy: -4.386785228476865
Energy: -3.7713202355179343
Energy: -3.4424898017695
Energy: -4.0606987688196785
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Energy: -4.060995696225917
Energy: -3.8449484508645875
Energy: -3.6492283385498387
Energy: -3.960481803524877
Energy: -3.7425241548901873
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Energy: -4.061032584046936
Energy: -3.793069081837411
Energy: -3.7250268575414482
Energy: -4.023912019411057
Energy: -3.896330498629442
Energy: -3.8322111617701697
Energy: -4.053630965871288
Energy: -3.7463813635474383
Energy: -3.6218499467616843
Energy: -3.6145650948704713
Energy: -3.6714518090889836
Energy: -3.558776047749662
Energy: -4.730480180480539
Energy: -4.668068807432596
Energy: -3.5193157140278215
Energy: -4.037346298939704
Energy: -3.6000690228806844
Energy: -4.144229570884196

minimum gb energy = -4.730480180480539 eV
minimum distance =  2.36284012559526 Angstroms
sigma value = 9


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

Energy: -4.022259582598636
Energy: -4.121249314260798
Energy: -4.238667968881483
Energy: -4.999678333983492
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Energy: -3.5161396977225046
Energy: -4.25098682070982
Energy: -4.192682204720553
Energy: -4.136945160477435

minimum gb energy = -5.4078026698918915 eV
minimum distance =  2.33290165402946 Angstroms
sigma value = 57


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

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Energy: -3.96883230963497
Energy: -4.841774428000098
Energy: -3.812320417836436
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Energy: -3.6726855946326107
Energy: -3.2755672180450808
Energy: -3.6255464254494525
Energy: -3.36868645058269
Energy: -3.3382810505867053
Energy: -3.171441745177832
Energy: -3.1346603889827156
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Energy: -3.6758235194162503
Energy: -3.358053495229391
Energy: -3.4016732900944477
Energy: -3.7149795671430286
Energy: -3.3185592347484802
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Energy: -3.491140783152547
Energy: -3.9472972996811126
Energy: -3.578635400524855
Energy: -4.172368992640535
Energy: -3.200480585803977
Energy: -3.7771151821342692
Energy: -3.512721521724659
Energy: -3.712534955929334
Energy: -3.859270915236349
Energy: -3.072312150178709
Energy: -3.8739497025473115
Energy: -4.043422668592609
Energy: -3.2222251963306214
Energy: -3.5065935788966818
Energy: -3.750941348984363
Energy: -3.3732922810747845
Energy: -2.9063899283866426
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Energy: -3.730378050148588
Energy: -3.3275698585629403
Energy: -3.5636332958990016
Energy: -3.3645844842323616
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Energy: -3.045685541799933
Energy: -3.601293942518116
Energy: -3.2960544778085326
Energy: -3.3927840467207946

minimum gb energy = -4.866309714467235 eV
minimum distance =  2.2967308955628 Angstroms
sigma value = 11


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

Energy: -6.049808313761359
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Energy: -5.229896356577435
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Energy: -5.946915349491253
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Energy: -5.528166466669879
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Energy: -5.215316053822121
Energy: -5.346512641660076
Energy: -5.635536272726325
Energy: -5.917608359006211
Energy: -5.389378247415063
Energy: -5.311152773673945
Energy: -5.105254600634125
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Energy: -5.188837010785482
Energy: -4.545414900562076
Energy: -5.3635038509089945
Energy: -4.8486866437831875
Energy: -5.804294841901357

minimum gb energy = -6.165939506441031 eV
minimum distance =  2.3471363780882 Angstroms
sigma value = 41


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

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Energy: -3.0217414142811494
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Energy: -3.2483979886436036
Energy: -3.3773789703640635
Energy: -3.32431481975196
Energy: -2.7269201057067836

minimum gb energy = -3.8236557807588007 eV
minimum distance =  2.35419733366323 Angstroms
sigma value = 33


