Model name: model_name=EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000
a1: a1=[1, 0, 0]
a2: a2=[0, 1, 0]
a3: a3=[0, 0, 1]
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=90.0
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: 0.01318753755961167
Energy: -4.277869753993569
Energy: -4.495221035793274
Energy: 0.013656138292151268
Energy: -4.277869753981823
Energy: 0.1989875661561119
Energy: -4.279196432645952
Energy: 0.1989875661561119
Energy: -4.50647836501006
Energy: -4.279196432670446
Energy: -4.185609227443578
Energy: -4.279196432617558
Energy: 0.013656138292151268
Energy: 0.1989875661561119
Energy: -4.279196432768371
Energy: 0.1989875661561119

minimum gb energy = -4.50647836501006 eV
minimum distance =  2.43762276330834 Angstroms
sigma value = 1


========================================
theta = 14.250032697803595
========================================

Energy: -3.7193757426509477
Energy: -4.773633335141313
Energy: -4.9069671658904825
Energy: -5.211516035843968
Energy: -4.795902734376003
Energy: -3.063387633603331
Energy: -3.639523441446598
Energy: -3.0633873554071607
Energy: -4.52625741042773
Energy: -2.6768174132783824
Energy: -4.467913416384765
Energy: -2.676817634362279
Energy: -4.772456710148873
Energy: -4.48268727689811
Energy: -4.647090495974088
Energy: -3.643117227559315
Energy: -5.006289739172407
Energy: -5.528423359115219
Energy: -4.9688822634974645
Energy: -5.612769729827753
Energy: -5.681596604109524
Energy: -4.89209281352883
Energy: -4.841947418739157
Energy: -5.067318448449157
Energy: -4.759399045787698
Energy: -5.258521903157294
Energy: -2.812023543302033
Energy: -5.258193995907016
Energy: -3.9208605023145457
Energy: -5.088357063266651
Energy: -5.537173384163114
Energy: -5.39759778894225
Energy: -4.253550073279194
Energy: -3.947032092357017
Energy: -5.03166440634932
Energy: -4.12447651664046
Energy: -4.6182812898882855
Energy: -5.768340999669694
Energy: -4.459432946184576
Energy: -5.467302119404362
Energy: -4.861569681261272
Energy: -4.753802026754568
Energy: -3.153619288012369
Energy: -4.511365324958395
Energy: -4.348114706062298
Energy: -4.322439714780448
Energy: -4.830221776967054
Energy: -4.241096565533457
Energy: -4.8088863407832685
Energy: -5.218206845047696
Energy: -3.284937751037088
Energy: -5.483693564367158
Energy: -5.666080357292953
Energy: -5.01623172845969
Energy: -4.696707952874274
Energy: -5.090568165015588
Energy: -3.774228040028734
Energy: -5.044562300781739
Energy: -5.008650640914791
Energy: -5.322271549512806
Energy: -3.466810877063992
Energy: -3.50091524373374
Energy: -3.60220877668113
Energy: -3.3011909918336966
Energy: -3.3948912081787874
Energy: -4.9874165707137825
Energy: -4.909506427413016
Energy: -4.987402282031306
Energy: -5.499876872053839
Energy: -5.36306453897028
Energy: -4.558049846523948
Energy: -5.103054752074745
Energy: -4.586077469600615
Energy: -5.642484445650196
Energy: -4.787267599404012
Energy: -5.926365569911846
Energy: -4.024003383485107
Energy: -5.6148460821853705
Energy: -4.987059051476028
Energy: -5.654251754562964
Energy: -2.7547531081993406
Energy: -3.7846781215392493
Energy: -2.5944358129611342
Energy: -3.7846781227333985
Energy: -4.731797049899989
Energy: -4.7000928002477504
Energy: -5.365366750176338
Energy: -4.803734467477081
Energy: -3.699012021964479
Energy: -5.287327277361973
Energy: -3.4368398766747066
Energy: -5.287785769712454
Energy: -3.9465438061679596
Energy: -5.379018331862166
Energy: -2.8587292655950955
Energy: -5.446921330000309
Energy: -3.39652687536769
Energy: -4.704092426056134
Energy: -4.266280663465767
Energy: -4.518812031382732
Energy: -5.444102242080686
Energy: -5.21928283511657
Energy: -4.382895844776033
Energy: -5.268919422522879
Energy: -5.157410229540122
Energy: -5.0776599153532
Energy: -4.456673445979724
Energy: -5.051024014676647
Energy: -4.434406791262814
Energy: -5.243225057350247
Energy: -4.531497863261784
Energy: -5.172179144487563
Energy: -5.276617038547046
Energy: -3.552832017577841
Energy: -5.657811208023697
Energy: -3.741923113552398
Energy: -5.457130936941902
Energy: -4.782302025265742
Energy: -4.291691821437114
Energy: -4.627304782167512
Energy: -4.767932032677429
Energy: -5.31643541863711
Energy: -5.00420121066172
Energy: -5.049826783694384
Energy: -3.6097859773444494
Energy: -5.287946372052886
Energy: -3.423675389192348
Energy: -5.317694683409246
Energy: -4.134357365087989
Energy: -5.095306705419575
Energy: -4.69357709501772
Energy: -5.393509395241798

minimum gb energy = -5.926365569911846 eV
minimum distance =  2.35435806474741 Angstroms
sigma value = 1


========================================
theta = 16.26020470831196
========================================

Energy: -1.67787945356471
Energy: -4.845627011435071
Energy: -4.337676275290926
Energy: -5.222065839176098
Energy: -3.4603843570215402
Energy: -3.749993103186351
Energy: -3.0067995703080515
Energy: -3.813528336364338
Energy: -3.9599323916562406
Energy: -4.5089308836601125
Energy: -4.3104830428850445
Energy: -4.2593325593110976
Energy: -3.4321107147817322
Energy: -4.4851311461394765
Energy: -3.6579371373192178
Energy: -4.439792588938326
Energy: -4.940340600649551
Energy: -4.814106278943476
Energy: -4.687400124674521
Energy: -4.725146328733543
Energy: -3.4697414227629095
Energy: -5.493924804982506
Energy: -3.627347177833328
Energy: -5.467516371992251
Energy: -3.318677853564566
Energy: -3.277887920011516
Energy: -4.362257088283776
Energy: -3.3613340957802396
Energy: -2.619477786164437
Energy: -4.4537668476565555
Energy: -3.809849765890942
Energy: -4.654234850110251
Energy: -2.710442143479665
Energy: -2.5106440459049253
Energy: -4.768786852961164
Energy: -2.4321243145807827
Energy: -4.552730875198375
Energy: -4.391486042098737
Energy: -3.06172489709767
Energy: -4.131985631873484
Energy: -5.0942843747736894
Energy: -3.39898951508364
Energy: -3.347173437737755
Energy: -3.4659448045875156
Energy: -3.8358163587193173
Energy: -5.6018490943354315
Energy: -5.343306884595348
Energy: -5.780993224124733
Energy: -3.4626401823004676
Energy: -4.21875545846213
Energy: -4.312453497071805
Energy: -4.392836638919225
Energy: -3.5548767865116213
Energy: -4.147744427391876
Energy: -4.586331395513661
Energy: -4.410796048118802
Energy: -4.5440835373300175
Energy: -5.155306310512964
Energy: -2.570024517878458
Energy: -5.1700316351792726
Energy: -2.2769014802211394
Energy: -3.698730296287234
Energy: -5.059728697318039
Energy: -3.617507892612447
Energy: -2.6797840553205776
Energy: -3.601781515842817
Energy: -4.116220326473641
Energy: -3.7259690252894835
Energy: -3.8592501858665758
Energy: -3.7430225039792826
Energy: -4.4993364676439525
Energy: -3.719441297259649
Energy: -2.922757967113208
Energy: -5.5531897465865425
Energy: -5.241015469224311
Energy: -5.730922345971433
Energy: -3.667636996057355
Energy: -4.220901497357087
Energy: -4.012450106544553
Energy: -4.277508416340491
Energy: -3.497388914013475
Energy: -4.183407521821247
Energy: -4.263824883977511
Energy: -4.314259628540061
Energy: -3.869500444322773
Energy: -2.8304042939284764
Energy: -3.731983871258933
Energy: -2.825673644343344
Energy: -3.082451798811629
Energy: -4.939938011871489
Energy: -2.8949647680270343
Energy: -4.942134191321073
Energy: -2.6748083926603194
Energy: -5.70920216982896
Energy: -4.492040355169329
Energy: -5.610005769017638
Energy: -5.449309581708349
Energy: -3.066536260387174
Energy: -4.810043377390465
Energy: -3.067046093710635
Energy: -5.446383623510763
Energy: -4.717262181248377
Energy: -3.6147220435624545
Energy: -4.844360891954986
Energy: -3.5553075087190154
Energy: -4.210722031241614
Energy: -3.739473313916685
Energy: -4.2491862472230615
Energy: -3.3561495781608714
Energy: -5.287821928758093
Energy: -3.8858286365960857
Energy: -5.4162189675334
Energy: -5.405029321331564
Energy: -5.113380704346598
Energy: -4.370565607094206
Energy: -5.194256745689928

minimum gb energy = -5.780993224124733 eV
minimum distance =  2.35015859301 Angstroms
sigma value = 25


