Model name: model_name=EAM_Dynamo_Wen_2021_FeH__MO_634187028437_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=3.658099144697189
cohesive_energy=3.753663665727904
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=[7.8191827357419e-20, 1.6682503983861599e-19, 2.2475494039415395e-19, 2.78205155081028e-19, 3.3167139153424194e-19, 3.8186918765409595e-19, 4.2541314421294795e-19, 4.61657584027296e-19, 4.90953383779986e-19, 5.14104836141286e-19, 5.32520254372482e-19, 5.47337183883714e-19, 5.593535086387139e-19, 5.6915722746216e-19, 5.771793258685979e-19, 5.8371300218205e-19, 5.88937700185524e-19, 5.930024223059819e-19, 5.96048160087216e-19, 5.98243142075796e-19, 5.99752392465024e-19, 6.00700881032352e-19, 6.012007601421599e-19, 6.013561712756579e-19, 6.01175125316016e-19, 6.005582873119259e-19, 5.993838918392039e-19, 5.97504538647522e-19, 5.947519991903099e-19, 5.9099329280694595e-19, 5.86143504135828e-19, 5.801049004022819e-19, 5.727156617662739e-19, 5.63652148547736e-19, 5.525106122349e-19, 5.3877194759835e-19, 5.215245161333399e-19, 4.9842112907106e-19, 4.6477541975706e-19, 4.140280770517439e-19, 3.38562353237076e-19, 2.3218743779928e-19, 8.74033816969386e-20, -1.067700121957404e-19, -3.92791225768074e-19, -8.50791040539948e-19, -1.6345726455394797e-18, -3.0927456436755597e-18, -6.07852997526528e-18, -1.278279003493926e-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: -0.141421623913241 eV

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

Energy: 0.014138637859976863
Energy: 0.014720655437417265
Energy: 0.014650324370453268
Energy: 0.015551448735532183
Energy: 0.5655629102299682
Energy: 0.014472515691733205
Energy: 0.01472065543772353
Energy: -5.569351266144403
Energy: -5.4073358800603115
Energy: -5.4041457915363615
Energy: -5.404414342748787
Energy: -5.44317643967125
Energy: 0.014650324371644286
Energy: -5.407441798522374
Energy: 0.03869989299366675
Energy: 0.014715340119596163
Energy: -5.3832500253398265
Energy: 0.040804207810376046
Energy: 0.015551448735838446
Energy: -5.404600180674311
Energy: 0.014715340119596163
Energy: 0.016024755210082064
Energy: -5.399213540129901
Energy: 0.014666229382782859
Energy: 0.5655629089949838
Energy: -5.447355015297786
Energy: -5.382934720061516
Energy: -5.392834814268807
Energy: -5.382224129721814
Energy: -5.444271953822788
Energy: 0.014472515692311701
Energy: -5.393229489871641
Energy: 0.04080468873592422
Energy: 0.014666229382204361
Energy: -5.39746149952569
Energy: 0.014687844242491388

minimum gb energy = -5.569351266144403 eV
minimum distance =  2.57561280533903 Angstroms
sigma value = 1


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

Energy: 0.7797426642473763
Energy: -2.465896028816483
Energy: -2.7665840167139373
Energy: -2.6510766343850927
Energy: -3.6672103637152187
Energy: -2.787357209024062
Energy: -5.719300937028015
Energy: -3.444162197125538
Energy: -3.0378610772109704
Energy: -4.2208254405880465
Energy: -3.3349504185301075
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Energy: -2.745548904677665
Energy: -3.642408484052422
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Energy: -2.9617414132150333
Energy: -2.9567551474652034
Energy: -2.4852593566016274
Energy: -2.6480646314476113
Energy: -3.5670076411831206
Energy: -3.0748934282657348
Energy: -2.794152184083003
Energy: -2.774604092735088
Energy: -2.763820499449905
Energy: -2.599598579209747
Energy: -4.129769652094261
Energy: -2.7309503549470557
Energy: -2.5408098332330966
Energy: -2.7357745897334746
Energy: -4.6019326175252715
Energy: -2.874735319530849
Energy: -2.8044389465446864
Energy: -2.3646556688075453
Energy: -4.1871687747520445
Energy: -3.018243529924715
Energy: -3.478168477261041
Energy: -2.5150212867393
Energy: -2.5389697054683924
Energy: -2.9541025589928256
Energy: -2.849192935541588
Energy: -3.1030449364406967
Energy: -2.8472667295488696
Energy: -3.350878104643243
Energy: -3.5621032312270087
Energy: -3.8134597780407375
Energy: -2.8770980518152287
Energy: -3.34412062913572

minimum gb energy = -5.719300937028015 eV
minimum distance =  2.27834512911776 Angstroms
sigma value = 33


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

Energy: 1.0273074936076592
Energy: -2.2400347592999292
Energy: -2.1565453165884785
Energy: -3.8559351082165607
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Energy: -2.3063414317546322
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Energy: -1.9265267043140661
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Energy: -2.517192164858479
Energy: -1.9299311941150579
Energy: -2.6799969598695297
Energy: -2.3507942207993113
Energy: -2.3289953357732367

minimum gb energy = -4.572116131550873 eV
minimum distance =  2.25516421770035 Angstroms
sigma value = 51


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

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Energy: -1.7835323791029336
Energy: -1.8002516782764095
Energy: -1.986263452376566
Energy: -1.5936116791770791
Energy: -1.7098747973569655
Energy: 0.7513757435849843
Energy: -1.7522271820502968
Energy: -1.7711335975150813
Energy: -1.6263874378458927
Energy: -1.7534931063556156
Energy: -1.532015002184019

minimum gb energy = -2.948309863559784 eV
minimum distance =  2.30391889017564 Angstroms
sigma value = 19