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

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minimum gb energy = -5.592460527569418 eV
minimum distance =  2.31600291442628 Angstroms
sigma value = 67


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

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minimum gb energy = -5.430823546379879 eV
minimum distance =  2.40302505947076 Angstroms
sigma value = 3


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

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minimum gb energy = -6.02143642989908 eV
minimum distance =  2.30094606170268 Angstroms
sigma value = 81


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

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Energy: -3.0529433677541036
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Energy: -3.9956572255928138
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Energy: -3.7411439244318134
Energy: -3.762679425810363
Energy: -3.462645476225892
Energy: -3.337442218830565
Energy: -3.3758496887302565
Energy: -3.998957364791494
Energy: -3.9171227029343627
Energy: -3.232301984348502
Energy: -3.7931550662671887
Energy: -3.573930925979681
Energy: -3.3277711647548474
Energy: -3.587089740615445
Energy: -4.2173919949475644
Energy: -2.812936246563566
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Energy: -3.073079275714987
Energy: -3.495345974304186
Energy: -3.7320200669624
Energy: -3.2892852058836
Energy: -4.155541673260097
Energy: -3.4289623562666973
Energy: -3.577458277131795
Energy: -3.4405160643584582
Energy: -3.662628016149594
Energy: -3.9167094643734663
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Energy: -3.53267822185801
Energy: -3.5486767045315295
Energy: -3.1478421923046924
Energy: -3.2749503661436403
Energy: -3.1344944486852824
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Energy: -2.802047676299213
Energy: -3.4759229047002513
Energy: -3.6113943082416067
Energy: -3.2008926694478883
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Energy: -3.6108339497106274
Energy: -2.949651893922006
Energy: -3.353600683331298
Energy: -3.7615793715428754
Energy: -3.7686937478472604
Energy: -4.235159197432713
Energy: -3.531999160742091
Energy: -3.295802804395181
Energy: -3.1410728153278438
Energy: -3.6344789468271586
Energy: -4.193521142236518
Energy: -3.898883684069534
Energy: -3.8562834272136692
Energy: -3.018418670907022
Energy: -2.7657583441991878
Energy: -3.6930933006752813
Energy: -3.559388285951807
Energy: -4.227962426082821
Energy: -3.4958760096121546
Energy: -2.9653124194047566

minimum gb energy = -4.276933983061025 eV
minimum distance =  2.30719411134475 Angstroms
sigma value = 43


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

Energy: -1.426490134524631
Energy: -2.573477090754418
Energy: -2.5875425269102914
Energy: -2.840617915040029
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Energy: -2.4582206775510045
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Energy: -2.8265490836093847
Energy: -1.6464222170959755
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Energy: -2.9694580764622427
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Energy: -2.0038852528303512
Energy: -2.0958318409279113
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Energy: -2.625007312144306
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Energy: -2.81837676490801
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Energy: -2.5164781367743454
Energy: -2.432128178454715
Energy: -3.240044127287213
Energy: -2.684659960839079
Energy: -2.963179504427046
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Energy: -2.855210761279765
Energy: -2.9769253947741703
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Energy: -2.7997746308001727
Energy: -2.744124225932744
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Energy: -2.353290932929399
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Energy: -2.850015248083586
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Energy: -2.9210059253284317
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Energy: -2.9649867388134847
Energy: -3.060473378292997
Energy: -2.698210350064596
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Energy: -2.9208736876116324
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Energy: -2.8922036910759568
Energy: -2.7553045502726214
Energy: -3.5426348824161558
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Energy: -2.5137804077923276
Energy: -3.456399873609023
Energy: -3.0435326192651364
Energy: -3.442438006476997
Energy: -3.325370543442205
Energy: -3.1558111476847315
Energy: -2.2395081204909153
Energy: -2.6976436255021583
Energy: -2.6342279438828737
Energy: -2.9038478746133243
Energy: -2.2143250195840807
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Energy: -2.4354440512253968
Energy: -3.2832933203150954
Energy: -2.9161207751358185
Energy: -2.33126796829771
Energy: -3.061411462541157
Energy: -2.857803265540994
Energy: -2.478571487077789
Energy: -2.6855678139909482
Energy: -2.736911233891062
Energy: -2.3615588652621304
Energy: -2.699466826416054
Energy: -2.94755253593652
Energy: -2.340826725132526
Energy: -2.916366514783741
Energy: -2.499867674741712
Energy: -2.3372607022322827
Energy: -3.1290972876048087
Energy: -2.797581672248326
Energy: -3.2789130388171515
Energy: -2.6997419367495348
Energy: -3.094556447395839
Energy: -2.5455440803180993
Energy: -2.6185930695388566
Energy: -2.8864187800412
Energy: -2.5545303624599036
Energy: -2.7050484502812915
Energy: -2.2821458788041706
Energy: -2.816448262555495
Energy: -2.450717870289924
Energy: -3.033647275096439
Energy: -2.5342182867394594
Energy: -2.5245831729242654
Energy: -2.311461553594424
Energy: -2.8700659213220323
Energy: -2.614361790024751
Energy: -2.7640767538674114
Energy: -2.61136422994653
Energy: -3.308472678072054