========================================
theta = 18.924644416051233
========================================

Energy: -3.718404624334157
Energy: -3.6556352792682616
Energy: -3.0734159231978904
Energy: -3.2225384457142927
Energy: -3.698154965268752
Energy: -3.3633512490023176
Energy: -2.8151568700724874
Energy: -3.31108208303008
Energy: -3.656561638844147
Energy: -4.02825632032479
Energy: -2.915185093030377
Energy: -3.9066220626158135
Energy: -3.571509267716053
Energy: -3.081836878067021
Energy: -2.648000920777361
Energy: -3.374960987856453
Energy: -3.850652921979743
Energy: -3.4453425308958634
Energy: -3.674249923034952
Energy: -3.391338847646185
Energy: -3.7542855468343643
Energy: -3.837127608927731
Energy: -3.75890699018957
Energy: -3.7668279282079187
Energy: -2.590809016446038
Energy: -3.612426554556095
Energy: -3.921532680635266
Energy: -3.552022208490168
Energy: -4.095347225803065
Energy: -4.024846434445324
Energy: -3.66833500913612
Energy: -4.202926431147653
Energy: -3.5922013916640165
Energy: -3.835124162708468
Energy: -3.345824779703443
Energy: -3.754802303795852
Energy: -3.449046668524686
Energy: -4.021725366139016
Energy: -3.8737330313120553
Energy: -4.115396158084926
Energy: -3.607512785594323
Energy: -3.3372001030285365
Energy: -4.183578003448516
Energy: -3.3651418608514008
Energy: -2.831148138269863
Energy: -3.5913651278819674
Energy: -4.05574935138881
Energy: -3.4929552597796856
Energy: -2.9092372879146375
Energy: -3.877148838038292
Energy: -3.2085662194755504
Energy: -3.876738648399867
Energy: -3.223233349262336
Energy: -3.3981346912498784
Energy: -3.648135730929224
Energy: -3.4652535630790053
Energy: -2.642324423022239
Energy: -4.261559331362478
Energy: -3.6998309269710705
Energy: -4.344259053057386
Energy: -2.8333107165837927
Energy: -3.305152476141874
Energy: -3.958832161940752
Energy: -3.3588720527749847
Energy: -3.4566551679719617
Energy: -2.8792862449468473
Energy: -2.6644744132298714
Energy: -2.9335852066952928
Energy: -3.1770376118917447
Energy: -3.614059850098062
Energy: -3.7146192362378274
Energy: -3.630349803752849
Energy: -3.958233643128258
Energy: -3.860595483136349
Energy: -3.868719634103515
Energy: -3.8402286520738684
Energy: -2.483864314959551
Energy: -3.3724647368888574
Energy: -2.6603004640849734
Energy: -3.340479887468882
Energy: -3.650029484277732
Energy: -3.3104444753327082
Energy: -3.38697301037884
Energy: -3.4655266968908136
Energy: -3.6798570242669424
Energy: -2.685988831057962
Energy: -3.0913731568800054
Energy: -2.5752305736264067
Energy: -3.9677248350166563
Energy: -4.058803674576772
Energy: -2.6469276585151675
Energy: -3.8044294304119965
Energy: -3.7107055418368016
Energy: -4.1891235115158585
Energy: -4.065249560318212
Energy: -3.892757886638473
Energy: -4.3123108695026415
Energy: -3.925611650798912
Energy: -3.8640160081724777
Energy: -3.9071389071820084

minimum gb energy = -4.344259053057386 eV
minimum distance =  2.35753489928034 Angstroms
sigma value = 9


========================================
theta = 22.619864948040426
========================================

Energy: -1.261626824057387
Energy: -3.2255981183251357
Energy: -2.688515432080642
Energy: -2.725325886554289
Energy: -2.0515797763763195
Energy: -3.539142250200937
Energy: -2.0333072944972526
Energy: -3.5524504007732696
Energy: -1.964984657913437
Energy: -3.681318509068853
Energy: -2.066981901148332
Energy: -3.632711449249932
Energy: -2.0088139088888837
Energy: -3.548122949647533
Energy: -1.8029855397082732
Energy: -3.5810109752341055
Energy: -3.091686713067368
Energy: -3.1677961094881923
Energy: -1.7226658522331453
Energy: -3.1677213278965612
Energy: -1.9536626541123148
Energy: -3.487183048561379
Energy: -1.821771470628424
Energy: -3.518823861703635
Energy: -1.7073539900275603
Energy: -3.6481205250477817
Energy: -3.2980754397667593
Energy: -3.53018605080055
Energy: -2.0156601072191305
Energy: -3.5748717644181762
Energy: -3.3456617443550116
Energy: -3.581209189000109
Energy: -2.0329541721584543
Energy: -3.402087730333369
Energy: -1.752691069625181
Energy: -3.5278058682776328
Energy: -1.980291336053385
Energy: -3.4812880373328716
Energy: -1.9985915226900526
Energy: -3.3203296326181095
Energy: -2.8680545004556803
Energy: -3.603038754153426
Energy: -3.287778896518489
Energy: -3.6382046390474794
Energy: -1.846520120153961
Energy: -3.290656461729571
Energy: -1.7982655921007127
Energy: -3.269557155772119
Energy: -2.1504258363500783
Energy: -3.8509355236050213
Energy: -1.9778412141066513
Energy: -3.819317131307539
Energy: -1.7465941167695238
Energy: -3.577135138788483
Energy: -1.9894139852164316
Energy: -3.5784458402388157
Energy: -1.6544351874241232
Energy: -3.438748673712531
Energy: -3.240178081484071
Energy: -3.4555765974372674
Energy: -3.312358494651374
Energy: -3.518151378601228
Energy: -3.272243873614218
Energy: -3.60107709440539
Energy: -3.3794415194262175
Energy: -3.864408343228047
Energy: -3.052383472921952
Energy: -3.775249493431486
Energy: -3.302639884737127
Energy: -3.451702939946572
Energy: -1.8204404664693699
Energy: -3.478992486339876
Energy: -1.8836738675149802
Energy: -3.3398113486777943
Energy: -1.5328773679928347
Energy: -3.4123521049585253
Energy: -2.0346300040444576
Energy: -3.3884225460671247
Energy: -1.9736094129773358
Energy: -3.3735502536779123
Energy: -3.32082309606963
Energy: -3.5860552188144776
Energy: -1.7328875374847206
Energy: -3.6607463750592903

minimum gb energy = -3.864408343228047 eV
minimum distance =  2.38300067129305 Angstroms
sigma value = 25


========================================
theta = 28.072486935852957
========================================