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

Energy: 0.7295135230046104
Energy: 0.5000569576980136
Energy: -0.021384879946783352
Energy: -0.7718351713512162
Energy: -1.5680751968471505
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Energy: -1.5336025903478239
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Energy: -1.5189404019550892
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Energy: -0.6369728393961572
Energy: -1.3820265154791231
Energy: -1.1672636503723526
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Energy: 0.12084588258449529
Energy: -2.151258323169086
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Energy: -1.5231750742398997
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Energy: -1.624732975034451
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Energy: -0.297974566716604
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Energy: -1.5604900468968883
Energy: -0.22286305759601352
Energy: -1.3972912185846906
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Energy: -0.25271361555224314
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Energy: -1.5700330740302333
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Energy: -0.2436468625178222
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Energy: -1.3523062524707532
Energy: -0.012974890049282388
Energy: -1.3327812555138636
Energy: -1.5511835294228091
Energy: -0.031863586270064706

minimum gb energy = -2.151258323169086 eV
minimum distance =  2.30297797280927 Angstroms
sigma value = 27


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

Energy: 0.7017440035674521
Energy: -2.4449130158910664
Energy: -1.6691620556080686
Energy: -1.3472791151927925
Energy: -1.9652435964308475
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Energy: -2.032613298097401
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Energy: -2.071947595555815
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Energy: -1.9096756287871457
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Energy: -1.4658931699504107
Energy: -1.247354897764152
Energy: -1.9029889560087456
Energy: -2.1550433873613852
Energy: -2.014633150750093
Energy: -1.9405832184001173
Energy: -2.182063124176018
Energy: 0.4144780070442766
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Energy: -1.693489944327315
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Energy: -2.997235529966698
Energy: -1.5954144726269412
Energy: -0.5511949036946365
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Energy: -2.1725720240282866
Energy: -1.8726435256101857
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Energy: -0.5114193234417964
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Energy: -1.96314771422564
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Energy: 0.3425278496440947
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Energy: -1.4349737509664837
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Energy: -1.0152376021532254
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Energy: -1.8396210128540524
Energy: -2.163675499229039
Energy: -2.0102645043863867
Energy: -2.0260426141427974
Energy: -2.051406031254115
Energy: -1.8336095351064754
Energy: -1.2130591949004483
Energy: -1.9684084103513646
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Energy: -1.9853965821599857
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Energy: -1.7311085596984856
Energy: -2.0086694996929326
Energy: -1.514681940776479
Energy: -1.9032048709266718
Energy: -1.6790162048530508

minimum gb energy = -2.997235529966698 eV
minimum distance =  2.33740813905863 Angstroms
sigma value = 9


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

Energy: -2.509027524240588
Energy: -2.8299787491188693
Energy: -2.79900912284549
Energy: -2.536764153534647
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Energy: -3.181196163358678
Energy: -2.95500023997394
Energy: -3.233063302929641
Energy: -2.801740837636125
Energy: -3.1939567470960664

minimum gb energy = -5.720089696075402 eV
minimum distance =  2.29449237269331 Angstroms
sigma value = 57


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

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Energy: -2.155683484900458
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Energy: -0.36682840935110206
Energy: -2.231330026181894
Energy: -2.150776276477892
Energy: -0.35972085088326045
Energy: -2.1510153844440834
Energy: -0.2313277229778516
Energy: -0.41012080524493827
Energy: -0.4083907119662351
Energy: -2.157821891642414
Energy: -0.6660661372308359
Energy: -2.175504050949027
Energy: -0.34962186430954073
Energy: -0.45700156275825543
Energy: -0.4182672065608932
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Energy: -0.39464641578960724
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Energy: -0.7069855659913643
Energy: -1.695108480223012
Energy: -0.9329641520913019
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Energy: -0.988375862533445
Energy: -0.6497523026502515
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Energy: -0.37851042471396174
Energy: -0.4014736113970882
Energy: -0.4659027263343555
Energy: -0.3943434384096935
Energy: -1.784101164535569
Energy: -2.109518933094648
Energy: -0.605367731661671
Energy: -1.9308463950270514
Energy: -2.32463493340539
Energy: -0.6089841740749987
Energy: -0.4611924388886894
Energy: -0.4718100215301273
Energy: -0.3511623110257663
Energy: -2.1616955314721067
Energy: -0.46847254173247793
Energy: -0.5750942841160914
Energy: -0.4531048248729001
Energy: -0.38478927772148075
Energy: -0.37175188663567443
Energy: -0.2987880304579286
Energy: -0.39378859361568536
Energy: -0.6629006629132944
Energy: -0.4477167361038216
Energy: -0.3203286279478126
Energy: -0.3649223177305208
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Energy: -0.3641294166404487
Energy: -2.01194620767509
Energy: -0.38514514201349503
Energy: -0.4788187567130046

minimum gb energy = -2.676199534995086 eV
minimum distance =  2.38901911468772 Angstroms
sigma value = 11


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

Energy: -2.994820966109997
Energy: -3.02136032458248
Energy: -3.4549275693879062
Energy: -3.5896784824430408
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Energy: -3.9225073597891007
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Energy: -4.076788865417403
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Energy: -4.051409410102381
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Energy: -3.5428459857351142
Energy: -3.836054556311716
Energy: -3.4859258128061774
Energy: -2.935649177085903
Energy: -3.4002011041845046
Energy: -3.5554298749468836
Energy: -3.460259583657512
Energy: -3.4596688349403593
Energy: -3.0831367762441935
Energy: -3.5445109711091427
Energy: -4.098243281536013
Energy: -3.587672949572579
Energy: -3.642084397758084
Energy: -3.1175212153378276
Energy: -3.4428321598169505
Energy: -3.5168393640634403
Energy: -3.4656004388472206
Energy: -3.826232536739545
Energy: -3.741413397613937
Energy: -3.8175810434665705
Energy: -3.7656314113294185
Energy: -3.82747101942641
Energy: -4.092731146732909
Energy: -4.051929301341148
Energy: -4.300370847675035
Energy: -4.237048569298295
Energy: -3.668913271101564
Energy: -4.081513050880097
Energy: -4.11707841501083
Energy: -4.123681214882783
Energy: -3.5079317807585086
Energy: -4.1210347944713135
Energy: -2.786576841468643
Energy: -3.7362901080932787
Energy: -3.45630986756358
Energy: -3.8527160529207563
Energy: -3.632961064742594
Energy: -3.616690930468298

minimum gb energy = -4.651821077521824 eV
minimum distance =  2.31853325189857 Angstroms
sigma value = 41