minimum gb energy = -3.5426348824161558 eV
minimum distance =  2.34290544601493 Angstroms
sigma value = 57


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

Energy: -2.5481303487585034
Energy: -3.800915016795638
Energy: -3.146433459242518
Energy: -3.31502749979803
Energy: -3.41867271306196
Energy: -3.064251495985053
Energy: -3.2809108910921063
Energy: -3.3978535592408012
Energy: -3.67613840534318
Energy: -3.675523495860592
Energy: -3.5331306814412247
Energy: -2.4513437096806374
Energy: -2.8255244388981184
Energy: -3.0249585906149314
Energy: -3.755024853939374
Energy: -3.874909758842818
Energy: -3.8335593050857537
Energy: -3.436023403469396
Energy: -3.570167069361472
Energy: -3.353789104466937
Energy: -3.67215361998301
Energy: -3.5525467615365756
Energy: -3.038154216261146
Energy: -2.578949406390488
Energy: -3.4726228491320468
Energy: -3.0974716425451416
Energy: -3.8281587636163583
Energy: -3.9475467976015164
Energy: -3.3356434084790982
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Energy: -3.0322980835407254
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Energy: -2.7020459613288446
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Energy: -3.5000963186978122
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Energy: -3.238535613935705
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Energy: -3.7157063713742406
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Energy: -2.7586757388852554
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Energy: -3.0496375529940627
Energy: -4.065564827802325
Energy: -3.7579635788304264
Energy: -3.372245470027527
Energy: -2.6651778832862174
Energy: -3.1454379351791086
Energy: -2.959464588771662
Energy: -2.9654291962581767
Energy: -3.457298287281419
Energy: -2.5220137396285067
Energy: -2.7471806312164193
Energy: -3.287755102857667
Energy: -2.3148823937581913
Energy: -2.6957113616355803
Energy: -3.8070695187609904
Energy: -1.9512649199060297
Energy: -3.508618554215754
Energy: -3.430098607991492
Energy: -3.7989292360130653
Energy: -3.1795408251760646
Energy: -3.237182393353677
Energy: -3.065210815473509
Energy: -3.5471034088506577
Energy: -3.579045406554529
Energy: -2.7841048180271706
Energy: -2.884174549882605
Energy: -2.9324048961692935
Energy: -2.9382539227274314
Energy: -3.206326057405553
Energy: -3.485305310308508
Energy: -3.2205909782011806
Energy: -2.915882800211582
Energy: -2.6323794014168973
Energy: -3.039888643222421
Energy: -3.1793542264908448
Energy: -3.3633155943266804
Energy: -3.378597382801283
Energy: -3.1475202376753093

minimum gb energy = -4.065564827802325 eV
minimum distance =  2.29942892583138 Angstroms
sigma value = 17