Energy: -3.0787932529577975
Energy: -3.9155073591590175
Energy: -3.867192654493381
Energy: -3.6092295352392667
Energy: -4.313863164168754
Energy: -3.97876209066144
Energy: -4.596639170406208
Energy: -4.2167679028298
Energy: -3.8574697218158636
Energy: -4.148588790203834
Energy: -4.252276581815065
Energy: -4.20671655850806
Energy: -3.7685302989484537
Energy: -4.174249668337564
Energy: -4.282883308562171
Energy: -4.177139225444713
Energy: -3.82923225266302
Energy: -4.243774948367787
Energy: -3.7122231705025213
Energy: -4.202264164433037
Energy: -4.225453555289135
Energy: -3.6854412655265114
Energy: -4.18511886038827
Energy: -3.868072934335927
Energy: -4.257789210314039
Energy: -4.369910100543835
Energy: -4.47441487154255
Energy: -4.307098449568661
Energy: -4.1436911963769685
Energy: -4.085233600531755
Energy: -4.491994811775617
Energy: -4.04368019981581
Energy: -3.923978019656777
Energy: -4.568702092409738
Energy: -3.588447938510061
Energy: -4.686445721902374
Energy: -4.419890640884049
Energy: -3.994744339964515
Energy: -4.304034991782108
Energy: -4.060688319864154
Energy: -3.888101169546626
Energy: -4.193481131727306
Energy: -4.319550509921843
Energy: -4.226203607311398
Energy: -3.7960796351328416
Energy: -4.100931878316639
Energy: -4.128474786444659
Energy: -4.016203914702363
Energy: -4.334538094933697
Energy: -4.22758288616873
Energy: -1.4491801198024563
Energy: -4.755988256867919
Energy: -4.322072098135647
Energy: -3.9886412655326016
Energy: -4.535430945759401
Energy: -3.8767412091372218
Energy: -3.4569872180775483
Energy: -4.3060455569807345
Energy: -4.140612304859045
Energy: -4.297886748982787
Energy: -3.5740663226924188
Energy: -3.895773951749879
Energy: -4.4310966088719566
Energy: -4.014633748045687
Energy: -4.238258846082497
Energy: -4.172902598941578
Energy: -1.4465640066768632
Energy: -4.14937647378911

minimum gb energy = -4.755988256867919 eV
minimum distance =  2.37093601975425 Angstroms
sigma value = 17


========================================
theta = 31.890791801845708
========================================

Energy: -4.520329470077576
Energy: -4.884323153403924
Energy: -4.8971557666871
Energy: -4.604842763228372
Energy: -2.678966027655362
Energy: -4.460399249957415
Energy: -5.067751033551332
Energy: -4.572883912373943
Energy: -5.042526524233942
Energy: -3.5433815977893235
Energy: -3.0952341337837725
Energy: -3.573977501731934
Energy: -5.05990667942234
Energy: -4.641271169518724
Energy: -5.09467202099863
Energy: -3.319623763626043
Energy: -4.785717547984207
Energy: -4.03714360187454
Energy: -4.701678647908294
Energy: -4.227458303143119
Energy: -4.563408441713619
Energy: -4.197994282899911
Energy: -2.8421771652096286
Energy: -3.9738550184591737
Energy: -4.831074190196331
Energy: -5.022833925183077
Energy: -5.058321997574162
Energy: -5.060212513641383
Energy: -4.2754213436037745
Energy: -4.015074424053342
Energy: -4.772383073242859
Energy: -4.324531630393414
Energy: -5.391010124389963
Energy: -4.576380730821596
Energy: -2.7428181535956497
Energy: -4.396971565898467
Energy: -5.171231597002934
Energy: -3.6067643119586177
Energy: -4.68100096002101
Energy: -3.743098508253218
Energy: -4.923735415338286
Energy: -5.012281534524423
Energy: -5.035405718084985
Energy: -4.959526620513272
Energy: -4.436036006502807
Energy: -0.8675193541382168
Energy: -4.220040394862877
Energy: -0.8678501919307366
Energy: -5.032819954621753
Energy: -4.90001399941443
Energy: -4.78578980970945
Energy: -4.966481706335076
Energy: -4.723720701495547
Energy: -4.955411331637467
Energy: -4.941648578922667
Energy: -4.7022962125144865
Energy: -2.7830817469135134
Energy: -1.3698020245130342
Energy: -2.6483859437068697
Energy: -4.190837004304487
Energy: -3.0052587298860254
Energy: -4.753539933455722
Energy: -5.100825217439799
Energy: -4.610863095468056
Energy: -4.7166766966382525
Energy: -2.7550029143145456
Energy: -5.179704185883338
Energy: -2.7970435287763156
Energy: -4.820383100430205
Energy: -2.8666236056390058
Energy: -4.56245478752774
Energy: -3.0229521973497224
Energy: -4.3704725308075805
Energy: -4.251517490864269
Energy: -4.821896693633479
Energy: -4.210567701281737
Energy: -4.664449364093707
Energy: -5.387121620306089
Energy: -4.225246684336868
Energy: -5.351039230773611
Energy: -4.980409124984608
Energy: -2.230457164148816
Energy: -4.514621003667659
Energy: -2.1712842868804736
Energy: -4.9439612323509845
Energy: -5.215951536488134
Energy: -2.5532963062486704
Energy: -4.9495976144754605
Energy: -5.098169444448193
Energy: -5.088890576246148
Energy: -4.6505461301805
Energy: -5.082993295626345
Energy: -4.443076706313889
Energy: -5.054081706249701
Energy: -4.908316345954735
Energy: -5.047830095533073
Energy: -4.746140906850129
Energy: -4.640967074617507
Energy: -5.028687596857132
Energy: -4.562186333876981
Energy: -4.919861971418672
Energy: -0.570595627804558
Energy: -4.5421785692665555
Energy: -0.5705956281422194
Energy: -4.945051589371197
Energy: -3.6044454527871084
Energy: -5.169072498133473
Energy: -3.4621530140248518
Energy: -4.7765926950808275
Energy: -0.7770803073864779
Energy: -4.734284048599629
Energy: -0.7770811553615347
Energy: -4.801701231358402
Energy: -4.555462160212925
Energy: -4.821449438037812
Energy: -4.43058839503716
Energy: -4.246403425635166
Energy: -4.680582288155793
Energy: -4.603954653342809
Energy: -4.830912079141419

minimum gb energy = -5.391010124389963 eV
minimum distance =  2.34992473260845 Angstroms
sigma value = 53


========================================
theta = 36.86989764584402
========================================

Energy: 0.8138203752715271
Energy: -4.651076710022909
Energy: -4.821944771731107
Energy: 0.559023927274337
Energy: -4.927025044882803
Energy: -4.792290826795817
Energy: -5.0076865438030325
Energy: -4.777789915065613
Energy: -5.057683660377781
Energy: -4.7204480851910695
Energy: -4.91432528009856
Energy: -4.72057832851995
Energy: -5.096384391002737
Energy: -4.768267066751311
Energy: -5.022266642032694
Energy: -4.763264390631981
Energy: -4.885959934483792
Energy: -4.7835492283836905
Energy: -5.097475414007648
Energy: -4.816548973806358
Energy: -5.079374342422072
Energy: -4.741410798800794
Energy: -4.996415753961144
Energy: -4.7953373019452314
Energy: -5.086960894475032
Energy: -4.603387648132991
Energy: -5.401747084326513
Energy: -4.486706808202384
Energy: -4.964353191945971
Energy: -4.772187254168121
Energy: -5.4630179616132875
Energy: -4.8214228732931375
Energy: -4.8150541718635615
Energy: -4.756810881902882
Energy: -5.067208938175407
Energy: -4.80659174782249
Energy: -4.933561116348262
Energy: -4.746735381959279
Energy: -5.0741613111710855
Energy: -4.813344592302798
Energy: -4.93267673099262
Energy: -4.707562794106618
Energy: -4.791849590597088
Energy: -4.732142280268899
Energy: -5.057232415160804
Energy: -4.734103690000696
Energy: -4.827904950212154
Energy: -4.766756208587665
Energy: -5.461908299625128
Energy: -4.751694497388379
Energy: -5.069966284125114
Energy: -4.765328573535283

minimum gb energy = -5.4630179616132875 eV
minimum distance =  2.35310309542036 Angstroms
sigma value = 9


========================================
theta = 41.112090439166934
========================================