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

Energy: -1.8126950655800567
Energy: -2.282927659817765
Energy: -1.9038310053342142
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Energy: -1.9455407503523852
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Energy: -1.7176116203743959
Energy: -1.6689189447267074
Energy: -2.7245768698864574
Energy: -2.246470724123894
Energy: -1.0373591609847403

minimum gb energy = -2.851309747351053 eV
minimum distance =  2.26120183598948 Angstroms
sigma value = 33


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

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Energy: -3.7393664246657825
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minimum gb energy = -7.320724351090583 eV
minimum distance =  2.25402889401603 Angstroms
sigma value = 67


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

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Energy: -1.524038701942732

minimum gb energy = -2.01147716504136 eV
minimum distance =  2.37722904856407 Angstroms
sigma value = 3


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

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minimum gb energy = -7.500193741072668 eV
minimum distance =  2.2925249986765 Angstroms
sigma value = 81


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

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Energy: -2.24915757581395
Energy: -4.932212016503514
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Energy: -4.06702877572298
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Energy: -3.0241792814120854
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Energy: -2.4688015574122044
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Energy: -2.6303360386092582
Energy: -3.712777476454956
Energy: -2.4554628472763125
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Energy: -4.40079359081208
Energy: -3.2965797507356034
Energy: -4.879536732232241
Energy: -3.6903858260042113
Energy: -2.4295913810213756
Energy: -4.338157658008717
Energy: -4.292643950537585
Energy: -2.19053194766912
Energy: -2.287536628023163
Energy: -4.733703632757497
Energy: -2.35130962386296
Energy: -4.927968978472863
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Energy: -4.739208508011526
Energy: -4.108851087228205
Energy: -4.358090398183925
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Energy: -3.799353521207872
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Energy: -3.0764780102315754
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Energy: -2.4844986491034735
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Energy: -3.553056074106601
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Energy: -2.476042682903221
Energy: -4.234784520604485
Energy: -4.363701278837176
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Energy: -4.6144901860268535
Energy: -3.8216225470947074
Energy: -2.396897080647412
Energy: -3.3192192161501684
Energy: -3.8432022647659476
Energy: -3.2160432546318813
Energy: -2.442126900436083
Energy: -2.4146230551979735
Energy: -2.304636556872424
Energy: -4.716515984615314
Energy: -4.545712555567338
Energy: -4.018090279982903
Energy: -4.375943901983149
Energy: -4.755446068566497
Energy: -3.1519487652642693
Energy: -3.7070868067641345
Energy: -3.135878773553185
Energy: -3.26471031325367
Energy: -2.5973543329019573
Energy: -2.4829521431462074
Energy: -2.2318103405824092
Energy: -3.9528393810020637
Energy: -4.183259666187544
Energy: -1.9895306805631856
Energy: -4.0825080987412
Energy: -1.8870450553183036

minimum gb energy = -4.976537314386161 eV
minimum distance =  2.33796463257383 Angstroms
sigma value = 43


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

Energy: -1.3702989671626755
Energy: -1.4631018176458928
Energy: -1.3803585680128652
Energy: -1.5015507311668022
Energy: -1.186298015961157
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Energy: -2.260698206853134
Energy: -1.9081690011469843
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Energy: -2.333777148140047
Energy: -2.1723788943957767
Energy: -3.175002926765482
Energy: -2.9179327917678743
Energy: -1.9960892997543043
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Energy: -3.1601692931407754
Energy: -2.328039197224236
Energy: -2.5295798460106167
Energy: -1.8383099016690077
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Energy: -2.4473827416022425
Energy: -2.01757349049509
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Energy: -2.8565593884504836
Energy: -2.856433390269723
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Energy: -2.035126726460082
Energy: -2.086268987656695
Energy: -3.0715549698783713
Energy: -2.1110760001887745
Energy: -2.0118785671987576
Energy: -1.971222687091256
Energy: -1.8050204873589313
Energy: -1.7670723853169557
Energy: -2.0826313433569332
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Energy: -1.5745229986591618
Energy: -1.9206987245643263
Energy: -1.518085192089351
Energy: -3.3767395000927536
Energy: -1.9338273150582992
Energy: -3.5021130397799087
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Energy: -2.0101550655105367
Energy: -2.503189814260064
Energy: -2.2084319471039175
Energy: -2.1643801063061128
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Energy: -1.7344865882780518
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Energy: -1.9254577629125982
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Energy: -3.163707319909551
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Energy: -2.417097808559681
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Energy: -1.7272773406364124
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Energy: -2.6011552644329075
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Energy: -1.7176981986488244
Energy: -2.365332893802586
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Energy: -2.0601945930058214
Energy: -1.591079467747057
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Energy: -1.53199800996519
Energy: -1.735329235990818
Energy: -3.2567223140770456
Energy: -2.2218921312073965
Energy: -2.033546334788538
Energy: -2.313888813639293
Energy: -2.340034142435493
Energy: -2.269906254808445
Energy: -2.3773329128804015
Energy: -2.0762559586498064
Energy: -3.732283073413235
Energy: -2.9548667858913507
Energy: -2.3289004241319
Energy: -3.279258154356454
Energy: -2.4871657398913545
Energy: -1.8733338488395759
Energy: -1.8074805831366971
Energy: -1.7930017419454485
Energy: -1.8524884802078243
Energy: -3.1962148432851203
Energy: -1.7857024976044655
Energy: -2.281810505676948
Energy: -3.1576644354714296
Energy: -1.7462799687327397
Energy: -2.591965367531493
Energy: -2.793515174254475
Energy: -1.8197713150045636
Energy: -2.2686589945123936
Energy: -1.9925338566170283
Energy: -2.1591646094779193
Energy: -1.91894792127865
Energy: -1.736390980954151
Energy: -1.6762555909640982
Energy: -2.1218681407770155
Energy: -2.3682497562300737
Energy: -1.9840686933727005
Energy: -2.146527100776907
Energy: -2.862912942709377
Energy: -1.8511327313737314
Energy: -1.990852574267773
Energy: -1.6288449491061625
Energy: -3.124798307459331
Energy: -1.7978644257816627
Energy: -2.8394015647566393
Energy: -3.5708636464679326
Energy: -2.1982144349919666
Energy: -1.7944751271488018
Energy: -1.5978310763493297
Energy: -1.7719660856575896
Energy: -1.667803775597881
Energy: -1.6155573252934396
Energy: -1.6800966276390326
Energy: -1.3508980307842486
Energy: -1.5348667667552032
Energy: -2.4755662947692447
Energy: -1.4160783419603307
Energy: -3.2756124933408377

minimum gb energy = -3.788643796842597 eV
minimum distance =  2.28381392435467 Angstroms
sigma value = 57