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

Energy: -2.457301498105241
Energy: -2.761025612027231
Energy: -2.903132685382193
Energy: -3.0051067158249447
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Energy: -3.6222143714152923
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Energy: -3.5534188064365977
Energy: -2.8066342804933955
Energy: -3.4565928112688002
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Energy: -2.923967858155166
Energy: -2.9485929614935977
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Energy: -2.911109771504667
Energy: -3.6045704023264333
Energy: -3.2326436297162013
Energy: -2.1023443851151633
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Energy: -2.8747865357029787
Energy: -3.3169032683368855
Energy: -3.517829751497605
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Energy: -2.906542759542997
Energy: -3.3155049536621877
Energy: -2.871479706506753
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Energy: -3.8872588743927126
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Energy: -2.6625924242046177
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Energy: -3.2223973597004627
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Energy: -2.5474834552174417
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Energy: -3.250431698906457
Energy: -2.5435470696190365
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Energy: -3.41323666449183
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Energy: -3.6280417444420885
Energy: -2.847791491646935
Energy: -2.8484884257350327
Energy: -3.5053011002251906
Energy: -2.9024615494581805
Energy: -3.625633641088581
Energy: -3.6353398915637887
Energy: -3.35076189362266
Energy: -2.865383176250269
Energy: -3.191562600454081
Energy: -2.9046149155669023
Energy: -3.369086486050251
Energy: -3.5768221875833106
Energy: -2.8727806578298236
Energy: -3.6700436546731363
Energy: -3.5728211646312764
Energy: -2.9297261736595477
Energy: -2.886003785423347

minimum gb energy = -3.9051834230576277 eV
minimum distance =  2.34607168549892 Angstroms
sigma value = 17


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

Energy: -2.897141585991194
Energy: -4.5419561022384825
Energy: -4.796331887062215
Energy: -4.6333190523776295
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Energy: -4.406830682268126
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Energy: -4.542585440061724
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Energy: -3.8299069260557443
Energy: -4.046562496842057
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Energy: -4.376365052063071
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Energy: -3.9903906699638174
Energy: -4.16860652060207

minimum gb energy = -5.029299042292695 eV
minimum distance =  2.32485173498311 Angstroms
sigma value = 57


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

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Energy: -5.02720333963487
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Energy: -5.279924446921243
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Energy: -5.129464449951796
Energy: -5.740545308276642
Energy: -5.358978120915663
Energy: -5.2507461577543015
Energy: -5.436709668257641
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Energy: -5.498584937049484
Energy: -5.5025567382182405
Energy: -6.2792576305246675
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Energy: -5.887909272354015
Energy: -6.031665850410122
Energy: -5.955381437110269
Energy: -5.030214883189102
Energy: -5.363321126951655

minimum gb energy = -7.354354281933232 eV
minimum distance =  2.30386196141582 Angstroms
sigma value = 43


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

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Energy: -3.412213551566045
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Energy: -3.5530965921534525
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Energy: -3.329929918308223
Energy: -3.651715375405832
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Energy: -3.542118849486126
Energy: -3.716771385230368
Energy: -3.7226550383956907
Energy: -3.8194896157955696
Energy: -3.449225564685705

minimum gb energy = -4.135838484558093 eV
minimum distance =  2.32880638823686 Angstroms
sigma value = 81