Energy: -5.9116800283155335
Energy: -5.915958504158198
Energy: -6.201929422549449
Energy: -5.804349961578915
Energy: -6.036324167651533
Energy: -5.761607813472226
Energy: -6.205935878763998
Energy: -5.772944718279742
Energy: -6.254116828214772
Energy: -6.566954603033233
Energy: -5.842543852280503
Energy: -6.566954628572182
Energy: -6.059790685197013
Energy: -6.076083554976642
Energy: -6.0253475093724775
Energy: -5.882914955926414
Energy: -5.950751038553112
Energy: -3.2038688860240416
Energy: -6.3118846818283085
Energy: -3.203866921636009
Energy: -5.997201171646594
Energy: -6.204687698911286
Energy: -5.901270571226468
Energy: -6.204687698638456
Energy: -6.012328294041677
Energy: -6.292846375782663
Energy: -5.940972560217033
Energy: -6.292857731244895
Energy: -6.082681689984525
Energy: -6.3028932950437975
Energy: -6.22975110578756
Energy: -6.126417715745595
Energy: -6.177470683309447
Energy: -6.06633356865001
Energy: -5.680759314313749
Energy: -6.1534034320697515
Energy: -6.224963506183036
Energy: -6.096239295881452
Energy: -6.1770825943373024
Energy: -6.100240517244749
Energy: -5.818393650874346
Energy: -6.633809261966337
Energy: -6.424163996208463
Energy: -6.633792744817207
Energy: -5.791251931532774
Energy: -6.376380646363814
Energy: -5.915988140160775
Energy: -6.376381215454067
Energy: -5.8554824665306775
Energy: -5.683462965995808
Energy: -5.926544839566476
Energy: -5.827435662635801
Energy: -5.206003008679071
Energy: -5.968993486500637
Energy: -5.79268203302984
Energy: -5.99179143977294
Energy: -6.119713007129655
Energy: -6.251340965516285
Energy: -5.891046031219706
Energy: -6.2513408854743115
Energy: -5.969735724954139
Energy: -5.148265935030018
Energy: -6.3523455180206465
Energy: -5.071112229185817
Energy: -6.0798750873362835
Energy: -3.593420376385205
Energy: -6.21529786887494
Energy: -3.593419311591318
Energy: -6.061286728449633
Energy: -6.133718842317399
Energy: -5.283967870073281
Energy: -6.133687267729447
Energy: -5.87166735989706
Energy: -5.563298748534712
Energy: -5.498260008859847
Energy: -5.563295674628696
Energy: -5.5378799442188456
Energy: -5.923164469008269
Energy: -5.11810941250383
Energy: -5.923142589769303
Energy: -4.775480840423546
Energy: -5.996099201181961
Energy: -5.8913923678400355
Energy: -5.996099669515963
Energy: -5.805026088371667
Energy: -6.398488459057652
Energy: -5.930559834777591
Energy: -6.398487646949399
Energy: -5.831926429209911
Energy: -6.342813296562927
Energy: -5.936399289416147
Energy: -6.340968489354328
Energy: -5.1675546663848335
Energy: -6.060307885011473
Energy: -5.934799530241032
Energy: -6.0211842851176876
Energy: -5.511351978259742
Energy: -3.06716964245678
Energy: -5.623561491299707
Energy: -5.109308524056017
Energy: -5.94355400961101
Energy: -6.182349940306748
Energy: -5.9566117533857055
Energy: -6.3398507345198825
Energy: -6.108135409143597
Energy: -5.935128582954013
Energy: -5.420529809632302
Energy: -5.935610233603996
Energy: -5.151640097755008
Energy: -6.1138150692778686
Energy: -4.987266331704551
Energy: -6.113815618723322
Energy: -5.9088668876603005
Energy: -6.0567649246274815
Energy: -5.788486527482798
Energy: -5.86352596651768
Energy: -6.292158463966392
Energy: -5.631765397922077
Energy: -5.762511082314401
Energy: -5.631765546865395
Energy: -6.2063461557490385
Energy: -6.277328418607205
Energy: -5.801240447263759
Energy: -6.2903141558302575
Energy: -6.221325525519163
Energy: -6.135683640733913
Energy: -6.1481359713973545
Energy: -6.135561148120453
Energy: -6.377815279982369
Energy: -4.857150236318746
Energy: -6.013873795166793
Energy: -4.85714985591074
Energy: -5.415411665642675
Energy: -6.093810806850465
Energy: -6.177778185862476
Energy: -6.093810766908555
Energy: -5.8237660176769195
Energy: -6.2453189161337095
Energy: -5.839017705882244
Energy: -6.245318902748674

minimum gb energy = -6.633809261966337 eV
minimum distance =  2.38909728546042 Angstroms
sigma value = 73


========================================
theta = 43.60281897270362
========================================

Energy: -3.745912550136948
Energy: -3.6324641654500027
Energy: -3.632977456603533
Energy: -2.97007963909363
Energy: -3.5054424898219545
Energy: -3.5619823384249756
Energy: -3.617109193407675
Energy: -3.535471618346478
Energy: -3.6780860211866266
Energy: -3.6457957059641983
Energy: -3.620634914297295
Energy: -3.6465214970385245
Energy: -3.4904412790225345
Energy: -3.477631913127966
Energy: -3.6290054478398726
Energy: -3.3531671059014614
Energy: -3.66505916333829
Energy: -3.182823473082466
Energy: -3.6786777970615256
Energy: -3.101243919676359
Energy: -3.5921577579034545
Energy: -3.6706325604887122
Energy: -3.7466990998244865
Energy: -3.63211020914164
Energy: -3.7546028425127096
Energy: -3.563805313960895
Energy: -3.562355535541642
Energy: -3.666477003951939
Energy: -3.673460919842652
Energy: -3.685530041491381
Energy: -3.527698549370606
Energy: -3.66534312820231
Energy: -3.770577523166305
Energy: -3.4415695263933785
Energy: -3.686382647578124
Energy: -3.3262624076924348
Energy: -3.5294499578381116
Energy: -3.775737787379305
Energy: -3.818416093581587
Energy: -3.775527581986037
Energy: -3.574740920417688
Energy: -3.6616267018708557
Energy: -3.7990043643059526
Energy: -3.727327279139677
Energy: -3.2557770593962654
Energy: -3.669623406016315
Energy: -3.701238645879401
Energy: -3.647152406723999
Energy: -3.6875360729111235
Energy: -3.610379309441101
Energy: -3.735230973853556
Energy: -3.5758822088097633
Energy: -3.4494757213893013
Energy: -3.6452979277258635
Energy: -3.7003885990074283
Energy: -3.7819283665547143
Energy: -3.641317659153333
Energy: -3.250838069179828
Energy: -3.73626345052525
Energy: -3.580667745571399
Energy: -3.2107694766149737
Energy: -3.6375323966261215
Energy: -3.368456651084965
Energy: -3.5850672106810473
Energy: -3.5929428271151695
Energy: -3.454123081918114
Energy: -3.376093749361259
Energy: -3.5459435606062177
Energy: -3.2140518292163103
Energy: -3.6602562820801188
Energy: -3.563129015271583
Energy: -3.640754079041558
Energy: -3.8392667827155567
Energy: -3.5477979027104696
Energy: -3.574338943137157
Energy: -3.565375197379607
Energy: -3.8162214230870464
Energy: -3.962919567893232
Energy: -3.4971475223904225
Energy: -3.9432753850397013
Energy: -3.7145107936808825
Energy: -3.548195388895988
Energy: -3.6855065147823924
Energy: -3.522501919930165
Energy: -3.4637513971087763
Energy: -3.7869693385792496
Energy: -3.607943143404886
Energy: -3.674200622960104

minimum gb energy = -3.962919567893232 eV
minimum distance =  2.37892208763992 Angstroms
sigma value = 7


========================================
theta = 46.39718102729638
========================================