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

Energy: -2.353586361691461
Energy: -2.0447208702519535
Energy: -3.123311546495207
Energy: -4.014444472773756
Energy: -2.273270532125594
Energy: -2.274812266528547
Energy: -2.871838901614834
Energy: -2.770905572500841
Energy: -2.86088340798258
Energy: -3.798186117301761
Energy: -2.3076126431198833
Energy: -2.6502606529171033
Energy: -2.991228938550948
Energy: -2.0524737836214277
Energy: -2.0925103397033618
Energy: -2.213633954016735
Energy: -2.54691703504549
Energy: -2.022360430799102
Energy: -2.9402188510794587
Energy: -2.5917838611113706
Energy: -2.325542328383947
Energy: -2.419324547316299
Energy: -2.0743941380232505
Energy: -2.9970106832956795
Energy: -3.0531037444678755
Energy: -2.3334644431401332
Energy: -2.2925454434002246
Energy: -2.3798141668326913
Energy: -2.6802982807124667
Energy: -3.2241994949681327
Energy: -2.9259935592971567
Energy: -2.4113476269025655
Energy: -2.349790570102744
Energy: -2.051022652982875
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Energy: -2.9806023853222916
Energy: -2.4362010027432057
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Energy: -2.286180233643691
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Energy: -2.1962297922663407
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Energy: -2.3204102729462597
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Energy: -2.880821312084864
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Energy: -2.929690205229072
Energy: -1.9203280517966708
Energy: -1.662730582534162
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Energy: -2.778315242464809
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Energy: -2.2559751866758573
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Energy: -1.8279444448156452
Energy: -2.943208684421471
Energy: -2.208720473316846
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Energy: -2.573013486382877
Energy: -2.555572530744338
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Energy: -2.151897651506733
Energy: -2.179215454826817
Energy: -2.577131725199505
Energy: -1.8542540064117672
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Energy: -1.8990064269419795
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Energy: -1.7417555878357653
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Energy: -2.0865251123056843
Energy: -3.0368823237003553
Energy: -2.025386877590639
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Energy: -2.9347201296404637
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Energy: -1.8763671879704362
Energy: -2.463543949499898
Energy: -2.52722222415205
Energy: -3.0165939105396813
Energy: -2.690219114372416
Energy: -2.723173590774185
Energy: -2.427231899784572
Energy: -1.8675478592102648
Energy: -2.717021892908903
Energy: -3.005843271942012
Energy: -2.2959282981771993
Energy: -2.784738418499823
Energy: -2.974055205198391
Energy: -2.2263066495853803
Energy: -2.158070428708669
Energy: -2.763751561284433
Energy: -2.779699184404974
Energy: -3.009394869922397
Energy: -2.662167145221765
Energy: -2.2301495525125232
Energy: -2.1922250279213205
Energy: -2.8840588939006264
Energy: -2.8387575302819372
Energy: -1.8244849644455299
Energy: -1.8680536812359179
Energy: -2.0634813709219224
Energy: -1.7206112500261106
Energy: -2.942812457309286
Energy: -2.411255088699606
Energy: -2.623316530678739
Energy: -2.222082680558393
Energy: -2.175541899417743
Energy: -2.2297782498375605
Energy: -2.216834686193839
Energy: -2.3036416645463103
Energy: -2.2369869954189703
Energy: -2.110925152289878
Energy: -2.3452052021308845
Energy: -2.8806546278175666

minimum gb energy = -4.014444472773756 eV
minimum distance =  2.32758611480891 Angstroms
sigma value = 17


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

Energy: -3.1016868596138893
Energy: -2.320643511259119
Energy: -2.236191138936836
Energy: -2.0133852587425025
Energy: -2.253459976755096
Energy: -1.911541851184126
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Energy: -3.355382419787471
Energy: -1.854304298949741
Energy: -2.2121195392154385
Energy: -2.229944377277677
Energy: -2.2298254618607913
Energy: -2.0669838740559086
Energy: -3.480591669334598
Energy: -2.594864128707359
Energy: -2.198518049717771
Energy: -2.8281830029527204
Energy: -2.197303011015446
Energy: -2.376970341995023
Energy: -3.5499084981450264
Energy: -2.0330651615064266
Energy: -2.5507848249630993
Energy: -2.721236420482336
Energy: -2.2107676526091935
Energy: -2.108973766958772
Energy: -3.4598863552821424
Energy: -2.340521060795745
Energy: -2.268042189091669
Energy: -2.295481333154738
Energy: -2.429786470602795
Energy: -2.315576396639457
Energy: -3.425816478911311
Energy: -2.159167244151914
Energy: -2.004584021496397
Energy: -2.2246970293923956
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Energy: -2.888569811167075
Energy: -2.1106947689602586
Energy: -2.2160614586792726
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Energy: -2.295653895095845
Energy: -2.291705431812443
Energy: -2.932271591698979
Energy: -2.3790428545058875
Energy: -2.3236809107047307
Energy: -1.9519228999787996
Energy: -2.398645983826069
Energy: -2.1908964367927437
Energy: -3.263946544255488
Energy: -2.3282209631761246
Energy: -2.105126145188585
Energy: -2.1819110133406165
Energy: -2.3528245655340227
Energy: -2.149949412733284
Energy: -3.554213246074843
Energy: -2.141741013696228
Energy: -2.0630530501197346
Energy: -2.1231015160253173
Energy: -2.3645766285458856
Energy: -1.8966924841246269
Energy: -3.2482139396125222
Energy: -2.1845338000642176
Energy: -2.1634865896589397
Energy: -2.262589712874339
Energy: -2.211195999916828
Energy: -2.088131018486312
Energy: -2.66205093484669
Energy: -2.3321195318949304
Energy: -2.288238949766324
Energy: -2.0342548506788933
Energy: -2.3184516714358736
Energy: -2.0878295948343384

minimum gb energy = -3.554213246074843 eV
minimum distance =  2.30400494687398 Angstroms
sigma value = 17