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

Energy: -4.375186589050524
Energy: -3.504501954627735
Energy: -3.5192163275201844
Energy: -3.5146363733489014
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Energy: -3.532653567928453
Energy: -3.5283835207991365
Energy: -3.6464106065175783
Energy: -4.373173760617427
Energy: -3.6466989883259644
Energy: -3.5057318039607446
Energy: -2.8819674011217127
Energy: -2.9929090224721917
Energy: -4.371318114633557
Energy: -4.371031444216704
Energy: -3.5049717990988998
Energy: -3.0137919318590467
Energy: -2.8950697814078596
Energy: -2.9622225198866796
Energy: -3.647159065565754
Energy: -3.525605785445458
Energy: -3.5266867672610744
Energy: -2.9516171180931114
Energy: -2.9115072389038645
Energy: -2.8677196624635104
Energy: -3.504130330328981
Energy: -3.5346221894008174
Energy: -3.6460370805387106
Energy: -2.959158400839928
Energy: -2.930131406472341
Energy: -2.9703812802844425
Energy: -3.5244448257078296
Energy: -2.3097519874589914
Energy: -3.506183163408743
Energy: -2.9703611858366945
Energy: -4.374584751289352
Energy: -3.6451748733660803
Energy: -3.504612221619104
Energy: -3.534019483526342
Energy: -3.527566128491242
Energy: -3.5274514029931603

minimum gb energy = -4.375186589050524 eV
minimum distance =  2.3689643541485 Angstroms
sigma value = 3


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

Energy: -2.192617977116853
Energy: -2.3557955062627607
Energy: -3.0744788667248097
Energy: -3.056796161683667
Energy: -3.0216735261633376
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Energy: -3.631541197461282
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Energy: -3.4432698034180445
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Energy: -3.3451070680473176
Energy: -2.9523435239924116
Energy: -3.494009962099505
Energy: -3.7038921034840726
Energy: -3.4533029344566777
Energy: -2.7057014117552964
Energy: -2.91873183339383
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Energy: -2.938543395449418
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Energy: -2.891266415888721
Energy: -3.30985841698639
Energy: -3.6319573866822243
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Energy: -2.5145872595862033
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Energy: -3.345060553881711
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Energy: -3.3847032554347853
Energy: -3.480165840791009
Energy: -3.236785511073837
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Energy: -3.3574803929851713
Energy: -4.342793718066366
Energy: -4.330496020247336
Energy: -3.508336912838336
Energy: -3.1330118914298195
Energy: -4.131263084205429
Energy: -4.332250636546433
Energy: -4.291373014284016
Energy: -4.339669658304383
Energy: -2.894054779697795
Energy: -2.864204019958471
Energy: -3.4564343846418293
Energy: -4.3561221346923364
Energy: -4.004778694987812
Energy: -3.2949182451465555
Energy: -3.1698055448458375
Energy: -2.870446598139518
Energy: -2.5301347902418763
Energy: -3.7263759151361255
Energy: -3.2806192549025344
Energy: -3.080110297352057
Energy: -3.5538433084749554
Energy: -2.828749465244814
Energy: -3.536541329175617
Energy: -3.4707724379268536

minimum gb energy = -4.3561221346923364 eV
minimum distance =  2.28277654296454 Angstroms
sigma value = 67


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

Energy: -5.259641305603532
Energy: -4.526511214093583
Energy: -5.027655339352483
Energy: -5.100620757836381
Energy: -4.986600623613225
Energy: -6.081357314353508
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Energy: -5.607906934329998
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Energy: -6.732080284824117
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Energy: -4.9568487561314685
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Energy: -5.886670511385325
Energy: -6.067086936147523
Energy: -6.789516581265611
Energy: -4.94298670209204
Energy: -4.605080545870678
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Energy: -6.066489057361416
Energy: -6.013483150456512
Energy: -6.066891156998887
Energy: -5.0722531761717935
Energy: -4.717928128393697
Energy: -6.66802539223298
Energy: -6.011621526192826
Energy: -5.995320043165306
Energy: -5.834067065325674
Energy: -5.288029680491916
Energy: -4.794916819014586
Energy: -5.180820168867705
Energy: -5.875479578257601
Energy: -5.254995136565724
Energy: -5.226017366269521
Energy: -6.682942827613032
Energy: -4.54179061397839
Energy: -5.589474300948912
Energy: -5.121753215263104

minimum gb energy = -6.789516581265611 eV
minimum distance =  2.32961926902588 Angstroms
sigma value = 33