Energy: -5.680661941534978
Energy: -5.310611537120259
Energy: -5.256409750998305
Energy: -5.829399846453001
Energy: -6.111213577533464
Energy: -5.429991263666756
Energy: -5.312157702636438
Energy: -5.449386853358164
Energy: -4.731784232302495
Energy: -5.909936045997378
Energy: -5.376721212220392
Energy: -5.910108179095264
Energy: -5.4187844261070515
Energy: -5.999137023823289
Energy: -5.430374604125593
Energy: -6.012331313619173
Energy: -5.425742035484152
Energy: -5.894678465271101
Energy: -5.669766166155998
Energy: -5.976127475088473
Energy: -5.358410325178496
Energy: -5.57900886155264
Energy: -5.213374005949593
Energy: -5.609906589158851
Energy: -5.365606633547162
Energy: -5.402804484025176
Energy: -5.919200415707068
Energy: -5.402816814521726
Energy: -5.430551018676076
Energy: -5.498723676919182
Energy: -5.506955078106576
Energy: -5.498723544439658
Energy: -5.390564886798559
Energy: -5.723607098574485
Energy: -5.506782440963514
Energy: -5.702812425972824
Energy: -5.554572394824646
Energy: -4.890903322507479
Energy: -5.501327706487245
Energy: -4.896722023919733
Energy: -4.75818559099478
Energy: -5.379082665383796
Energy: -5.50206772107263
Energy: -5.379067586529592
Energy: -4.653891101620234
Energy: -5.477017992628897
Energy: -2.9706123472576524
Energy: -5.477017437023324
Energy: -5.770614438515081
Energy: -5.025203751775384
Energy: -5.628301371297397
Energy: -4.908637785637269
Energy: -5.449118130647457
Energy: -5.795964165597676
Energy: -5.548773731310065
Energy: -5.7959654523199395
Energy: -5.623109571060168
Energy: -5.521569447421248
Energy: -5.480988975045166
Energy: -5.463379924603728
Energy: -5.355484571940594
Energy: -4.988134438269981
Energy: -5.687679794172326
Energy: -4.861826818046614
Energy: -5.501258161683415
Energy: -4.947026486588223
Energy: -5.745450850073242
Energy: -4.962145509002135
Energy: -5.396081734449817
Energy: -5.62354533822707
Energy: -2.246053056060079
Energy: -5.62334064197853
Energy: -5.367579789600904
Energy: -4.091223386069647
Energy: -5.076050968932385
Energy: -4.0912233782199925
Energy: -5.322302764054554
Energy: -5.929739167077511
Energy: -5.419283929957582
Energy: -5.929739167604764
Energy: -2.6562265154916034
Energy: -5.418767076436393
Energy: -5.498477735747375
Energy: -5.413942069858116
Energy: -6.03956834414915
Energy: -5.396547801274635
Energy: -5.359782060391944
Energy: -5.396431861748302
Energy: -5.951376452563394
Energy: -5.401159780869457
Energy: -5.360343273378014
Energy: -5.401159780892586
Energy: -5.459974900174546
Energy: -5.50508866825895
Energy: -5.436136054524678
Energy: -5.583174517352484
Energy: -4.812518622094106
Energy: -5.537434454498877
Energy: -5.675568362461792
Energy: -5.469399460917203
Energy: -5.459657918836005
Energy: -5.922612238828302
Energy: -5.29663914450998
Energy: -5.8820693553586505
Energy: -5.08942765170563
Energy: -5.450968813332676
Energy: -4.730843021348907
Energy: -5.468154149601269
Energy: -5.397460132067855
Energy: -4.521996842120238
Energy: -2.9837868174291824
Energy: -4.661159779114748
Energy: -5.751300558954881
Energy: -5.45940596036069
Energy: -5.391434882923043
Energy: -5.459489913448761
Energy: -4.5769858085978505
Energy: -5.633894378399496
Energy: -5.535129087039948
Energy: -5.631350265162364
Energy: -5.034378680782084
Energy: -5.601013770755324
Energy: -5.468208227035812
Energy: -5.650573252030892

minimum gb energy = -6.111213577533464 eV
minimum distance =  2.35408748493373 Angstroms
sigma value = 29


========================================
theta = 53.13010235415598
========================================

Energy: -3.6654655517580794
Energy: -4.266299067854681
Energy: -4.372143859253732
Energy: -3.6500918433780494
Energy: -4.34636541193256
Energy: -4.307621436219605
Energy: -3.9988878041312006
Energy: -4.28049047299291
Energy: -4.471291043559816
Energy: -4.207467019857852
Energy: -3.5385401552651263
Energy: -4.183343232814458
Energy: -4.431760952433706
Energy: -3.1831479778021508
Energy: -4.096412480541943
Energy: -3.170413710909247
Energy: -4.063277389598497
Energy: -4.464619020024178
Energy: -4.333412514445139
Energy: -4.473021409912089
Energy: -4.415120824998817
Energy: -4.365457860439856
Energy: -4.397670619850388
Energy: -4.4074401868172375
Energy: -4.411019413159135
Energy: -4.42475821416171
Energy: -4.115298960932601
Energy: -4.40730827405791
Energy: -4.448904765552686
Energy: -4.3995813891375555
Energy: -4.4246219727314156
Energy: -4.3889055320907
Energy: -3.591917854376777
Energy: -3.5985095823216753
Energy: -4.474388642746751
Energy: -3.59991905043036

minimum gb energy = -4.474388642746751 eV
minimum distance =  2.40091432272694 Angstroms
sigma value = 5


========================================
theta = 59.48976259388444
========================================

Energy: -4.657464477393601
Energy: -5.780991748596046
Energy: -5.652244204378336
Energy: -5.6902397935941496
Energy: -6.463375396594148
Energy: -3.7220207671669456
Energy: -5.69573874176888
Energy: -3.9255039746121234
Energy: -6.152057938103191
Energy: -6.328468242784929
Energy: -5.698916714008873
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Energy: -5.347114691893717
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Energy: -5.83114472467733
Energy: -4.96484651928231
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Energy: -4.632204222607581
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Energy: -5.330532523010188
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Energy: -6.321217581409326
Energy: -6.134775893168555
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Energy: -5.330645897384314
Energy: -6.087823560299234
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Energy: -6.087823560692772
Energy: -4.833048645233705
Energy: -5.669085747552111
Energy: -5.23870945460115
Energy: -5.629839318433847
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Energy: -4.7604100055612175
Energy: -5.082475270251462
Energy: -4.760410867032581
Energy: -5.216332421016059
Energy: -5.6329214805975845
Energy: -5.56370371954081
Energy: -5.632921465800512
Energy: -5.610092347908112
Energy: -5.798271494703538
Energy: -6.008676365472874
Energy: -5.940935046134665
Energy: -5.721137612853687
Energy: -6.030651867976184
Energy: -5.171624189810479
Energy: -6.0306518672461165
Energy: -5.998050440834349
Energy: -5.819806230824788
Energy: -4.976945458872814
Energy: -5.819806230181007
Energy: -5.776055741282976
Energy: -6.356539161061932
Energy: -5.033352422469689
Energy: -6.3565391662854305
Energy: -4.819366492060105
Energy: -5.116250182749206
Energy: -5.90067364924729
Energy: -5.254195768256365

minimum gb energy = -6.562181411251715 eV
minimum distance =  2.35337925580203 Angstroms
sigma value = 1


========================================
theta = 61.92751306414704
========================================