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

Energy: -4.496616313195826
Energy: -3.217919038518019
Energy: -2.631095430563933
Energy: -2.731917301664221
Energy: -3.0630609370164548
Energy: -2.7880840716211606
Energy: -4.461002092234362
Energy: -2.9235430737489643
Energy: -3.1599175765382435
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Energy: -3.075335683026403
Energy: -3.0807045570861815
Energy: -3.644880271119813
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Energy: -2.733263913232418
Energy: -2.8157795374974635
Energy: -4.6156493277801
Energy: -3.3807489086104474
Energy: -2.8992116849296328
Energy: -3.2706202554243515
Energy: -3.097992759459475
Energy: -3.042452287558015
Energy: -4.539439152549131
Energy: -3.127220141067669
Energy: -2.950012062408771
Energy: -3.125992769733616
Energy: -3.112946624147035
Energy: -2.8856063295916914
Energy: -4.661000359680836
Energy: -2.95613882597297
Energy: -2.954983454907989
Energy: -3.0272049376648646
Energy: -3.047285691950951
Energy: -2.962775285006385
Energy: -4.998816364911768
Energy: -3.024226697472841
Energy: -3.6883098072763603
Energy: -3.3946982061929507
Energy: -2.6951780762863717
Energy: -2.8344100763183997
Energy: -4.13394242280576
Energy: -2.9572705131609083
Energy: -2.8569340185655783
Energy: -3.1592374732395863
Energy: -3.3143463554382673
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minimum gb energy = -5.060681795037925 eV
minimum distance =  2.30601646609108 Angstroms
sigma value = 57


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

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Energy: -4.355750255880375
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Energy: -4.608749255993506
Energy: -3.2962455147304905
Energy: -4.068588169821566
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Energy: -3.4509560833243595
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Energy: -3.748907722927812
Energy: -3.506430189240507
Energy: -4.379138493500376
Energy: -3.8926833320517007

minimum gb energy = -6.154156201421071 eV
minimum distance =  2.31329859460255 Angstroms
sigma value = 43


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

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Energy: -3.368782406237813
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Energy: -2.5589763620223285
Energy: -2.5676772921086135
Energy: -2.5758688695240752
Energy: -2.6902249235051414

minimum gb energy = -4.429292174284892 eV
minimum distance =  2.29911988971328 Angstroms
sigma value = 81


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

Energy: 0.0035752655010481793
Energy: -0.0729729200664253
Energy: -0.07363388174987608
Energy: 0.005170771385871575
Energy: -0.06612803215815787
Energy: -0.07256230683375776
Energy: -0.10654459500787503
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Energy: 0.005497784527253801
Energy: -0.07240639063695595
Energy: -0.0323116453125437
Energy: -0.06840586079095744
Energy: -0.07610227777250962
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Energy: -0.0766959144575064
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Energy: -0.06867350403295527
Energy: -0.06844869450328646
Energy: 0.005714847903567494
Energy: -0.06885571573487693
Energy: -0.0757911455027733
Energy: -0.10747163988137592
Energy: -0.11007346940681938
Energy: -0.099798092265869
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Energy: -0.15107885450660627
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Energy: -0.10811872542064799
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Energy: 0.004651599245644349
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Energy: -0.029286816875622106
Energy: -0.07585437144391585
Energy: -0.10638055195987696
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Energy: -0.0764082442902353
Energy: 0.004677095294995444
Energy: -0.06866493785490028
Energy: -0.06842797809209512
Energy: 0.005072068526935046
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Energy: -0.10348463965921782
Energy: -0.1102827462983741
Energy: -0.06805512053513466
Energy: -0.10737450205031043
Energy: -0.06573498317052734

minimum gb energy = -0.15175657596713413 eV
minimum distance =  2.42727398858657 Angstroms
sigma value = 3


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

Energy: -1.3806769030316302
Energy: -2.6846611242250242
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Energy: -2.204451907381525
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Energy: -1.3975935007411757
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Energy: -1.2300429708443232
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Energy: -2.3251814976996443
Energy: -3.078706929277915
Energy: -4.1529526729508675
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Energy: -2.4435210745706204
Energy: -4.231429246295951
Energy: -4.085506882676474
Energy: -3.784978595035566
Energy: -2.762059584611871
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Energy: -1.448057943619282
Energy: -2.631370000145784
Energy: -4.5500052748311495
Energy: -2.5943233302442787
Energy: -3.005172766897867
Energy: -3.6578269864091886

minimum gb energy = -4.847268077134531 eV
minimum distance =  2.29684353135523 Angstroms
sigma value = 67


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

Energy: -1.9682419218080105
Energy: -3.53545595275741
Energy: -6.9886147409320225
Energy: -2.203593604500051
Energy: -4.847882000097203
Energy: -7.220153466114587
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Energy: -4.804337226204846
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Energy: -5.554117500313405
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Energy: -4.987214592426754
Energy: -4.917374880577148
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Energy: -4.036145587357602
Energy: -6.0220676718231445
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Energy: -2.191283028352473
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Energy: -5.2025860298813775
Energy: -4.786914989901625
Energy: -4.6789074312888435
Energy: -5.609337335220927

minimum gb energy = -7.368468480217863 eV
minimum distance =  2.29975482360229 Angstroms
sigma value = 33