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

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Energy: -2.7489309164172577
Energy: -3.498987019205509
Energy: -3.5576612800881264
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Energy: -2.731764955574945
Energy: -2.546140578747751
Energy: -4.283368373513703
Energy: -3.8188349273594655
Energy: -4.241771693307705
Energy: -3.306599015981411

minimum gb energy = -5.336305699954901 eV
minimum distance =  2.33778844163791 Angstroms
sigma value = 41


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

Energy: -3.1271239831759514
Energy: -3.8730509407791156
Energy: -3.925373457446248
Energy: -3.847575956128925
Energy: -4.707070555059131
Energy: -3.1022650008478894
Energy: -4.431813992911281
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Energy: -4.799957372290216
Energy: -4.17749728438243
Energy: -4.394489062855483
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Energy: -5.046390683849766
Energy: -4.056423191251487
Energy: -3.609948400017659
Energy: -4.006620480289017
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Energy: -4.59063996428877
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Energy: -4.555185974175725
Energy: -4.157358924709907
Energy: -4.810711856892683
Energy: -3.9526728943061413
Energy: -4.2254056231132555
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Energy: -3.870299783633657
Energy: -3.960820916389436
Energy: -4.286034939568799
Energy: -4.764055831777387
Energy: -4.260034743837741
Energy: -4.488115714762509
Energy: -4.287079599770678
Energy: -4.678633464977166
Energy: -3.5713163354786293
Energy: -4.373354879799925
Energy: -4.288767671244397
Energy: -4.757944847913043
Energy: -3.8703609715336125
Energy: -3.201616836307091
Energy: -3.1082761789462063
Energy: -4.13835687480163
Energy: -4.68165824934719
Energy: -4.707875593162936
Energy: -4.165354984341769
Energy: -3.1972799552615006
Energy: -4.378944110955734
Energy: -4.186504969951912
Energy: -4.18888350713628
Energy: -5.0524204993557635
Energy: -4.2553833294590016
Energy: -4.681533633582261
Energy: -4.784479908951374
Energy: -4.196107832807462
Energy: -4.250229793092215
Energy: -4.830134278617933
Energy: -4.7003368728565125
Energy: -4.0922020186064705
Energy: -4.099133796236029
Energy: -4.113858782037205
Energy: -4.5464275619740775
Energy: -4.793414364387676
Energy: -4.015780966352082
Energy: -4.048311992923692
Energy: -4.725174672352909
Energy: -4.848598920346526
Energy: -4.160610480755312
Energy: -4.280531246665631
Energy: -3.817310744335062
Energy: -4.386617119824436
Energy: -4.284448969242609
Energy: -4.222071046267531
Energy: -4.1180541664026835
Energy: -4.761085783796145
Energy: -4.081772350810215
Energy: -4.098397962191212
Energy: -3.1485272667081117
Energy: -4.062748610213643
Energy: -4.715595866163768
Energy: -4.576165721230256
Energy: -3.8503992781452
Energy: -3.229710564990432

minimum gb energy = -5.0524204993557635 eV
minimum distance =  2.27998114086836 Angstroms
sigma value = 11


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

Energy: -1.728570639774517
Energy: -2.418209648642772
Energy: -2.2710982946340517
Energy: -2.298746427740306
Energy: -2.2726221223631047
Energy: -1.809540899545141
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Energy: -3.088384696428466
Energy: -2.7711384271604054
Energy: -2.853781610077055
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Energy: -2.591952593754456
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Energy: -3.110336371999972
Energy: -3.0727128330402316
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Energy: -2.9631500691439863
Energy: -3.20569789928362
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Energy: -1.8900669720115768
Energy: -2.707020501679081
Energy: -2.3968826204624745
Energy: -3.068573892523791
Energy: -2.574550239208779
Energy: -2.7315631165749386
Energy: -2.7817162141410097
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Energy: -2.6028017517547446
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Energy: -2.3090929593178737
Energy: -2.294038555732926
Energy: -2.682831093456045
Energy: -2.6724016328129196
Energy: -2.6953336778128527
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Energy: -2.867095018164707
Energy: -2.6462674792374288
Energy: -2.7140573059240958
Energy: -2.8795596040180507
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Energy: -2.481366868387042
Energy: -2.6427021277356566
Energy: -2.663735307274663
Energy: -2.44754592700111
Energy: -2.3076760996757364
Energy: -2.4508348317725908
Energy: -2.750214035205958
Energy: -2.6290975733052075
Energy: -3.0215060180694846
Energy: -2.8364431784385964
Energy: -2.0942085941638933
Energy: -2.8680671694101463
Energy: -2.43450569095329
Energy: -2.58153630717553
Energy: -2.9866412768466324
Energy: -3.050808350426703
Energy: -3.0746599169935647
Energy: -3.032614995244745
Energy: -2.805143663239567
Energy: -2.0251347942731135
Energy: -2.6764892320297946
Energy: -2.452443238038745
Energy: -2.2546999466822064
Energy: -2.730714075295669
Energy: -3.002635837669911