Energy: -4.801073175426327
Energy: -4.204119549246814
Energy: -3.953785705519642
Energy: -4.734492234260537
Energy: -4.231712293721784
Energy: -4.4069968703640905
Energy: -3.9774258282772412
Energy: -4.383509762149984
Energy: -3.493833407012282
Energy: -4.359267581601389
Energy: -4.139107486155108
Energy: -4.359264170108728
Energy: -3.790138588211899
Energy: -4.3978347766910595
Energy: -4.276040946338299
Energy: -4.3270176992430684
Energy: -3.8266588513948325
Energy: -4.069537261377386
Energy: -4.38782630568452
Energy: -4.0806019134276585
Energy: -4.0753782780770464
Energy: -4.232621051786333
Energy: -4.327631745174394
Energy: -4.2333891630678995
Energy: -4.026487771289565
Energy: -3.5832656220872927
Energy: -3.7863141895571872
Energy: -3.6931792685342884
Energy: -3.4666314979837525
Energy: -4.422460557230727
Energy: -4.106433992427631
Energy: -4.287389646773426
Energy: -3.7610929187824524
Energy: -3.769834488298765
Energy: -4.106578669148114
Energy: -3.7074794184673285
Energy: -4.044870605036374
Energy: -4.182813810381684
Energy: -4.006357598670794
Energy: -4.131915219655642
Energy: -3.4743850486945576
Energy: -4.404987047135593
Energy: -3.9079278465205727
Energy: -4.453632640790616
Energy: -3.5965257905555856
Energy: -4.211415045898348
Energy: -4.635233996023452
Energy: -4.082304840159755
Energy: -4.157745344717383
Energy: -3.9534408353794026
Energy: -3.9436650700850473
Energy: -4.050738437349914
Energy: -3.9676236567414542
Energy: -4.599021907722579
Energy: -4.148996030351546
Energy: -4.64380512835516
Energy: -4.186467574866134
Energy: -4.298367768028785
Energy: -4.041525220757027
Energy: -4.133375965227153
Energy: -4.244638800907631
Energy: -3.8668720971936437
Energy: -3.8375469730659573
Energy: -3.7755050524947964
Energy: -4.32392387867195
Energy: -3.823786812198431
Energy: -3.71429111690866
Energy: -3.6513142340061715
Energy: -4.0697067633541435
Energy: -3.493448922409193
Energy: -3.7421016370560274
Energy: -3.7029035843316227
Energy: -4.337386898497659
Energy: -3.8563632836616826
Energy: -3.8123687432994213
Energy: -3.7240351744181153
Energy: -4.113786053629006
Energy: -4.650023913034343
Energy: -3.4438169679030954
Energy: -4.62870751251446
Energy: -4.1957700281489885
Energy: -4.11592762235315
Energy: -3.8051132390544864
Energy: -4.242360899844201
Energy: -4.293360237330365
Energy: -4.100079647287713
Energy: -4.143100211308422
Energy: -4.18704130798628
Energy: -3.974445969467353
Energy: -4.214712740251504
Energy: -4.308650531146685
Energy: -4.1669780762271404
Energy: -4.138284447523897
Energy: -4.195133137763383
Energy: -3.4310991760568306
Energy: -3.930845500955914

minimum gb energy = -4.801073175426327 eV
minimum distance =  2.37629728948542 Angstroms
sigma value = 17


========================================
theta = 64.01076641616699
========================================

Energy: -7.423041035314983
Energy: -6.179145922178222
Energy: -6.9338298072000955
Energy: -6.066307176983465
Energy: -7.000659036493241
Energy: -5.557281983181893
Energy: -6.338021061181294
Energy: -5.557281982825795
Energy: -6.76375475825538
Energy: -6.233249959981535
Energy: -5.57801694328701
Energy: -6.201338952602944
Energy: -6.194473736244127
Energy: -6.256951942092362
Energy: -6.187708454538008
Energy: -6.256951294343759
Energy: -6.729111487058952
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Energy: -7.797811114205019
Energy: -6.792901747355692
Energy: -7.423603436571343
Energy: -6.155355256828949
Energy: -6.764922100322284
Energy: -6.155352621911053
Energy: -7.401224762838427
Energy: -7.174495528829676
Energy: -6.415459181262339
Energy: -7.174495519656684
Energy: -7.018817079668326
Energy: -7.381430619231428
Energy: -7.108417135544189
Energy: -7.3814306191732655
Energy: -6.8384441376688425
Energy: -6.728753541452681
Energy: -6.164716615185288
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Energy: -6.3358663161572695
Energy: -6.586624953470506
Energy: -6.33599371876285
Energy: -6.168655075776953
Energy: -6.2772304895524496
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Energy: -6.5611827268546525
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Energy: -5.836934334022815
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Energy: -6.268611662894043
Energy: -6.43760196378773
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Energy: -6.281327028327544
Energy: -6.719669131568589
Energy: -6.2813270158460055
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Energy: -6.6970278004887875
Energy: -6.099894084961002
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Energy: -6.718649924599613
Energy: -6.731078599022586
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Energy: -6.814616690055549
Energy: -6.478011224367585
Energy: -6.814616690030622
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Energy: -6.389590344418267
Energy: -6.13453707557812
Energy: -6.389590477304985
Energy: -6.781205703807165
Energy: -6.064400697330934
Energy: -6.984509513779369
Energy: -6.064683606362304
Energy: -6.525885008321504
Energy: -6.1127278985716735
Energy: -6.492495776539034
Energy: -6.112727888338745
Energy: -6.845415938213338
Energy: -6.183070763179901
Energy: -6.839061720439834
Energy: -6.18307079952507
Energy: -6.341957527923167
Energy: -6.6267617013914
Energy: -6.406472534818698
Energy: -6.626764368703309
Energy: -6.226360683314271
Energy: -6.071034893188704
Energy: -6.4711141829746515
Energy: -6.0710348929384965
Energy: -7.4701358209826045
Energy: -6.04861330234713
Energy: -6.3956961700933
Energy: -6.048613290994074
Energy: -6.452587444715296
Energy: -6.761280738787347
Energy: -6.825013411800346
Energy: -6.761280468035064
Energy: -7.356330650434977
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Energy: -5.746125601307861
Energy: -6.753383759915226
Energy: -7.567627773151643
Energy: -7.390988749443416
Energy: -6.543201185538035
Energy: -7.3909908651018625
Energy: -5.891013844160979
Energy: -6.9649183657537
Energy: -6.966604747174535
Energy: -6.9649183655782245
Energy: -6.374673714629491
Energy: -7.242765055157193
Energy: -7.733262171362515
Energy: -7.242765263343109
Energy: -6.563169739615624
Energy: -6.3241585150184
Energy: -7.008247579593439
Energy: -6.317839384161278
Energy: -6.540664418389799
Energy: -5.743298158716705
Energy: -6.086579713194098
Energy: -5.743298168278982
Energy: -6.67600547937305
Energy: -5.4610863609615645
Energy: -5.927733874706855
Energy: -5.46108632417622

minimum gb energy = -7.797811114205019 eV
minimum distance =  2.36951016325232 Angstroms
sigma value = 89


========================================
theta = 67.38013505195957
========================================

Energy: -3.2954711954996503
Energy: -3.136492770869145
Energy: -3.416745518802073
Energy: -2.9422539365703453
Energy: -4.291943544673536
Energy: -3.821942613476534
Energy: -4.380986577775679
Energy: -3.9074905631742594
Energy: -4.284062579493672
Energy: -4.34788284444733
Energy: -3.87722126388172
Energy: -4.374022125948585
Energy: -4.283656395071732
Energy: -3.8437211244361382
Energy: -4.171052889742184
Energy: -3.8237516016427735
Energy: -4.380293357565904
Energy: -4.291877252744717
Energy: -4.134519655346617
Energy: -4.254041912965857
Energy: -4.053292851160337
Energy: -3.606360543977581
Energy: -4.289236328585027
Energy: -3.6190335364052593
Energy: -3.480948462630686
Energy: -3.664550650913885
Energy: -3.632273078513002
Energy: -3.5257136855149565
Energy: -4.234722413680335
Energy: -3.8093550843724677
Energy: -4.279939326220421
Energy: -3.767504512311862
Energy: -4.137073680382819
Energy: -4.078765148661038
Energy: -4.282617583927799
Energy: -4.07961556325723
Energy: -4.309267362610605
Energy: -4.3638619182884835
Energy: -4.019515246414023
Energy: -4.3751664031887305
Energy: -4.14272841703196
Energy: -4.26563047358514
Energy: -4.134957549084501
Energy: -4.265631436781186
Energy: -2.988393821187695
Energy: -4.120668119023125
Energy: -3.091283891104562
Energy: -4.167503657128363
Energy: -3.40541276841079
Energy: -3.5954005394987374
Energy: -2.9100232093031706
Energy: -3.693114800127297
Energy: -4.054693795024996
Energy: -3.921965283543884
Energy: -4.315027784808909
Energy: -4.015308610188487
Energy: -3.3201440270665166
Energy: -4.372643428265127
Energy: -4.042889362805987
Energy: -4.3405380360678985

minimum gb energy = -4.380986577775679 eV
minimum distance =  2.38207564698198 Angstroms
sigma value = 13


========================================
theta = 71.07535558394876
========================================