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

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Energy: -2.2703802004555453
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Energy: -3.2042145922874554
Energy: -3.0041616210321744
Energy: -3.2248303766682946
Energy: -4.1138668338694915
Energy: -2.2937378725326454
Energy: -3.457730783912565
Energy: -3.205040593702389
Energy: -2.662672890507135
Energy: -2.881472351927819
Energy: -3.3100426541093064
Energy: -2.9145077802790462
Energy: -2.3163887900201003
Energy: -2.8380252165221003
Energy: -3.220909753251656
Energy: -3.2571319281524524
Energy: -2.45761433296063
Energy: -3.4463561010465513
Energy: -3.3857071899074738
Energy: -2.556760493158648
Energy: -4.582425330520264
Energy: -3.3001280323666458
Energy: -3.0834037538786276
Energy: -2.8952557000466252
Energy: -3.200015407953896
Energy: -2.948253905743964
Energy: -3.086011676555062
Energy: -3.0106288345479375
Energy: -4.512783952817755
Energy: -2.2474867728824273
Energy: -2.9693392008128914
Energy: -3.8814751132290186
Energy: -2.351603388220274
Energy: -3.8804024298303434

minimum gb energy = -5.990876133180047 eV
minimum distance =  2.33651466486839 Angstroms
sigma value = 41


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

Energy: -0.19397249959297613
Energy: -1.4702952443781705
Energy: -1.4807778156129117
Energy: -2.4682826386559826
Energy: -1.880166672755068
Energy: -1.454931696995201
Energy: -1.9968900029038645
Energy: -2.378099720652238
Energy: -2.551749718717432
Energy: -2.4351900744856305
Energy: -2.0852838748915876
Energy: -2.7293670815981663
Energy: -2.1498733142764306
Energy: -2.7423104765628143
Energy: -2.475972714051226
Energy: -2.474617489920384
Energy: -2.43265059158959
Energy: -2.962184301852853
Energy: -2.692827447306427
Energy: -2.369271802133197
Energy: -2.569735499467194
Energy: -2.6544431290233153
Energy: -2.6135589745715246
Energy: -2.5489048122437437
Energy: -2.759390253614291
Energy: -2.287810848649567
Energy: -2.337207607790942
Energy: -2.695027401089074
Energy: -2.0137675451926302
Energy: -2.592857430852016
Energy: -3.115152913253366
Energy: -1.7229474454199325
Energy: -2.214905425941245
Energy: -2.4985143365587823
Energy: -2.330595496215256
Energy: -2.2056577027279816
Energy: -2.111686261628121
Energy: -2.589194592798583
Energy: -2.3262907922876686
Energy: -1.574275734874631
Energy: -2.4119744583736744
Energy: -2.2578150905944376
Energy: -2.033761383653379
Energy: -2.5585193708333183
Energy: -2.6044502051454144
Energy: -2.292591943659983
Energy: -2.7369814093050593
Energy: -2.929375673836903
Energy: -2.6353536782047016
Energy: -2.6920479201022895
Energy: -2.7951851851640206
Energy: -2.894796818035982
Energy: -2.8350129302479083
Energy: -2.8144808112560775
Energy: -2.710638975023695
Energy: -1.9659200702154376
Energy: -2.454900103643451
Energy: -2.7770305554406014
Energy: -1.3967855263722257
Energy: -2.655504701657086
Energy: -2.910297900793428
Energy: -2.2827924708217147
Energy: -2.5855372000069283
Energy: -2.8697016364898684
Energy: -2.5126710876504745
Energy: -2.773093577097128
Energy: -1.8633437385838083
Energy: -2.203769231699543
Energy: -1.762067300844832
Energy: -1.828958101377288
Energy: -2.418389217960837
Energy: -1.907892078477633
Energy: -1.8455649571325867
Energy: -2.89108155293217
Energy: -2.4987846734951313
Energy: -2.4164225790256504
Energy: -2.452557772154056
Energy: -2.937477476246954
Energy: -3.9781497417110114
Energy: -2.146146068483664
Energy: -1.814295548057534
Energy: -2.492240696746812
Energy: -2.230353915242124
Energy: -1.6951560971522142

minimum gb energy = -3.9781497417110114 eV
minimum distance =  2.32903380668871 Angstroms
sigma value = 11