minimum gb energy = -3.3268882352846494 eV
minimum distance =  2.28694659640507 Angstroms
sigma value = 57


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

Energy: -2.1711116830104116
Energy: -2.9213620047924502
Energy: -3.4089429964635016
Energy: -3.482162149982919
Energy: -3.4619174223689155
Energy: -2.9913311064860304
Energy: -3.6211477379146966
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Energy: -3.6783569105817
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Energy: -3.383656109464381
Energy: -3.404994409082341
Energy: -2.634583806100154
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Energy: -3.41245482180278
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Energy: -3.4932190992768906
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Energy: -3.4270705858572006
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Energy: -2.655679461864444
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Energy: -3.21782581452649
Energy: -3.4000471969144943
Energy: -3.656546306340106
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Energy: -2.9677161663467007
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Energy: -3.1501318692314633
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Energy: -3.4582810375780544
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Energy: -3.6701201244907917
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Energy: -3.1821611683534905
Energy: -3.4872611992195037
Energy: -3.1563690447893875
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Energy: -3.2694522525334726
Energy: -3.114416919303074
Energy: -2.60988099098703
Energy: -3.2882106373320292
Energy: -3.388243761563465
Energy: -3.4859431272129084
Energy: -3.3901126210075416
Energy: -3.6564754040881153
Energy: -3.3841526844807497
Energy: -3.0678473150240033
Energy: -3.504188020872747
Energy: -3.696083201130621
Energy: -3.4988411497364185
Energy: -3.671241144410719
Energy: -3.1631456077031195
Energy: -3.7086673288104963
Energy: -3.377175224168188
Energy: -3.6295708782668754

minimum gb energy = -4.171318426238823 eV
minimum distance =  2.34121461225755 Angstroms
sigma value = 9


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

Energy: -3.3753954748909067
Energy: -4.549512886244252
Energy: -4.45294414973606
Energy: -4.538127867267622
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Energy: -4.083435934118578
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Energy: -3.9875360974625353
Energy: -5.052101315239746
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Energy: -4.460392248174901
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Energy: -3.970527775407734
Energy: -4.040912745176822
Energy: -3.933641439163292
Energy: -4.0340731472435785

minimum gb energy = -5.834731763091002 eV
minimum distance =  2.29793723035777 Angstroms
sigma value = 27


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

Energy: -3.226927771537646
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Energy: -3.816555962434832
Energy: -3.423973294986222
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Energy: -4.080781000893811
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Energy: -3.4681027797217725
Energy: -3.185693820250444
Energy: -3.450940594960322
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Energy: -3.01560458106543
Energy: -3.051102378159398
Energy: -2.8133051784541094
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Energy: -2.7236086460595894
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Energy: -3.1341859505596505
Energy: -3.2606257063599067
Energy: -3.2746414952014438
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Energy: -3.3262864920984945
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Energy: -3.4541098405492567
Energy: -3.2878723433544628
Energy: -3.276863268611622
Energy: -3.2291754051182195
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Energy: -3.2533887900560416
Energy: -3.0481094447193464
Energy: -3.713818590032634
Energy: -2.4067402371556836
Energy: -2.756981529977672
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Energy: -2.7506914490992656
Energy: -3.5480190462082377
Energy: -2.8404111004952997
Energy: -3.100300276563463

minimum gb energy = -4.080781000893811 eV
minimum distance =  2.34920241413842 Angstroms
sigma value = 19