Energy: -6.309618134924357
Energy: -5.813534199497783
Energy: -4.941161701358734
Energy: -5.696756795418437
Energy: -6.652561169225572
Energy: -4.534290742980192
Energy: -6.447356652344462
Energy: -4.53429074292552
Energy: -6.928648690387956
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Energy: -6.986059105532967
Energy: -6.542464057277584
Energy: -7.230010815000397
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Energy: -6.564482334754692
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Energy: -6.299985805961524
Energy: -5.521808989084269
Energy: -6.943242483930342
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Energy: -4.928289937875972
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Energy: -6.32725828158354
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Energy: -6.179068699834119
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Energy: -6.039761204559587
Energy: -6.083097356965251
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Energy: -6.302239451310209
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Energy: -6.08222373402086
Energy: -6.626420997813592
Energy: -7.24079087600001
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Energy: -7.090950509586923
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Energy: -6.339077729198765
Energy: -7.031047096072433
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Energy: -4.043397817511694
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Energy: -6.549770986790052
Energy: -6.678558825472576
Energy: -6.549770988238197
Energy: -6.574966511973584
Energy: -6.879473656376626
Energy: -7.274577423799941
Energy: -6.879473655553486
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Energy: -4.7767510326695986
Energy: -6.358456168777658
Energy: -6.398225698801931
Energy: -6.755912777136261
Energy: -6.398226508842602
Energy: -5.8315302932364395
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Energy: -2.206137001892178
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Energy: -4.872647475419548
Energy: -4.896592991210406
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Energy: -4.6226117899157915
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Energy: -4.914850020888975
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Energy: -6.124116079184469
Energy: -5.022887503750633
Energy: -6.253330411147068
Energy: -5.628669846228039
Energy: -6.2572801036345265
Energy: -6.330341674367773
Energy: -7.0914301952976855
Energy: -7.239153200275354
Energy: -7.09142781787931
Energy: -6.932405597130679
Energy: -6.74968361711176
Energy: -7.034268511581005
Energy: -6.749683622747362
Energy: -7.012364200782373
Energy: -6.869723624195894
Energy: -6.978415548725182
Energy: -6.869723624190199
Energy: -7.027213774633124
Energy: -7.02258855584634
Energy: -6.897050453538535
Energy: -7.022589266324966
Energy: -6.498929421336648
Energy: -5.323395980087438
Energy: -6.477410116848425
Energy: -5.323395980209261
Energy: -6.892368867223977
Energy: -5.007008667989478
Energy: -4.539982274023633
Energy: -5.007008740384538
Energy: -7.181984299132606
Energy: -6.401643900229085
Energy: -7.236802707434122
Energy: -6.40164389226297

minimum gb energy = -7.274577423799941 eV
minimum distance =  2.38000038689934 Angstroms
sigma value = 37


========================================
theta = 73.73979529168804
========================================

Energy: -3.425840639507443
Energy: -2.9801926222474147
Energy: -2.914685206848216
Energy: -2.9182540168544575
Energy: -2.7047570031445765
Energy: -2.848730779488412
Energy: -3.4983581410316336
Energy: -2.8886410047387194
Energy: -3.4210452953718407
Energy: -2.7210932380726947
Energy: -3.720141251037734
Energy: -2.750301061460737
Energy: -3.154638326929068
Energy: -3.0242875460073986
Energy: -3.7541601032755127
Energy: -3.0943391090561065
Energy: -3.4771192945962794
Energy: -3.5503950377337126
Energy: -3.6237898033742146
Energy: -3.4517928529143793
Energy: -3.0097512040402554
Energy: -3.6232312186514855
Energy: -3.2100151205146643
Energy: -3.649225193483229
Energy: -3.5488937222532644
Energy: -3.7086604534442675
Energy: -3.310466810806608
Energy: -3.6904317216759575
Energy: -3.4368668562684865
Energy: -3.445560094017542
Energy: -3.149311533216962
Energy: -3.2465075442958464
Energy: -3.3970060845860695
Energy: -3.5781393901036527
Energy: -3.0240112572032904
Energy: -3.452752338437269
Energy: -3.252008060773922
Energy: -3.3691055688064417
Energy: -3.339040440046047
Energy: -3.3959647311984047
Energy: -3.516335873306721
Energy: -3.274300563764733
Energy: -3.3158236731474147
Energy: -3.3039360784100866
Energy: -3.041634510145021
Energy: -3.9274998912483805
Energy: -3.6035946856721703
Energy: -3.9751884144744993
Energy: -3.3045196717626513
Energy: -3.822578464687563
Energy: -3.444536274754682
Energy: -3.7835281770162674
Energy: -3.389076003393577
Energy: -3.5611204410322936
Energy: -3.2354644941160107
Energy: -3.534155613053031
Energy: -3.226636553754531
Energy: -3.295611377441766
Energy: -3.2868504818883886
Energy: -3.2154202725102285
Energy: -3.066700538851372
Energy: -3.2634702644604365
Energy: -3.43509439527266
Energy: -3.279291367268321
Energy: -3.1542004954060276
Energy: -3.1767479351362193
Energy: -3.0910693866871077
Energy: -3.0766769899072712
Energy: -2.869346485464836
Energy: -3.0841602798723904
Energy: -3.687026547927439
Energy: -3.140074131055994
Energy: -3.1431561142046123
Energy: -3.039949249127639
Energy: -3.6877882022735045
Energy: -3.0390268333385406
Energy: -3.451492258730062
Energy: -3.47181614990935
Energy: -3.0361571153048224
Energy: -3.5706243767838197

minimum gb energy = -3.9751884144744993 eV
minimum distance =  2.37455373473681 Angstroms
sigma value = 25


========================================
theta = 77.31961650818018
========================================

Energy: -4.6264316922352675
Energy: -3.9469710480336535
Energy: -3.7152632450062866
Energy: -4.379971666541718
Energy: -3.9537864975309116
Energy: -4.604085179294165
Energy: -3.9029239480113804
Energy: -4.60323442220471
Energy: -3.8569985876693362
Energy: -4.324550781809598
Energy: -4.338895283444857
Energy: -4.33518122739393
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Energy: -4.700076235603187
Energy: -4.293938663090639
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Energy: -5.053289544947745
Energy: -4.13483258920737
Energy: -5.053289459050934
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Energy: -4.369981650645796
Energy: -4.289397229467243
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Energy: -3.5585206254888937
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Energy: -4.23804057964029
Energy: -4.3562858754254
Energy: -4.440510210631634
Energy: -4.126550224514119
Energy: -4.036741524563296
Energy: -3.9172088718490023
Energy: -4.516872453447618
Energy: -4.131383234626946
Energy: -3.55073136409806
Energy: -4.066351386806707
Energy: -4.449002431275874
Energy: -4.2540082825330625
Energy: -3.908859902397078
Energy: -4.189828312801617
Energy: -3.788022603842139
Energy: -4.1282589151306786
Energy: -4.45644704844316
Energy: -4.0348512015179985
Energy: -3.459615694300753
Energy: -4.314399208561981
Energy: -4.0893080311227425
Energy: -3.639688629108944
Energy: -4.077776021182606
Energy: -4.06054495143763
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Energy: -4.240961469166026
Energy: -3.8040194285249926
Energy: -4.24712815631861
Energy: -3.633036615159404
Energy: -4.1328504397818495
Energy: -3.666325098224069
Energy: -4.730468495777739
Energy: -4.176752761479768
Energy: -4.6758412089255135
Energy: -3.72644930859832
Energy: -5.054124427995027
Energy: -3.9911841509337345
Energy: -5.054124428675657
Energy: -4.554663067413196
Energy: -4.968694165631537
Energy: -4.54839416829547
Energy: -4.967794056288991
Energy: -2.7734377944192987
Energy: -4.29322221162173
Energy: -4.045200760633682
Energy: -4.372093809519148
Energy: -4.531741599543096
Energy: -3.825604152347856
Energy: -4.036625882256656
Energy: -3.048933429853343
Energy: -4.66802525598396
Energy: -4.152079084045655
Energy: -4.2119290065237225
Energy: -3.978444063244722
Energy: -4.370188649455276
Energy: -4.511470687933173
Energy: -4.467012988595233
Energy: -4.056885295374377
Energy: -3.986728800550772
Energy: -4.154164126951546
Energy: -4.821587335229726
Energy: -4.155732761800149
Energy: -3.868935854957637
Energy: -4.000682761154835
Energy: -3.8857043835398626
Energy: -4.066518232068759
Energy: -4.117363837341901
Energy: -3.1269742124655258
Energy: -3.820851990269059
Energy: -3.9849892467847163

minimum gb energy = -5.054124428675657 eV
minimum distance =  2.3686725509146 Angstroms
sigma value = 41