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

Energy: -1.745591685500034
Energy: -1.2960226787635758
Energy: -1.1011150075812044
Energy: -1.3633517123767307
Energy: -1.9510285324489323
Energy: -1.2031110042869118
Energy: -1.7375449234019873
Energy: -2.7263771987404
Energy: -2.7296973517546
Energy: -1.94202897155585
Energy: -1.9321411198037959
Energy: -2.3713614599364905
Energy: -2.4202729128983407
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Energy: -2.1374386293692345
Energy: -2.003963770528595
Energy: -1.3847058197442357
Energy: -3.9878299765123355
Energy: -2.061917053392349
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Energy: -2.365707831674744
Energy: -3.035511527821174
Energy: -3.887093952273762
Energy: -1.7909427614750753
Energy: -2.787634487595749
Energy: -2.4308729870002974
Energy: -3.017725737947014
Energy: -1.9205989188387431
Energy: -2.8785288309046964
Energy: -1.9002898373508674
Energy: -1.9627809818072528
Energy: -3.4153507637467024
Energy: -2.8968922194373947
Energy: -2.0532884131848887
Energy: -3.0269597893020284
Energy: -2.532675529624433
Energy: -2.095278303511712
Energy: -1.9522035713023853
Energy: -2.33375528910311
Energy: -2.176389088783594
Energy: -1.8243123557904835
Energy: -2.1175416808866774
Energy: -3.275786986426415
Energy: -2.7832232804618906
Energy: -1.9754057950007602
Energy: -1.992187877543184
Energy: -2.6073350817852115
Energy: -3.2433121858626754
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Energy: -1.8745939898969624
Energy: -2.9227470690160695
Energy: -1.359717367756063
Energy: -1.7308753824278753
Energy: -2.0689554875033798
Energy: -1.3167932238085047
Energy: -2.333425384638665
Energy: -2.5100075562353203
Energy: -2.63126499233033
Energy: -2.2027521370544814
Energy: -2.2312776414062707
Energy: -2.126317735214379
Energy: -2.4549310301677054
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Energy: -2.925292362046218
Energy: -1.7441160016478772
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Energy: -1.8777851298253156
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Energy: -2.6036308229367777
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Energy: -1.6967438734595108
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Energy: -1.7978423601453395
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Energy: -1.8013686631168948
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Energy: -2.590660441975203
Energy: -2.7846914811809365
Energy: -2.495954867098457
Energy: -2.129843921791368
Energy: -1.7761511895376287
Energy: -1.4813346179953837
Energy: -1.8120442219236685
Energy: -2.0957022004915955
Energy: -2.416559505033259
Energy: -2.2031513420233084
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Energy: -2.4109804555503778
Energy: -1.7820168090961985
Energy: -2.42228665333446
Energy: -2.5309154998834553
Energy: -2.715161523193456
Energy: -1.8328848227405286
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Energy: -2.0524542195953317
Energy: -1.7037167807997735
Energy: -1.7257770707010658
Energy: -1.4892825253267312
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Energy: -2.275230856664917
Energy: -2.051932485693407
Energy: -2.4814750669851953
Energy: -2.293426981366679
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Energy: -1.919622005621257
Energy: -2.6341655819008114
Energy: -2.044490816538895
Energy: -2.6605918497647574
Energy: -2.4514254245673106
Energy: -2.2014582785911414
Energy: -2.352073963737839
Energy: -1.8105734339014818
Energy: -2.262957198617508
Energy: -2.37702001952709
Energy: -2.2446281247001343
Energy: -2.264624446886332
Energy: -2.4387711133814554
Energy: -1.6695287946756703
Energy: -2.6515633087194925
Energy: -2.6585072988157474
Energy: -2.209744015727455
Energy: -3.360146878738827
Energy: -1.6339115356467746
Energy: -2.182896661896998
Energy: -2.0431158884519633
Energy: -2.029455892617656
Energy: -1.484134965187585
Energy: -1.8282677107284586
Energy: -1.9693700033304595
Energy: -2.9218834354362175
Energy: -1.273601516031954
Energy: -2.1441094641004743
Energy: -2.978981093540336
Energy: -2.66090405144576
Energy: -2.012306338909166
Energy: -2.404489492095445
Energy: -2.693844522787877
Energy: -2.6823679002287015
Energy: -1.631218365575284
Energy: -1.809064901068726
Energy: -2.560992466000336
Energy: -2.609177691308442
Energy: -1.3647106183809234

minimum gb energy = -3.9878299765123355 eV
minimum distance =  2.28361851718028 Angstroms
sigma value = 57


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

Energy: -0.1345057844322736
Energy: -1.6617066608781528
Energy: -1.555832847823733
Energy: -0.9274762129829269
Energy: -1.5621793054152475
Energy: -2.0035746150733846
Energy: -2.0502116604587868
Energy: -1.5502437678148244
Energy: -1.935983554627169
Energy: -1.696742156602916
Energy: -1.3028754952085864
Energy: -2.3091306950992068
Energy: -2.232592988141349
Energy: -1.2387298178080615
Energy: -1.231358661778217
Energy: -1.4129700440191908
Energy: -1.2628168298406346
Energy: -1.7327678601864356
Energy: -1.9705777827743425
Energy: -1.9664412717618338
Energy: -2.0612715000967636
Energy: -1.718603036871986
Energy: -1.2200250729739694
Energy: -1.8462322697901863
Energy: -1.9682658274572382
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Energy: -1.7075615846506673
Energy: -1.7829925157423245
Energy: -1.4625122953104615
Energy: -1.3937896471108209
Energy: -1.9806044046125877
Energy: -3.9000014800249057
Energy: -1.6554438661275823
Energy: -1.7423726048508643
Energy: -1.478768314029779
Energy: -1.6724496432526497
Energy: -1.524673502488938
Energy: -1.4048403962907696
Energy: -1.4585430815787848
Energy: -1.6723571078094295
Energy: -1.4034639293276325
Energy: -1.5169691449109741
Energy: 0.7266873907070723
Energy: -1.7359090784309688
Energy: -1.711838403215869
Energy: -1.4340131345395466
Energy: -1.744735151539761
Energy: -1.6810100879543097
Energy: -1.8293447056574446
Energy: -1.3517994715341421
Energy: -1.1427701294463624
Energy: -1.397066790949352
Energy: -1.2369012421169947
Energy: -1.4348132233044886
Energy: -1.9518243980670325
Energy: -2.293667453874364
Energy: -1.5393074104445572
Energy: -1.4166136020131206
Energy: -2.363709146153209
Energy: -1.4302647937545019
Energy: -2.049282377634197
Energy: -2.0312036559332745
Energy: -1.813171490318519
Energy: -1.8523055016751164
Energy: -1.731521951388537
Energy: -1.8716547691427485
Energy: -1.4365617624064595
Energy: -1.1706291371028879
Energy: -1.2162018859590809
Energy: -3.7666953459661725
Energy: -1.0919736584463509
Energy: -1.746771621385698
Energy: -2.0924556992578887
Energy: -1.6217678658444221
Energy: -1.6656457584002342
Energy: -1.7371021013741361
Energy: -1.6888272998919103
Energy: -1.7050114849048954
Energy: -2.0261193078686968
Energy: -2.378315864024701
Energy: -1.8852460771195514
Energy: -1.7515944808266175
Energy: -2.199406128339559
Energy: -1.5794550152239517
Energy: -1.831160602625101
Energy: -1.5021121164491107
Energy: -1.7115354772680047
Energy: -1.7392340705216418
Energy: -1.508818181753309
Energy: -1.770073156626048
Energy: 0.7668117631088548
Energy: -1.5157885617022548
Energy: -1.1118828631202633
Energy: -1.339210274285114
Energy: -1.5548817934643877
Energy: -2.4435170703942055
Energy: -1.8817681255209326
Energy: -1.5903160316393659
Energy: -1.621022350200215
Energy: -1.428646314286854
Energy: -1.3706286120127127
Energy: -1.4020176261225294

minimum gb energy = -3.9000014800249057 eV
minimum distance =  2.27571068822843 Angstroms
sigma value = 9