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

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Energy: -2.752777499039281
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Energy: -2.4948180566151255
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Energy: -2.037384021861909
Energy: -2.5458073612417547
Energy: -2.5194370489129416
Energy: -2.027305838330526
Energy: -2.9989231241341243
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Energy: -2.985537778838635
Energy: -3.2555524032076097
Energy: -2.5545201704643064
Energy: -2.984369976833153
Energy: -2.5054442495427103
Energy: -2.9887484608116397
Energy: -2.3167500025704415
Energy: -2.3986262657269926
Energy: -2.4881756113156106
Energy: -2.8520365684029785
Energy: -2.7401923571406455
Energy: -2.426327085169736
Energy: -2.511356620927632
Energy: -2.689974278340857
Energy: -2.5107176893760146
Energy: -2.488243705114835
Energy: -2.6019993911141186
Energy: -2.493275252775825
Energy: -2.320587315222801
Energy: -2.5618938202406243
Energy: -2.1266094032809426
Energy: -2.9207537252427365
Energy: -2.495801394313828
Energy: -2.726577628937642
Energy: -2.4949638964363903
Energy: -2.4443239949995808

minimum gb energy = -3.459476468362716 eV
minimum distance =  2.32652658182412 Angstroms
sigma value = 101


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

Energy: -1.5059729453535209
Energy: -2.5393814208520684
Energy: -3.1602217423462564
Energy: -3.28526224425316
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Energy: -2.9582144795114
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Energy: -2.7290863987188283
Energy: -2.6880850882859675
Energy: -2.8201301953988076
Energy: -2.848986482140509
Energy: -2.3467999233140153
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Energy: -3.603876270586972
Energy: -2.6671939020891218
Energy: -3.0877752836437766
Energy: -2.330496723495259
Energy: -2.635185666311423
Energy: -3.0685934413452665
Energy: -2.959640241965956
Energy: -3.155264426003077
Energy: -2.759733507687453
Energy: -3.0291493818660147
Energy: -3.002023917089767
Energy: -2.6096481672484093
Energy: -3.1415175762008656
Energy: -2.8708059056540383
Energy: -2.45888064497811
Energy: -2.6296392287775547
Energy: -2.6608352513299667
Energy: -2.7601952932891796
Energy: -2.8944674316527133
Energy: -2.870251368263004
Energy: -2.842297148141409
Energy: -2.7593794302658754
Energy: -2.7154063947683738
Energy: -2.710135563940576
Energy: -2.764479504104293

minimum gb energy = -3.603876270586972 eV
minimum distance =  2.33211680304816 Angstroms
sigma value = 33


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

Energy: 0.014919995572012488
Energy: -0.2194202015092921
Energy: -0.4869556905173146
Energy: 0.24947452112316645
Energy: -0.306475248618139
Energy: -0.08058578914277092
Energy: 0.08966369254771359
Energy: -0.1319949596783642
Energy: -0.31634618558398964
Energy: -0.6268661469202509
Energy: -0.13688494964355027
Energy: -0.31401723484599997
Energy: 0.31898508551813304
Energy: -0.5931425261189615
Energy: -0.081982822431944
Energy: 0.016265795759137603
Energy: -0.21539846496832502
Energy: 0.02938235850210278
Energy: 0.016071341396158463
Energy: -0.13199495967143585
Energy: -0.3163461855638739
Energy: -0.6268661469223373
Energy: -0.13688494898496692
Energy: -0.3140172348286792

minimum gb energy = -0.6268661469223373 eV
minimum distance =  2.46284725528357 Angstroms
sigma value = 1