========================================
theta = 79.61114218453038
========================================

Energy: -5.303430313065675
Energy: -3.7716944970227946
Energy: -4.4959770641151175
Energy: -4.526726677096152
Energy: -4.448021428898559
Energy: -5.71486720993665
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Energy: -4.271319344993716
Energy: -6.0358461534357355
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Energy: -5.592237728361863
Energy: -5.530626894085952
Energy: -5.592227390975316
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Energy: -4.858471609296857
Energy: -4.76537389749086
Energy: -4.858471021977022
Energy: -4.829591046600828
Energy: -5.300880059141451
Energy: -4.2625420486852565
Energy: -5.300880061699531
Energy: -4.684252121932924
Energy: -4.892796016325531
Energy: -4.292266639463113
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Energy: -5.485445819857143
Energy: -5.339769274628913
Energy: -4.277945624790766
Energy: -5.304928442934556
Energy: -4.722107834900735
Energy: -4.109348465207222
Energy: -5.3801057613009
Energy: -4.109386058947866
Energy: -4.964626944209988
Energy: -3.3052310991409177
Energy: -4.588345440652838
Energy: -3.305498094661121
Energy: -4.0743738331646275
Energy: -4.609113075706113
Energy: -4.162670282754743
Energy: -4.6022601881756495
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Energy: -4.230131766727682
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Energy: -4.605152776329685
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Energy: -4.605152688472067
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Energy: -4.931924248098415
Energy: -3.4379175242882347
Energy: -4.931924248633867
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Energy: -5.070993998393517
Energy: -4.772853190683143
Energy: -5.07100921644935
Energy: -4.916231903492644
Energy: -4.1005962054237735
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Energy: -4.100595882127108
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Energy: -4.570732056168032
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Energy: -4.639295097658473
Energy: -3.901893104601949
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Energy: -4.615179612548141
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Energy: -5.6983933332243435
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Energy: -3.824562386984301
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Energy: -5.301827828276557
Energy: -4.5793561507167615
Energy: -4.819693285251533
Energy: -5.560015878119367
Energy: -4.726574275670298
Energy: -5.560015878175821
Energy: -5.362290508793484
Energy: -4.893227473764468
Energy: -4.298314944551391
Energy: -4.992743551322815
Energy: -4.01836929857699
Energy: -4.221497648838585
Energy: -3.9118601711813983
Energy: -4.332112006541625
Energy: -3.97736219639903
Energy: -3.772135000118568
Energy: -5.578502097810425
Energy: -3.905461154752192
Energy: -4.869414850818127
Energy: -4.0349050845383125
Energy: -4.910639984336878
Energy: -4.1803419168232665
Energy: -4.652124094130714
Energy: -4.506894098140779
Energy: -5.413232441361477
Energy: -4.431969948253726
Energy: -4.697609368774471
Energy: -3.8822661355799517
Energy: -5.091876241233607
Energy: -3.882266052502397
Energy: -5.233300447586863
Energy: -4.664102103929021
Energy: -4.705809320974473
Energy: -4.721584354209751
Energy: -5.349851429382875
Energy: -4.233051504428276
Energy: -3.6571439875391207
Energy: -4.233050611621737

minimum gb energy = -6.0358461534357355 eV
minimum distance =  2.38153195025881 Angstroms
sigma value = 15


========================================
theta = 81.20258929000894
========================================

Energy: -7.570657382450203
Energy: -4.459330305832042
Energy: -4.854461643349487
Energy: -5.050001384958761
Energy: -4.562774597784601
Energy: -3.9555110986865065
Energy: -4.949770685899648
Energy: -3.955511098596221
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Energy: -5.0237965554679835
Energy: -5.426664335097349
Energy: -5.023794934751664
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Energy: -6.060807897787725
Energy: -4.573901435314161
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Energy: -7.241795434469837
Energy: -3.9398690209693865
Energy: -7.241794335724232
Energy: -5.441323084991115
Energy: -6.270105825709653
Energy: -5.347091082735505
Energy: -6.270106284073006
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Energy: -4.551662802216163
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Energy: -6.434023679458785
Energy: -5.644335392967354
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Energy: -4.889747465906756
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Energy: -4.573873462138246
Energy: -6.595681586181107
Energy: -4.573873533909252
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Energy: -3.2977929536890564
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Energy: -7.222270768710235
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Energy: -5.752555002095628
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Energy: -4.828490633484095
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Energy: -6.1457525410945655
Energy: -5.872099394641427
Energy: -5.355623449617119
Energy: -5.872099615133103
Energy: -5.19728181313818
Energy: -4.954786296592656
Energy: -5.52183290702806
Energy: -4.9547835985198265
Energy: -4.5452197922367565
Energy: -4.3355331758764795
Energy: -6.683547486770365
Energy: -4.335533176588187
Energy: -5.523965473722934
Energy: -4.89311639232754
Energy: -5.504979163286184
Energy: -4.846226000775129

minimum gb energy = -7.570657382450203 eV
minimum distance =  2.39672398482663 Angstroms
sigma value = 85


========================================
theta = 82.3718503314193
========================================

Energy: -2.05569593750869
Energy: -2.3139288491296024
Energy: -3.5474617778410056
Energy: -3.255351957471041
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Energy: -2.566541184537662
Energy: -2.3340525964266505
Energy: -4.179629759792634
Energy: -2.3340532167705836
Energy: -2.7042421285072757
Energy: -2.99974320699322
Energy: -3.400448243459201
Energy: -2.9625818968120217
Energy: -2.9582768015292538
Energy: -3.040470516126941
Energy: -2.9291688704202072
Energy: -3.0925025434242572
Energy: -2.2790817241644836
Energy: -3.302270186345228
Energy: -3.5095425595039638
Energy: -3.299468555942053
Energy: -2.9346819941872617
Energy: -3.1522028992195747
Energy: -2.9877996975904937
Energy: -3.1446777027171615
Energy: -3.4998307335495964
Energy: -3.875933205146068
Energy: -3.6122692853268963
Energy: -3.8759190805949246
Energy: -2.9521022610924876
Energy: -2.528228056536993
Energy: -3.403525484733196
Energy: -2.5282263624594066
Energy: -3.8336869298392604
Energy: -3.4037315252693974
Energy: -3.68597037428286
Energy: -3.2433284365179476
Energy: -3.241071272412522
Energy: -1.9748021286886555
Energy: -3.38181776271905
Energy: -2.020836390802264

minimum gb energy = -4.179629759792634 eV
minimum distance =  2.3915382961343 Angstroms
sigma value = 113


========================================
theta = 90.0
========================================

Energy: 0.014919995572012491
Energy: 0.08966369254633581
Energy: 0.3189850855437206
Energy: 0.016071341396158467
Energy: -0.2194202015086229
Energy: -0.13199495966175198
Energy: -0.5931425261182924
Energy: -0.13199495966175198
Energy: -0.48695569051731463
Energy: -0.31634618558052563
Energy: -0.08198282243611674
Energy: -0.31634618561099437
Energy: 0.2494744709138051
Energy: -0.6268661469209597
Energy: 0.016265795759137607
Energy: -0.6268661469181647
Energy: -0.30647524861609204
Energy: -0.13688494916360722
Energy: -0.21539846496623874
Energy: -0.13688494967956963
Energy: -0.08058578914277094
Energy: -0.3140172347947463
Energy: 0.029382358500055786
Energy: -0.31401723482108174

minimum gb energy = -0.6268661469209597 eV
minimum distance =  2.46284725527946 Angstroms
sigma value = 1