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

Energy: -2.142132226326139
Energy: -2.6110348331688233
Energy: -2.8745640988985084
Energy: -1.7981136312743375
Energy: -2.3420546676144203
Energy: -2.399774939877016
Energy: -2.4088182462879533
Energy: -2.1532875662161515
Energy: -2.1966101201767203
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Energy: -2.561868783734574
Energy: -2.337927712131678
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Energy: -2.4519325529374636
Energy: -2.6741368307185716
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Energy: -2.6170603119521214
Energy: -2.637877921587417
Energy: -3.2839632831190406
Energy: -2.440367728480893
Energy: -2.430660207162395
Energy: -2.576963833641389
Energy: -3.0499967676364075
Energy: -2.7706665177973373
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Energy: -2.5445419464374965
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Energy: -2.464604300262401
Energy: -2.626805167644612
Energy: -2.8847065074137745
Energy: -2.672967606009634
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Energy: -3.2355549655293405
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Energy: -2.6157353076228285
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Energy: -2.342684992355782
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Energy: -3.917358510867515
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Energy: -3.075111164943431
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Energy: -3.2874914268572595
Energy: -2.479843501362513
Energy: -4.532497687745319
Energy: -2.8228003464877514
Energy: -3.0018354192348977
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Energy: -4.352194931680599
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Energy: -3.3253993830703017
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Energy: -2.174142517998509
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Energy: -2.3329921815967674
Energy: -2.5986307873231547
Energy: -2.5959258990111582
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Energy: -2.5857903578352643
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Energy: -2.708121660182069
Energy: -2.376545601840189
Energy: -2.296938183418592
Energy: -2.6756547444882117
Energy: -4.846645366446628
Energy: -3.289549958818265
Energy: -2.5240633901859404
Energy: -2.2749304751882207
Energy: -2.6363039105792914
Energy: -3.149711746649993
Energy: -2.3844861159143766
Energy: -2.430628091667501
Energy: -2.919832152728498
Energy: -2.582890742652076
Energy: -3.2716671063637164
Energy: -2.253489315840512
Energy: -3.953565833156162
Energy: -2.8435951959579993
Energy: -2.8279634411153647
Energy: -3.6544297941968638
Energy: -2.419022775763793
Energy: -2.379123966553296
Energy: -2.735096829343648
Energy: -2.263998420733547
Energy: -2.6093417612785483
Energy: -2.431171928426183
Energy: -2.7760655349298924
Energy: -2.683392207838036
Energy: -2.516258551134723
Energy: -2.7161136736485054
Energy: -2.642569321399592
Energy: -2.440096064740588

minimum gb energy = -4.855881940274341 eV
minimum distance =  2.29808302466999 Angstroms
sigma value = 27


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

Energy: 1.3014558002668146
Energy: -2.9959335918593473
Energy: -2.5705360015411656
Energy: -2.5653781062424628
Energy: -3.1188992371668918
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Energy: -2.9994477806055606
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Energy: -1.5101157800855036
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Energy: -2.130798299363354
Energy: -4.229013720604234
Energy: -2.169543565477509
Energy: -2.5377136241373073
Energy: 0.7296820184683743
Energy: -3.141350683960981
Energy: -2.971232726247209
Energy: -3.2026139392430246
Energy: -2.6101708803222854
Energy: -2.9289964682816985
Energy: 0.6936513416458966
Energy: -3.0010501984015416
Energy: -2.684822516354839
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Energy: -3.0058150453846677
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Energy: -3.4994232218945336
Energy: -3.0548240807030695
Energy: -3.2101797708445208
Energy: -2.7017033590943487

minimum gb energy = -4.484273088689924 eV
minimum distance =  2.22376349090233 Angstroms
sigma value = 19


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

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Energy: -0.5470484254361444
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Energy: -1.7418966829306013
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Energy: -1.7567887399117965
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Energy: -1.7052617761190978
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Energy: -1.7150678284365044
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Energy: -1.4003120824567528
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Energy: -1.7098169420919838
Energy: -1.7135731636831335
Energy: -1.2319324902283324
Energy: -1.6162291921067695
Energy: -1.1261835611565743

minimum gb energy = -3.2735975842316742 eV
minimum distance =  2.27577513889891 Angstroms
sigma value = 101


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

Energy: -1.815841192420512
Energy: -0.6324211766292492
Energy: -1.3957258873019243
Energy: -1.336676552220934
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Energy: -1.4995831549589962
Energy: -1.4607754080487465
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Energy: -2.4568312398226744
Energy: -1.5400127460789543
Energy: -1.611450951809962
Energy: -1.700080909482004
Energy: -1.5853005315667692
Energy: -1.7741480303190975
Energy: -1.51985147317634
Energy: -2.005286672308699
Energy: -1.5164631070959527
Energy: -1.576926916097414
Energy: -1.5719184216055218
Energy: -1.4865180528665018
Energy: -2.262403280808373
Energy: -1.3658636029874296
Energy: -1.4174106820725434
Energy: -3.750195598443938
Energy: -3.1063023370422105
Energy: -1.788951895138133

minimum gb energy = -3.750195598443938 eV
minimum distance =  2.30251172399833 Angstroms
sigma value = 33


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

Energy: 0.015996042758199613
Energy: -1.998123012081661
Energy: -1.7936802289060667
Energy: 0.017378430017609914
Energy: -4.0097850855357455
Energy: -1.9543292144667517
Energy: 0.016556869079060853
Energy: -4.1334023511556275
Energy: -4.0668202462832586
Energy: -1.7167440481943979
Energy: -2.797575271097799
Energy: -1.7653429748766387
Energy: 1.2604577306786353
Energy: -3.307896276366987
Energy: -3.3526496786234623
Energy: -1.5913854573472892
Energy: -3.3745982568400454
Energy: -3.410971799868032
Energy: 0.27373497359067106
Energy: -4.060168704235572
Energy: -4.122962248751655
Energy: -1.7167440076898497
Energy: -4.126260351874702
Energy: -1.7653122087818938

minimum gb energy = -4.1334023511556275 eV
minimum distance =  2.40888841837037 Angstroms
sigma value = 1